diff --git a/.codecov.yml b/.codecov.yml index 8577c80d4..568beb57d 100644 --- a/.codecov.yml +++ b/.codecov.yml @@ -7,5 +7,3 @@ coverage: default: target: 60% threshold: 0.5% - - diff --git a/.github/workflows/config/make.inc.gfort b/.github/workflows/config/make.inc.gfort index 7f08fa9df..7e7754e53 100644 --- a/.github/workflows/config/make.inc.gfort +++ b/.github/workflows/config/make.inc.gfort @@ -4,7 +4,7 @@ F90 = gfortran # Keep these committed - we test for the time being only the serial version -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 # Options for debugging When we move to 4.9 add -fsanitize=leak @@ -18,4 +18,3 @@ LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-point # on Ubuntu #======================= LIBS = -llapack -lblas - diff --git a/.github/workflows/config/make.inc.gfort+openmpi b/.github/workflows/config/make.inc.gfort+openmpi index 574e9aad8..4c5a581e9 100644 --- a/.github/workflows/config/make.inc.gfort+openmpi +++ b/.github/workflows/config/make.inc.gfort+openmpi @@ -4,12 +4,12 @@ #=================================== F90 = gfortran -COMMS = mpi -MPIF90 = mpif90 +COMMS = mpi +MPIF90 = mpif90 # Options for debugging When we move to 4.9 add -fsanitize=leak FCOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace -DW90DEV -LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #======================= # System LAPACK and BLAS @@ -18,4 +18,3 @@ LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-point # on Ubuntu #======================= LIBS = -llapack -lblas - diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 4d850d6f2..0ddaeddab 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -5,7 +5,7 @@ on: push: branches: - develop - + jobs: pre-commit: runs-on: ubuntu-20.04 diff --git a/.gitignore b/.gitignore index 4e7318d5a..f3d70e966 100644 --- a/.gitignore +++ b/.gitignore @@ -1,13 +1,31 @@ -wannier90.x -postw90.x -.DS_Store -make.inc -w90chk2chk.x -w90spn2spn.x -libwannier.a -libwan2.a -libwannier.so -libwannier.dylib -*~ -*.x.dSYM +### Build system +cmake-build-*/ +build/ +CMakeLists.txt.user +CMakeCache.txt +CMakeFiles +CMakeScripts +Testing +Makefile +cmake_install.cmake +install_manifest.txt +compile_commands.json +CTestTestfile.cmake +_deps + + +### Other +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +### IDE files .vscode +/.idea + +### Project files +/CMakeUserPresets.json diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index cb78b0a44..5b065def3 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,24 +1,16 @@ repos: -- repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.1.0 - hooks: - - id: check-yaml - - id: trailing-whitespace - files: (?x)^( - config/make[.]inc[.\w]*| - examples/example\d\d[-]?\w*/.+win - )$ - - id: end-of-file-fixer - files: (?x)^( - config/make[.]inc[.\w]*| - examples/example\d\d[-]?\w*/.+win - )$ -- repo: https://github.com/pseewald/fprettify - rev: v0.3.3 - hooks: - - id: fprettify - args: ['--indent', '2'] - exclude: (?x)^( - pwscf/.* - )$ - verbose: true + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.3.0 + hooks: + - id: check-yaml + - id: trailing-whitespace + - id: end-of-file-fixer + - repo: https://github.com/pseewald/fprettify + rev: v0.3.3 + hooks: + - id: fprettify + args: [ '--indent', '2' ] + exclude: (?x)^( + pwscf/.* + )$ + verbose: true diff --git a/CHANGELOG.md b/CHANGELOG.md index 58dc7e469..3a2be9b92 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -64,7 +64,7 @@ Moreover, it generates a new file `seedname_band.labelinfo.dat` with information ### New postw90 features, optimizations and new post-processing codes - Calculation of nonlinear shift currents according to the formalism given in J. Ibañez-Azpiroz, S. S. Tsirkin and I. Souza, arXiv:1804.04030 (2018) + example 25 [[#181]](https://github.com/wannier-developers/wannier90/pull/181) [[#180]](https://github.com/wannier-developers/wannier90/pull/180) - + - New gyrotropic module implementing the method described in S. S. Tsirkin, P. Aguado Puente and I. Souza, arXiv:1710.03204 [[#160]](https://github.com/wannier-developers/wannier90/pull/160) - G0W0 interface for Wannier90 (tested with QE and Yambo) and documentation [[#102]](https://github.com/wannier-developers/wannier90/pull/102) [[#96]](https://github.com/wannier-developers/wannier90/pull/96) @@ -115,7 +115,7 @@ Moreover, it generates a new file `seedname_band.labelinfo.dat` with information - Added pre-commit hooks to fix indentation and trailing whitespace [[#203]](https://github.com/wannier-developers/wannier90/pull/203) - Add support for dynamic library compilation [[#188]](https://github.com/wannier-developers/wannier90/pull/188) - + - Added config file for Mac OS X using HomeBrew [[#118]](https://github.com/wannier-developers/wannier90/pull/118) - Small fix to have some compilers (NAG) not to complain [[#93]](https://github.com/wannier-developers/wannier90/pull/93) diff --git a/CMakeLists.txt b/CMakeLists.txt index d8f0bc69e..de2991249 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,162 +1,116 @@ -cmake_minimum_required(VERSION 3.12) - -project(wannier90 VERSION 4.0.0 LANGUAGES Fortran) # welcome to Wannier90! - -include(GNUInstallDirs) - -# -Dwith_mpi=off for serial build (default MPI) -# otherwise: -# -Dwith_mpif08=off to disable use of f08 MPI module, to use f90 module instead -# -Dwith_mpih=on to force use of mpif.h include file - -option(with_mpi "build MPI version" ON) -if (with_mpi) - option(with_mpif08 "build MPI version using f08 module" ON) - option(with_mpih "build MPI version using Fortran 77 mpif.h header" OFF) - if(with_mpih) - set(with_mpif08 OFF) - endif() -endif() - -if(with_mpi) - find_package(MPI REQUIRED) - include_directories(${MPI_Fortran_INCLUDE_PATH}) - message(STATUS "MPI_Fortran_INCLUDE_PATH ${MPI_Fortran_INCLUDE_PATH}") - set(LIBS ${LIBS} ${MPI_Fortran_LINK_FLAGS} ${MPI_Fortran_LIBRARIES}) - if(with_mpif08) - # default to using f08 if available, falling back to f90 - if(MPI_Fortran_HAVE_F08_MODULE) - add_compile_definitions("MPI08") - elseif(MPI_Fortran_HAVE_F90_MODULE) - add_compile_definitions("MPI90") - message(WARNING "MPI f08 module not found, falling back to f90") - else() - message(FATAL_ERROR "MPI f90 module not found and MPI f08 module not found") - endif() - elseif(with_mpih) - # use f77 interface if explicitly requested - if(MPI_Fortran_HAVE_F77_HEADER) - add_compile_definitions("MPIH") - else() - message(FATAL_ERROR "Fortran 77 mpif.h header requested but not found") - endif() - else() - # if f08 is not requested, then use f90 interface - if(MPI_Fortran_HAVE_F90_MODULE) - add_compile_definitions("MPI90") - else() - message(FATAL_ERROR "MPI f90 module not found") - endif() - endif() - add_compile_definitions("MPI") -else() - message(STATUS "(serial build)") -endif() - -find_package(BLAS REQUIRED) # binaries require blas -if (BLAS_FOUND) - set(LIBS ${LIBS} ${BLAS_LIBRARIES}) -endif() - -set(CMAKE_POSITION_INDEPENDENT_CODE ON) - -# common objects -set(src ${PROJECT_SOURCE_DIR}/src/comms.F90 - ${PROJECT_SOURCE_DIR}/src/constants.F90 - ${PROJECT_SOURCE_DIR}/src/error_base.F90 - ${PROJECT_SOURCE_DIR}/src/error.F90 - ${PROJECT_SOURCE_DIR}/src/io.F90 - ${PROJECT_SOURCE_DIR}/src/kmesh.F90 - ${PROJECT_SOURCE_DIR}/src/readwrite.F90 - ${PROJECT_SOURCE_DIR}/src/types.F90 - ${PROJECT_SOURCE_DIR}/src/utility.F90 - ${PROJECT_SOURCE_DIR}/src/ws_distance.F90) - -# wannier90.x specific -set(srcw90 ${PROJECT_SOURCE_DIR}/src/disentangle.F90 - ${PROJECT_SOURCE_DIR}/src/hamiltonian.F90 - ${PROJECT_SOURCE_DIR}/src/overlap.F90 - ${PROJECT_SOURCE_DIR}/src/plot.F90 - ${PROJECT_SOURCE_DIR}/src/sitesym.F90 - ${PROJECT_SOURCE_DIR}/src/transport.F90 - ${PROJECT_SOURCE_DIR}/src/wannier90_readwrite.F90 - ${PROJECT_SOURCE_DIR}/src/wannier90_types.F90 - ${PROJECT_SOURCE_DIR}/src/wannierise.F90) - -# postw90.x specific -set(srcp90 ${PROJECT_SOURCE_DIR}/src/postw90/berry.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/boltzwann.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/dos.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/geninterp.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/get_oper.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/gyrotropic.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/kpath.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/kslice.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/postw90_common.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/postw90_readwrite.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/postw90_types.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/spin.F90 - ${PROJECT_SOURCE_DIR}/src/postw90/wan_ham.F90) - -# library specific -set(srclib ${PROJECT_SOURCE_DIR}/src/library_interface.F90) - -# library objects to avoid recompilation of common objects -add_library(obj_common OBJECT ${src}) -add_library(obj_wann90 OBJECT ${srcw90} $) -add_library(obj_post90 OBJECT ${srcp90} $) -add_library(obj_lib OBJECT ${srclib} $ $ ) - -# shared library -add_library(dynamic_lib SHARED $ $ $) -set_property(TARGET dynamic_lib PROPERTY VERSION ${PROJECT_VERSION}) -#set(soserial "2") # version 2 of library, but wannier90 version 4.0.0, to messy -#set_property(TARGET dynamic_lib PROPERTY SOVERSION ${soserial}) -set_property(TARGET dynamic_lib PROPERTY OUTPUT_NAME wannier90) -install(TARGETS dynamic_lib LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}) - -# static library -add_library(static_lib STATIC $ $ $) -set_property(TARGET static_lib PROPERTY VERSION ${PROJECT_VERSION}) -set_property(TARGET static_lib PROPERTY OUTPUT_NAME wannier90) -install(TARGETS static_lib ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) - -# wannier90.x executable -add_executable(wannier90.x ${PROJECT_SOURCE_DIR}/src/wannier_prog.F90 $ $) -target_link_libraries(wannier90.x dynamic_lib ${LIBS}) -install(TARGETS wannier90.x RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}) - -# postw90.x executable -add_executable(postw90.x ${PROJECT_SOURCE_DIR}/src/postw90/postw90.F90 $ $) -target_link_libraries(postw90.x ${LIBS}) -install(TARGETS postw90.x RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}) - -# include files -install(FILES ${PROJECT_SOURCE_DIR}/src/library_interface.F90 DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) -install(FILES ${CMAKE_CURRENT_BINARY_DIR}/w90_helper_types.mod DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) - -# pkg-config -configure_file(wannier90.pc.cmake ${CMAKE_CURRENT_BINARY_DIR}/wannier90.pc) -install(FILES ${CMAKE_CURRENT_BINARY_DIR}/wannier90.pc DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/pkgconfig COMPONENT pkgconfig) - -# test system -include(CTest) - -# currently, test runner expects these utilities to be in the top level build directory -add_executable(w90chk2chk.x ${PROJECT_SOURCE_DIR}/src/w90chk2chk.F90 $) -target_link_libraries(w90chk2chk.x ${LIBS}) - -add_executable(w90spn2spn.x ${PROJECT_SOURCE_DIR}/src/w90spn2spn.F90 $) -target_link_libraries(w90spn2spn.x ${LIBS}) - -# copy entire test bumpf to build directory -# warning, currently the run_tests script invokes gnumake to unzip some checkpoint files -# fixme, translate those to explicit targets here (see Makefiles in specific test dirs) -file(COPY ${PROJECT_SOURCE_DIR}/test-suite/checkpoints DESTINATION test-suite) -file(COPY ${PROJECT_SOURCE_DIR}/test-suite/run_tests DESTINATION test-suite) -file(COPY ${PROJECT_SOURCE_DIR}/test-suite/testcode DESTINATION test-suite) -file(COPY ${PROJECT_SOURCE_DIR}/test-suite/tests DESTINATION test-suite) -file(COPY ${PROJECT_SOURCE_DIR}/test-suite/tools DESTINATION test-suite) - -# but the run_tests python must be executed in the test-suite directory -add_subdirectory(test-suite) +cmake_minimum_required(VERSION 3.18) + +project(Wannier90 + VERSION 4.0.0 + DESCRIPTION "Compute maximally-localised Wannier functions." + HOMEPAGE_URL https://www.wannier90.org + LANGUAGES Fortran + ) + +## Options +option(WANNIER90_WITH_MPI "Wannier90: Build library as a shared library" OFF) +option(WANNIER90_SHARED_LIBS "Wannier90: Build library as a shared library" ${PROJECT_IS_TOP_LEVEL}) +option(WANNIER90_INSTALL "Wannier90: Install files" ${PROJECT_IS_TOP_LEVEL}) +option(WANNIER90_TEST "Wannier90: Build unit tests" ${PROJECT_IS_TOP_LEVEL}) + +## Variable setup +if (NOT CMAKE_BUILD_TYPE) + set(CMAKE_BUILD_TYPE Release) +endif () +if (WANNIER90_INSTALL) + include(GNUInstallDirs) + include(CMakePackageConfigHelpers) +endif () +if (NOT CMAKE_Fortran_MODULE_DIRECTORY) + set(CMAKE_Fortran_MODULE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/fortran_mods) +endif () +set(BUILD_SHARED_LIBS ${WANNIER90_SHARED_LIBS}) + +## Third-party libraries +find_package(BLAS REQUIRED) +find_package(LAPACK REQUIRED) +if (WANNIER90_WITH_MPI) + find_package(MPI REQUIRED) +endif () + +## Main targets +add_executable(Wannier90_exe) +set_target_properties(Wannier90_exe PROPERTIES + OUTPUT_NAME wannier90.x + EXPORT_NAME exe) +#add_library(Wannier90::exe ALIAS Wannier90_exe) +add_executable(Wannier90_post) +set_target_properties(Wannier90_post PROPERTIES + OUTPUT_NAME postw90.x + EXPORT_NAME post) +#add_library(Wannier90::post ALIAS Wannier90_post) +add_library(Wannier90_lib) +set_target_properties(Wannier90_lib PROPERTIES + OUTPUT_NAME wannier90 + EXPORT_NAME wannier90 + VERSION ${PROJECT_VERSION} + SOVERSION ${PROJECT_VERSION_MAJOR}) +add_library(Wannier90::wannier90 ALIAS Wannier90_lib) + +## Main implementations +add_subdirectory(src) + +## Testing +if (WANNIER90_TEST) + enable_testing() + add_executable(w90chk2chk.x) + add_executable(w90spn2spn.x) + add_subdirectory(test-suite) +endif () + +## Installs +if (WANNIER90_INSTALL) + configure_file(cmake/wannier90.pc.in wannier90.pc) + install(FILES ${CMAKE_CURRENT_BINARY_DIR}/wannier90.pc + DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig + COMPONENT Wannier90_Development) + write_basic_package_version_file( + ${CMAKE_CURRENT_BINARY_DIR}/Wannier90ConfigVersion.cmake + VERSION ${PROJECT_VERSION} + COMPATIBILITY SameMajorVersion) + configure_package_config_file( + cmake/Wannier90Config.cmake.in + Wannier90Config.cmake + INSTALL_DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/Wannier90) + install(FILES ${CMAKE_CURRENT_BINARY_DIR}/Wannier90ConfigVersion.cmake + ${CMAKE_CURRENT_BINARY_DIR}/Wannier90Config.cmake + DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/Wannier90 + COMPONENT Spglib_Development) + install(EXPORT Wannier90Targets + FILE Wannier90Targets.cmake + NAMESPACE ${ARGS_PROJECT}:: + DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/Wannier90 + COMPONENT Wannier90_Development) + export(EXPORT Wannier90Targets + FILE Wannier90Targets.cmake + NAMESPACE Wannier90::) +endif () + +## Make project available to FetchContent +if (NOT PROJECT_IS_TOP_LEVEL) + # Propagate variables for FetchContent + # All variables have to be consistent with CMakeExtraUtilsConfig.cmake + set(Wannier90_MPI ${WANNIER90_WITH_MPI}) + if (CMAKE_VERSION VERSION_LESS 3.25) + # TODO: Remove when cmake 3.25 is commonly distributed + set(Wannier90_VERSION ${Wannier90_VERSION} PARENT_SCOPE) + set(Wannier90_VERSION_MAJOR ${Wannier90_VERSION_MAJOR} PARENT_SCOPE) + set(Wannier90_VERSION_MINOR ${Wannier90_VERSION_MINOR} PARENT_SCOPE) + set(Wannier90_VERSION_PATCH ${Wannier90_VERSION_PATCH} PARENT_SCOPE) + set(Wannier90_VERSION_TWEAK ${Wannier90_VERSION_TWEAK} PARENT_SCOPE) + set(Wannier90_MPI ${Wannier90_MPI} PARENT_SCOPE) + endif () + return(PROPAGATE + Wannier90_VERSION + Wannier90_VERSION_MAJOR + Wannier90_VERSION_MINOR + Wannier90_VERSION_PATCH + Wannier90_VERSION_TWEAK + Wannier90_MPI + ) +endif () diff --git a/CMakePresets.json b/CMakePresets.json new file mode 100644 index 000000000..3db1fed99 --- /dev/null +++ b/CMakePresets.json @@ -0,0 +1,12 @@ +{ + "version": 6, + "cmakeMinimumRequired": { + "major": 3, + "minor": 25, + "patch": 0 + }, + "include": [ + "cmake/CMakePresets-defaults.json", + "cmake/CMakePresets-CI.json" + ] +} diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index 00facb273..111c94a42 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -27,7 +27,7 @@ FORD annotations should be included in all code that is developed ## Test suite A set of tests is provided with Wannier90, in the folder `test-suite`. -If you add new functionality, **it is required that you also add the respective tests** to make sure the functionality always behaves as expected. +If you add new functionality, **it is required that you also add the respective tests** to make sure the functionality always behaves as expected. Try to add only tests that run within a few seconds. In most cases, this is possible (tests do not need to be converged, just need to check that the functionality is working as expected). @@ -46,7 +46,7 @@ http://nvie.com/posts/a-successful-git-branching-model/ The main development branch is called `develop`. Typically, a developer: * creates a fork of the project * creates a new branch, branching off from develop, for each different feature, and makes modifications on their fork/branch - + *Note*: using different branches is important. The reason is the following: if you create a pull request, until when it is accepted, if you continue committing in the same branch, the pull request gets updated. Now, if you work at the same time on two features, and one of the two is not yet acceptable, we cannot accept the pull request (so if they come in the same request, neither of them gets accepted). So please work in different branches, and do different pull requests for different features. * When ready to merge changes back, a pull request is made on `develop`. @@ -60,7 +60,7 @@ New official releases of the code will be tagged as `vX.Y` (major releases) or ` Pull requests made on the `develop` branch will go to the Wannier Developers' Group for consideration. Here is a checklist of necessary conditions that must be met for a pull request to be accepted: * The coding style has been adopted -* `CHANGE.log` has been updated +* `CHANGE.log` has been updated * `/doc/user_guide/` has been updated (e.g., if new input parameters, new functionality, or a new input/output files have been added) * At least an example has been added to the tutorial set in `/examples`, and `/examples/README` and `/doc/tutorial/` have been updated accordingly (e.g., if new functionality has been added) * A test case has been added to `/test-suite/` (e.g., if new functionality has been added) @@ -69,4 +69,4 @@ Pull requests made on the `develop` branch will go to the Wannier Developers' Gr Whilst we expect to accept the majority of pull requests, it is possible that we will not accept all pull requests. In such cases we will always endeavour to explain to the developer our reasons for not doing so. ## List of contributors -Prior to each release of the code, the Wannier Developers’ Group will update the list of contributors in the `README` file in the root of the distribution so that contributions are appropriately attributed and contributors receive due recognition for their contributions. +Prior to each release of the code, the Wannier Developers’ Group will update the list of contributors in the `README` file in the root of the distribution so that contributions are appropriately attributed and contributors receive due recognition for their contributions. diff --git a/README.install b/README.install index a3dc9dd2a..e64f94152 100644 --- a/README.install +++ b/README.install @@ -1,8 +1,8 @@ ========= WANNIER90 - ========= - - The Maximally-Localised Generalised Wannier Functions Code + ========= + + The Maximally-Localised Generalised Wannier Functions Code @@ -17,14 +17,14 @@ Configuration: The system dependent parameters (e.g. compiler name) are contained in a file called 'make.inc'. Sample files may be found in the ./config/ directory. - Choose one that is nearest to your setup and copy it to make.inc. You may - need to edit it, for example to give the correct library path for your + Choose one that is nearest to your setup and copy it to make.inc. You may + need to edit it, for example to give the correct library path for your machine. - + On a linux system with the intel compiler build Wannier90 by typing cp ./config/make.inc.ifort ./make.inc - make + make IMPORTANT NOTE: a GNU version of the make utility is needed to compile Wannier90. @@ -65,23 +65,23 @@ The default DESTDIR is empty, and the default PREFIX is /usr. In order to compile the postw90.x executable in its parallel version, you have - to specify + to specify COMMS=mpi inside the make.inc file (some of the example files already contain this line) and moreover define the parallel compiler using the MPIF90 flag, for instance: MPIF90=mpiifort - + Compiler: If your operating system came with a Fortran compiler or you have a commercial compiler (such as ifort) this should give the best performance. - + Libraries: For Wannier90 to perform well a well optimised BLAS library should be used. Many commercial operating systems and compilers provide well optimised BLAS libraries. ATLAS is one of the fastest implementations http://math-atlas.sourceforge.net/ - ACML AMD provides optimised BLAS for AMD processors - http://developer.amd.com/acml.aspx - LAPACK can be obtained from the netlib website. It also includes a + ACML AMD provides optimised BLAS for AMD processors + http://developer.amd.com/acml.aspx + LAPACK can be obtained from the netlib website. It also includes a non-optimised BLAS. http://www.netlib.org/lapack/ @@ -101,12 +101,12 @@ Parallel builds is to be used to compile wannier90. The specific interface to be used must be chosen by setting COMMS in make.inc - to one of "mpi08", "mpi90" or "mpih" (plain "mpi" is the same as "mpi90"). + to one of "mpi08", "mpi90" or "mpih" (plain "mpi" is the same as "mpi90"). Particularly when wannier90 is to be used in library mode, the MPI interface specified by COMMS must be the same as that used in the calling code; otherwise using the fortran08 is recommended. - + Linux x86,x86-64 ---------------- @@ -114,13 +114,13 @@ Linux x86,x86-64 1- make.inc.ifort Compiler: Intel (ifc,ifort,iforte) Libraries: Intel mkl - (ATLAS BLAS is faster for AMD processors) + (ATLAS BLAS is faster for AMD processors) 2- make.inc.pathscale Compiler: Pathscale (pathf90) - Libraries: acml + Libraries: acml - 3- make.inc.nag + 3- make.inc.nag Compiler: NAG (f95) Libraries: ATLAS + LAPACK (maybe acml) [note in our experience the NAG compiler does not produce well optimised code] @@ -171,15 +171,15 @@ IBM PowerPC/power series. Linux or AIX Compiler: xlf95 Libraries: ESSL + LAPACK Note: ESSL does not provide a complete lapack installation. - If your machine does not have a full LAPACK install, + If your machine does not have a full LAPACK install, download the netlib LAPACK. You might want to use - the essl wrappers from + the essl wrappers from http://www.netlib.org/lapack/essl/ Windows ------- There are many commercial Fortran compilers for windows. - We haven't included make.inc files for these as we don't + We haven't included make.inc files for these as we don't have access to them. Wannier90 should compile just fine. I use cygwin (http://www.cygwin.com/) which provides a bash shell. @@ -187,16 +187,16 @@ Windows 1- make.inc.g95 Compiler: g95 (within cygwin) Libraries: LAPACK and ATLAS (cygwin comes with a lapack and blas library, - but I think they have been compiled with g77. I had problems making + but I think they have been compiled with g77. I had problems making a working executable. I suggest building your own) 2- make.inc.pgf90 Compiler: Portland Group (pgf90) Libaries: pg supplied lapack and blas - + PREPROCESSOR FLAGS ------------------ -To add a preprocessor flag, add it to the FCOPTS and LDOPTS variables in the +To add a preprocessor flag, add it to the FCOPTS and LDOPTS variables in the make.inc file. For instance, if the flag is called EXIT_FLAG, you can simply append -DEXIT_FLAG @@ -214,7 +214,7 @@ at the end of the make.inc file, you can add the lines Flags ----- -* EXIT_FLAG +* EXIT_FLAG If defined (and if your compiler supports it), returns an exit status =/= 0 when the code exits due to an error (while it returns 0 on correct completion). diff --git a/README.rst b/README.rst index abcab29c0..79172f469 100644 --- a/README.rst +++ b/README.rst @@ -2,12 +2,12 @@ Wannier90 ========= -The Maximally-Localised Generalised Wannier Functions Code +The Maximally-Localised Generalised Wannier Functions Code ---------------------------------------------------------- The homepage of the Wannier90 code is http://www.wannier.org -The code is hosted on +The code is hosted on GitHub_. .. _GitHub: https://github.com/wannier-developers/wannier90 @@ -16,9 +16,9 @@ How to contribute +++++++++++++++++ Discussions about development, roadmap, and further information of interest -to developers and contributors can be found on the +to developers and contributors can be found on the `GitHub wiki`_. -In particular, if you want to contribute, you should first read the +In particular, if you want to contribute, you should first read the `guide to contributors`_ section. .. _GitHub wiki: https://github.com/wannier-developers/wannier90/wiki/ContributorsGuide @@ -26,42 +26,42 @@ In particular, if you want to contribute, you should first read the How to cite +++++++++++ -Please cite the following paper in any publications arising from the use of +Please cite the following paper in any publications arising from the use of this code: - G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, - D. Gresch, C. Johnson, T. Koretsune, J Ibañez-Azpiroz, H. Lee, J.M. Lihm, - D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, Y. Nohara, Y. Nomura, - L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S.S. Tsirkin, - M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A.A. Mostofi, J.R. Yates, - Wannier90 as a community code: new features and applications, + G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, + D. Gresch, C. Johnson, T. Koretsune, J Ibañez-Azpiroz, H. Lee, J.M. Lihm, + D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, Y. Nohara, Y. Nomura, + L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S.S. Tsirkin, + M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A.A. Mostofi, J.R. Yates, + Wannier90 as a community code: new features and applications, `J. Phys. Cond. Matt. 32, 165902`_ (2020) .. _J. Phys. Cond. Matt. 32, 165902: https://doi.org/10.1088/1361-648X/ab51ff If you are using versions 2.x of the code, cite instead: - - A.A. Mostofi, J.R. Yates, G. Pizzi, Y.S. Lee, I. Souza, - D Vanderbilt, N Marzari, *An updated version of wannier90: A tool for - obtaining maximally-localised Wannier functions*, - `Comput. Phys. Commun. 185, 2309 (2014)`_ + + A.A. Mostofi, J.R. Yates, G. Pizzi, Y.S. Lee, I. Souza, + D Vanderbilt, N Marzari, *An updated version of wannier90: A tool for + obtaining maximally-localised Wannier functions*, + `Comput. Phys. Commun. 185, 2309 (2014)`_ .. _Comput. Phys. Commun. 185, 2309 (2014): http://doi.org/10.1016/j.cpc.2014.05.003 For the method please cite: N. Marzari and D. Vanderbilt, - *Maximally Localized Generalised Wannier Functions for Composite Energy Bands*, + *Maximally Localized Generalised Wannier Functions for Composite Energy Bands*, `Phys. Rev. B 56 12847 (1997)`_ - + I. Souza, N. Marzari and D. Vanderbilt, - *Maximally Localized Wannier Functions for Entangled Energy Bands*, + *Maximally Localized Wannier Functions for Entangled Energy Bands*, `Phys. Rev. B 65 035109 (2001)`_ - Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates, Ivo Souza, + Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates, Ivo Souza, David Vanderbilt, - *Maximally localized Wannier functions: Theory and applications*, - `Rev. Mod. Phys. 84, 1419 (2012)`_ + *Maximally localized Wannier functions: Theory and applications*, + `Rev. Mod. Phys. 84, 1419 (2012)`_ .. _Phys. Rev. B 56 12847 (1997): http://dx.doi.org/10.1103/PhysRevB.56.12847 .. _Phys. Rev. B 65 035109 (2001): http://dx.doi.org/10.1103/PhysRevB.65.035109 @@ -71,8 +71,8 @@ For the method please cite: Licence +++++++ -The Wannier90 code is licensed under GPLv2. -You can read the licence text in the LICENSE file in the root directory +The Wannier90 code is licensed under GPLv2. +You can read the licence text in the LICENSE file in the root directory of the Wannier90 distribution. FAQ diff --git a/autodoc/README.txt b/autodoc/README.txt index a26296d3e..eb76a15b0 100644 --- a/autodoc/README.txt +++ b/autodoc/README.txt @@ -6,7 +6,7 @@ The auto-generated documentation is build using FORD (https://github.com/cmacmac To create the documentation, install FORD and run ford project.md - + The main page of the documentation will be ./build/index.html For working on the autodoc, you can use diff --git a/cmake/CMakePresets-CI.json b/cmake/CMakePresets-CI.json new file mode 100644 index 000000000..611833ecb --- /dev/null +++ b/cmake/CMakePresets-CI.json @@ -0,0 +1,149 @@ +{ + "version": 6, + "include": [ + "CMakePresets-defaults.json" + ], + "configurePresets": [ + { + "name": "ci-base", + "hidden": true, + "generator": "Ninja", + "inherits": [ + "default" + ], + "cacheVariables": { + "WANNIER90_TEST": { + "type": "BOOL", + "value": true + } + }, + "errors": { + "deprecated": true + } + }, + { + "name": "gcc-ci", + "displayName": "Configure preset for GCC toolchain", + "inherits": [ + "ci-base" + ], + "binaryDir": "cmake-build-gcc", + "cacheVariables": { + "CMAKE_Fortran_COMPILER": { + "type": "FILEPATH", + "value": "gfortran" + }, + "CMAKE_LINKER": { + "type": "FILEPATH", + "value": "ld" + } + } + }, + { + "name": "intel-ci", + "displayName": "Configure preset for Intel toolchain", + "inherits": [ + "ci-base" + ], + "binaryDir": "cmake-build-intel", + "cacheVariables": { + "CMAKE_Fortran_COMPILER": { + "type": "FILEPATH", + "value": "ifx" + } + } + } + ], + "buildPresets": [ + { + "name": "ci-base", + "hidden": true, + "inherits": [ + "default" + ], + "cleanFirst": true + }, + { + "name": "gcc-ci", + "displayName": "Build preset for GCC toolchain", + "inherits": [ + "ci-base" + ], + "configurePreset": "gcc-ci" + }, + { + "name": "intel-ci", + "displayName": "Build preset for Intel toolchain", + "inherits": [ + "ci-base" + ], + "configurePreset": "intel-ci" + } + ], + "testPresets": [ + { + "name": "ci-base", + "hidden": true, + "inherits": [ + "default" + ], + "output": { + "outputOnFailure": true + } + }, + { + "name": "gcc-ci", + "displayName": "Test preset for GCC toolchain", + "inherits": [ + "ci-base" + ], + "configurePreset": "gcc-ci" + }, + { + "name": "intel-ci", + "displayName": "Test preset for Intel toolchain", + "inherits": [ + "ci-base" + ], + "configurePreset": "intel-ci" + } + ], + "workflowPresets": [ + { + "name": "gcc-ci", + "displayName": "CI test for GCC toolchain", + "steps": [ + { + "type": "configure", + "name": "gcc-ci" + }, + { + "type": "build", + "name": "gcc-ci" + }, + { + "type": "test", + "name": "gcc-ci" + } + ] + }, + { + "name": "intel-ci", + "displayName": "CI test for Intel toolchain", + "steps": [ + { + "type": "configure", + "name": "intel-ci" + }, + { + "type": "build", + "name": "intel-ci" + }, + { + "type": "test", + "name": "intel-ci" + } + ] + } + ] +} diff --git a/cmake/CMakePresets-defaults.json b/cmake/CMakePresets-defaults.json new file mode 100644 index 000000000..04a56daf6 --- /dev/null +++ b/cmake/CMakePresets-defaults.json @@ -0,0 +1,89 @@ +{ + "version": 6, + "configurePresets": [ + { + "name": "default", + "displayName": "Default configuration preset", + "binaryDir": "cmake-build-release", + "cacheVariables": { + "CMAKE_BUILD_TYPE": { + "type": "STRING", + "value": "Release" + } + } + }, + { + "name": "mpi", + "displayName": "MPI configuration preset", + "binaryDir": "cmake-build-mpi", + "cacheVariables": { + "WANNIER90_WITH_MPI": { + "type": "BOOL", + "value": true + } + } + } + ], + "buildPresets": [ + { + "name": "default", + "displayName": "Default build preset", + "configurePreset": "default" + }, + { + "name": "mpi", + "displayName": "MPI build preset", + "configurePreset": "mpi" + } + ], + "testPresets": [ + { + "name": "default", + "displayName": "Default test preset", + "configurePreset": "default" + }, + { + "name": "mpi", + "displayName": "MPI test preset", + "configurePreset": "mpi" + } + ], + "workflowPresets": [ + { + "name": "default", + "displayName": "Default workflow", + "steps": [ + { + "type": "configure", + "name": "default" + }, + { + "type": "build", + "name": "default" + }, + { + "type": "test", + "name": "default" + } + ] + }, + { + "name": "mpi", + "displayName": "MPI workflow", + "steps": [ + { + "type": "configure", + "name": "mpi" + }, + { + "type": "build", + "name": "mpi" + }, + { + "type": "test", + "name": "mpi" + } + ] + } + ] +} diff --git a/cmake/Wannier90Config.cmake.in b/cmake/Wannier90Config.cmake.in new file mode 100644 index 000000000..d25bd28bf --- /dev/null +++ b/cmake/Wannier90Config.cmake.in @@ -0,0 +1,19 @@ +@PACKAGE_INIT@ + + +## Define basic variables +set(Wannier90_MPI @WANNIER90_WITH_MPI@) + +## Parse find_package request +include(${CMAKE_CURRENT_LIST_DIR}/Wannier90-Targets.cmake) + +if (NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/PackageCompsHelper.cmake) + message(WARNING "Missing helper file PackageCompsHelper.cmake") + set(Spglib_FOUND FALSE) + return() +endif() + +include(${CMAKE_CURRENT_LIST_DIR}/PackageCompsHelper.cmake) +find_package_with_comps(PACKAGE Spglib PRINT LOAD_ALL_DEFAULT HAVE_GLOBAL_SHARED_STATIC) + +check_required_components(Spglib) diff --git a/cmake/wannier90.pc.in b/cmake/wannier90.pc.in new file mode 100644 index 000000000..8f62d85ab --- /dev/null +++ b/cmake/wannier90.pc.in @@ -0,0 +1,9 @@ +Name: wannier +Version: @PROJECT_VERSION@ +Description: @PROJECT_DESCRIPTION@ +URL: @PROJECT_HOMEPAGE_URL@ + +Prefix: @CMAKE_INSTALL_PREFIX@ +Libdir: ${Prefix}/@CMAKE_INSTALL_LIBDIR@ +Cflags: -I${Prefix}/@CMAKE_INSTALL_INCLUDEDIR@ +Libs: -L${Prefix}/@CMAKE_INSTALL_LIBDIR@ -lwannier90 diff --git a/doc/solution_booklet/Example1.tex b/doc/solution_booklet/Example1.tex index 2aa09521a..e1dad5add 100644 --- a/doc/solution_booklet/Example1.tex +++ b/doc/solution_booklet/Example1.tex @@ -25,7 +25,7 @@ \section{Gallium Arsenide --- MLWFs for the valence bands} WF centre and spread 3 ( -1.973841, 1.973841, 0.866253 ) 1.11672024 WF centre and spread 4 ( -1.973841, 0.866253, 1.973841 ) 1.11672024 Sum of centres and spreads ( -5.680188, 5.680188, 5.680188 ) 4.46688098 - + Spreads (Ang^2) Omega I = 3.956862958 ================ Omega D = 0.008030049 Omega OD = 0.501987969 @@ -34,10 +34,10 @@ \section{Gallium Arsenide --- MLWFs for the valence bands} \end{verbatim} } \end{tcolorbox} -The geometric centre lies along the Ga-As bond, slightly closer to As than Ga. To see this, we introduce a measure $\beta$ defined as +The geometric centre lies along the Ga-As bond, slightly closer to As than Ga. To see this, we introduce a measure $\beta$ defined as $$\beta \triangleq \frac{d\tinysub{Ga-MLWF}}{d\tinysub{Ga-As}},$$ -where $d\tinysub{Ga-MLWF}$ is the distance of the Ga atom placed in the origin and the \MLWF{} centre (along the Ga-As bond), and $d\tinysub{Ga-As}$ is the Ga-As bond length, \cf{} Ref.~\cite{marzarivanderbilt1997}. A value of 0.5 corresponds to the \MLWF{} centre being equidistant from the Ga atom and As atom. +where $d\tinysub{Ga-MLWF}$ is the distance of the Ga atom placed in the origin and the \MLWF{} centre (along the Ga-As bond), and $d\tinysub{Ga-As}$ is the Ga-As bond length, \cf{} Ref.~\cite{marzarivanderbilt1997}. A value of 0.5 corresponds to the \MLWF{} centre being equidistant from the Ga atom and As atom. In our case, we find: $$\beta = \frac{d\tinysub{Ga-MLWF(2)}}{d\tinysub{Ga-As}} = \frac{0.866253\sqrt{3}}{1.4200\sqrt{3}} \approx 0.61 .$$ Maximum RAM allocated for the wannierisation was 0.06Mb. @@ -51,12 +51,12 @@ \section{Gallium Arsenide --- MLWFs for the valence bands} \end{tabular}\label{tab1.1} \end{table} -\item {\it Plot the MLWFs.} +\item {\it Plot the MLWFs.} -In \Fig{fig1.2} are shown the four valence \MLWFs{} as plotted by \xcrysden{}, where we used the following parameters in the {\tt Tools} $\mapsto$ {\tt Data Grid} section: +In \Fig{fig1.2} are shown the four valence \MLWFs{} as plotted by \xcrysden{}, where we used the following parameters in the {\tt Tools} $\mapsto$ {\tt Data Grid} section: \begin{tcolorbox}[colback=blue!10,hbox,title=Xcrysden: {\tt Tools} $\mapsto$ {\tt Data Grid}] -{\tt +{\tt Degree of triCubic Spline = 3; Isovolume = 0.95; Render +/- isovalue = yes @@ -78,7 +78,7 @@ \section{Gallium Arsenide --- MLWFs for the valence bands} \item[Extra :] {\it Plot the 3$rd$ MLWFs in a supercell of size 3. Choose a low value for the isosurface (say 0.5). Can you explain what you see?} -With \xcrysden{} we can also plot the $3\tinysup{rd}$ \MLWF{} to check its periodicity. The period in each direction is given by the spacing used to sample the first irreducible Brillouin zone, \ie{} the \bfk-point mesh. We used a $2\times2\times2$ \bfk-point mesh, hence we expect to find a periodic image of our \MLWF{} in a supercell which is 2 times larger than the unit cell along each direction. This is shown in \Fig{fig1.3}, where the $3\tinysup{rd}$ has been plotted using both the \xcrysden{} program and the \vesta{} program. +With \xcrysden{} we can also plot the $3\tinysup{rd}$ \MLWF{} to check its periodicity. The period in each direction is given by the spacing used to sample the first irreducible Brillouin zone, \ie{} the \bfk-point mesh. We used a $2\times2\times2$ \bfk-point mesh, hence we expect to find a periodic image of our \MLWF{} in a supercell which is 2 times larger than the unit cell along each direction. This is shown in \Fig{fig1.3}, where the $3\tinysup{rd}$ has been plotted using both the \xcrysden{} program and the \vesta{} program. \end{enumerate} \begin{figure}[h!] diff --git a/doc/solution_booklet/Example10.tex b/doc/solution_booklet/Example10.tex index 8f13f3164..17942aa36 100644 --- a/doc/solution_booklet/Example10.tex +++ b/doc/solution_booklet/Example10.tex @@ -15,7 +15,7 @@ \section{Graphite} \begin{itemize} \item[1-5] {\it Compute the MLWFs.} - Converged values for the total spread functional and its components are shown in Tab.~\ref{tab10.1}. + Converged values for the total spread functional and its components are shown in Tab.~\ref{tab10.1}. Three MLWFs, one $\sigma$ and two $p_z$ on different layers are shown in \Fig{fig10.1}(a),(b) and (c) respectively. \end{itemize} @@ -38,4 +38,4 @@ \section{Graphite} $\Omega$ & $\Omega\tinysub{I}$ & $\Omega\tinysub{OD}$ & $\Omega\tinysub{D}$ & $N_{\mathrm{iter}}$ \\\midrule 7.3809 & 5.7641 & 1.5874 & 0.0293 & 100 \\\bottomrule[1pt] \end{tabular}\label{tab10.1} -\end{table} +\end{table} diff --git a/doc/solution_booklet/Example11.tex b/doc/solution_booklet/Example11.tex index b6ffdc2cd..54af30fba 100644 --- a/doc/solution_booklet/Example11.tex +++ b/doc/solution_booklet/Example11.tex @@ -169,7 +169,7 @@ \subsection*{Valence + Conduction States} \subfloat[8]{\includegraphics[width=0.25\columnwidth,trim={300pt 0pt 500pt 0pt},clip]{figure/example11/silicon_v+c_8.png}} \caption{Eight MLWFs with $sp3$ character, four on each Si atom in the unit cell.}\label{fig11.2} \end{figure} -\item {\it Plot the bandstructure.} +\item {\it Plot the bandstructure.} The interpolated bandstructure is given in \Fig{fig11.3}. \begin{figure}[h!] diff --git a/doc/solution_booklet/Example12.tex b/doc/solution_booklet/Example12.tex index ffe0f6da8..74cd8962a 100644 --- a/doc/solution_booklet/Example12.tex +++ b/doc/solution_booklet/Example12.tex @@ -40,7 +40,7 @@ \subsection*{Valence States} WF centre and spread 14 ( 5.931632, -7.396946, 7.648001 ) 1.20136423 WF centre and spread 15 ( 5.931632, -7.396946, -7.648001 ) 1.20136424 Sum of centres and spreads ( 71.362557, 7.925029, 55.563607 ) 12.95829277 - + Spreads (Ang^2) Omega I = 10.455434168 ================ Omega D = 0.000000000 Omega OD = 2.502858604 @@ -101,7 +101,7 @@ \subsection*{Valence + Conduction States} Final Omega_I 14.26979011 (Ang^2) - +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ \end{verbatim} } \end{tcolorbox} diff --git a/doc/solution_booklet/Example13.tex b/doc/solution_booklet/Example13.tex index b17cdbd96..18506ab3f 100644 --- a/doc/solution_booklet/Example13.tex +++ b/doc/solution_booklet/Example13.tex @@ -24,8 +24,8 @@ \section{(5,5) Carbon Nanotube --- Transport properites} \begin{tcolorbox}[floatplacement=h!,float,nobeforeafter,sharp corners,boxrule=0.5pt] \small{ \begin{verbatim} - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS @@ -69,7 +69,7 @@ \section{(5,5) Carbon Nanotube --- Transport properites} WF centre and spread 14 ( 5.931632, -7.396946, 7.648001 ) 1.20136423 WF centre and spread 15 ( 5.931632, -7.396946, -7.648001 ) 1.20136424 Sum of centres and spreads ( 71.362557, 7.925029, 55.563607 ) 12.95829277 - + Spreads (Ang^2) Omega I = 10.455434168 ================ Omega D = 0.000000000 Omega OD = 2.502858604 @@ -101,10 +101,10 @@ \section{(5,5) Carbon Nanotube --- Transport properites} To plot the interpolated bands, the quantum conductance and the Density of States as shown in Fig. 6 in the {\sc Wannier90} tutorial, one can use the {\tt xmgrace} program. \end{enumerate} -\begin{tcolorbox}[colback=blue!5!white,title=XMGRACE TUTORIAL] -Run the {\tt xmgrace} plotting program from command line as +\begin{tcolorbox}[colback=blue!5!white,title=XMGRACE TUTORIAL] +Run the {\tt xmgrace} plotting program from command line as -{\tt +{\tt \begin{quote} \$ > xmgrace \end{quote} @@ -120,7 +120,7 @@ \section{(5,5) Carbon Nanotube --- Transport properites} \end{quote} } -here we can generate a grid of graphs by selecting the number of columns and rows from the drop menus. For this particular example, we want to increase the number of columns to 3, i.e. {\tt Cols: 3} and leave the number of rows to 1 in the {\tt Matrix} section. Moreover, we don't want any gap between the graphs so we also need to modify the value of {\tt Hgap/width} in the bottom {\tt Spacing} section, i.e {\tt Hgap/width 0}. Once we have generated the three graphs we need to import the data. This can be achieved by +here we can generate a grid of graphs by selecting the number of columns and rows from the drop menus. For this particular example, we want to increase the number of columns to 3, i.e. {\tt Cols: 3} and leave the number of rows to 1 in the {\tt Matrix} section. Moreover, we don't want any gap between the graphs so we also need to modify the value of {\tt Hgap/width} in the bottom {\tt Spacing} section, i.e {\tt Hgap/width 0}. Once we have generated the three graphs we need to import the data. This can be achieved by {\tt \begin{quote} Data $\mapsto$ Import $\mapsto$ ASCII\dots \end{quote}} @@ -131,7 +131,7 @@ \section{(5,5) Carbon Nanotube --- Transport properites} {\tt \begin{quote} Data $\mapsto$ Transformations $\mapsto$ Evaluate expressions\dots -\end{quote} +\end{quote} } In the {\tt Formula:} section write {\tt diff --git a/doc/solution_booklet/Example14.tex b/doc/solution_booklet/Example14.tex index d1c6c7629..aeb5c6b92 100644 --- a/doc/solution_booklet/Example14.tex +++ b/doc/solution_booklet/Example14.tex @@ -21,7 +21,7 @@ \section{Linear Sodium Chain --- Transport properties} \item[3] {\it Compare the quantum conductance of the periodic (bulk) calculation with the defected (LCR) calculation.} -The quantum conductance and the DOS are shown in \Fig{fig14.2}. +The quantum conductance and the DOS are shown in \Fig{fig14.2}. \begin{figure}[b!] \centering diff --git a/doc/solution_booklet/Example16.tex b/doc/solution_booklet/Example16.tex index 727ef6cc4..cf64441e3 100644 --- a/doc/solution_booklet/Example16.tex +++ b/doc/solution_booklet/Example16.tex @@ -34,7 +34,7 @@ \section{Silicon --- Boltzmann transport} Calculating Transport Distribution function (TDF) and DOS... k-grid used for band interpolation in BoltzWann: 40x40x40 Number of electrons per state: 2 - Relaxation time (fs): 10.00000000 + Relaxation time (fs): 10.00000000 TDF and DOS calculated. Transport properties calculated. @@ -44,7 +44,7 @@ \section{Silicon --- Boltzmann transport} *---------------------------------------------------------------------------* \end{verbatim} } -\end{tcolorbox} +\end{tcolorbox} {\it Using your favourite plotting program, plot the {\tt Si\_boltzdos.dat} file to inspect the DOS.} @@ -87,7 +87,7 @@ \subsection*{Further ideas} To do this, you have to filter the {\tt Si\_seebeck.dat} to select only those lines where the second column is equal to the required temperature. A possible script to select the $S_{xx}$ component of the Seebeck coefficient for $T = 500$ K using the {\tt awk/gawk} command line program is the following: -{\tt +{\tt \begin{quote} awk '{if (\$2 == 500) {print \$1, \$3;}}' < Si\_seebeck.dat > Si\_seebeck\_xx\_500K.dat \end{quote}} @@ -135,7 +135,7 @@ \subsection*{Further ideas} \begin{equation} f(\varepsilon,\mu(T)) = \frac{1}{1 + \exp[\frac{\varepsilon - \mu(T)}{\kappa_B T}]} \end{equation} -For each $T$ we find the value of the $\mu(T)$ such as the integral is (approximately) $N_c + N_v$. % MATLAB code used to generate $\mu(T)$ and the script to produce the graph. +For each $T$ we find the value of the $\mu(T)$ such as the integral is (approximately) $N_c + N_v$. % MATLAB code used to generate $\mu(T)$ and the script to produce the graph. \footnote{\footnotesize{This can be easily achieved with any code, \eg{} Python, MATLAB or even bash.}} The values of $\mu$ for $T$ in the range [300 K--700 K] are shown in \Tab{tab16.1} \begin{table} @@ -150,7 +150,7 @@ \subsection*{Further ideas} 600 & 6.707 \\ 700 & 6.677 \\\bottomrule[1pt] \end{tabular}\label{tab16.1} -\end{table} +\end{table} In practice we do not perform an interpolation but we run a single calculation with $\Delta \mu = 0.001$ eV since these are not expensive and then we filter out the result from {\tt Si\_seebeck.dat} with the following simple script {\tt @@ -168,5 +168,3 @@ \subsection*{Further ideas} \end{itemize} %\subsection*{If you do not want to use Quantum ESPRESSO} - - diff --git a/doc/solution_booklet/Example17.tex b/doc/solution_booklet/Example17.tex index f6ce0fd4e..40933f273 100644 --- a/doc/solution_booklet/Example17.tex +++ b/doc/solution_booklet/Example17.tex @@ -14,9 +14,9 @@ \section{Iron --- Spin-orbit-coupled bands and Fermi-surface contours} \begin{itemize} - \item[1-6] {Compute the MLWFs and compute the energy eigenvalues and spin expectation values.} + \item[1-6] {Compute the MLWFs and compute the energy eigenvalues and spin expectation values.} - The final state for all the 18 MLWFs is + The final state for all the 18 MLWFs is \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small \begin{verbatim} @@ -52,7 +52,7 @@ \section{Iron --- Spin-orbit-coupled bands and Fermi-surface contours} \item[] {\it To plot the bands using {\tt python}} {\tt \begin{quote} - \$> python Fe-bands.py + \$> python Fe-bands.py \end{quote} } The interpolated band structure of Fe with spin-orbit interaction using the module {\tt kpath} is shown in \Fig{fig17.1}. The color scheme is used to show the expectation value of the spin operator $\hat{S}_z$ in units of $\hbar/2$. @@ -67,7 +67,7 @@ \section{Iron --- Spin-orbit-coupled bands and Fermi-surface contours} \centering \subfloat[spin-orbit {\tt kslice}]{\includegraphics[width=0.45\columnwidth]{figure/example17/Fe-kslice-fermi_lines_lowres.png}} \centering - \subfloat[no spin-orbit]{\includegraphics[width=0.45\columnwidth]{figure/example17/Fe_Fermi_surface.png}} + \subfloat[no spin-orbit]{\includegraphics[width=0.45\columnwidth]{figure/example17/Fe_Fermi_surface.png}} \caption{}\label{fig17.2} \end{figure} diff --git a/doc/solution_booklet/Example18.tex b/doc/solution_booklet/Example18.tex index 96eb7885a..6cebc4b04 100644 --- a/doc/solution_booklet/Example18.tex +++ b/doc/solution_booklet/Example18.tex @@ -6,7 +6,7 @@ \section{Iron---Berry curvature, anomalous Hall conductivity and optical conduct \end{itemize} \begin{itemize} - \item[1-6] {\it Compute the MLWFs and compute the energy eigenvalues and spin expectation values.} + \item[1-6] {\it Compute the MLWFs and compute the energy eigenvalues and spin expectation values.} These are the same six steps of Ex.~\ref{sec17:IronSO} and therefore the results are not going to be showed here again. \end{itemize} @@ -25,7 +25,7 @@ \subsection*{Berry curvature plots} \begin{equation} \Omega_{n,\alpha\beta} = \varepsilon_{\alpha\beta\gamma}\Omega_{n,\gamma} = -2\;\mathrm{Im}\braket{\nabla_{k_\alpha}\unk \vert \nabla_{k_\beta}\unk}, \end{equation} -where the Greek letters indicate Cartesian coordinates, $\varepsilon_{\alpha\beta\gamma}$ is the Levi-Civita antisymmetric tensor, and $\ket{u_{n\bfk}}$s +where the Greek letters indicate Cartesian coordinates, $\varepsilon_{\alpha\beta\gamma}$ is the Levi-Civita antisymmetric tensor, and $\ket{u_{n\bfk}}$s are the cell-periodic Bloch functions. \end{itemize} @@ -62,7 +62,7 @@ \subsection*{Anomalous Hall conductivity} \item {\it AHC converges rather slowly with k-point sampling, and a $25 \times 25 \times 25$ does not yield a well-converged value. Compare the converged AHC value with those obtained in Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92}.} - The {\it x,y,z}-components of the AHC for a $25\times25\times25$ BZ mesh are shown in the snippet below. The converged result reported in Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92} for the \textit{z}-component is 756.76 ($(\Omega \mathrm{cm})^{-1}$). Hence, a $25\times25\times25$ BZ mesh clearly gives a very inaccurate value ($\sim 36.4\%$ error). Even with adaptive refinement the error is still very large ($\sim 31.7\%$). It is worth to note that the adaptive refinement slightly breaks the symmetry and gives non-zero values for the \textit{x}-component and \textit{y}-component, although these are opposite in sign. + The {\it x,y,z}-components of the AHC for a $25\times25\times25$ BZ mesh are shown in the snippet below. The converged result reported in Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92} for the \textit{z}-component is 756.76 ($(\Omega \mathrm{cm})^{-1}$). Hence, a $25\times25\times25$ BZ mesh clearly gives a very inaccurate value ($\sim 36.4\%$ error). Even with adaptive refinement the error is still very large ($\sim 31.7\%$). It is worth to note that the adaptive refinement slightly breaks the symmetry and gives non-zero values for the \textit{x}-component and \textit{y}-component, although these are opposite in sign. \begin{tcolorbox}[title=Without adaptive refinement,sharp corners,boxrule=0.5pt] {\small @@ -71,7 +71,7 @@ \subsection*{Anomalous Hall conductivity} ------------------------------------------ * Anomalous Hall conductivity - + Interpolation grid: 25 25 25 Fermi energy (ev): 12.6283 @@ -93,7 +93,7 @@ \subsection*{Anomalous Hall conductivity} ------------------------------------------ * Anomalous Hall conductivity - + Regular interpolation grid: 25 25 25 Adaptive refinement grid: 5 5 5 Refinement threshold: Berry curvature >100.00 bohr^2 @@ -107,7 +107,7 @@ \subsection*{Anomalous Hall conductivity} } \end{tcolorbox} -Since these are quite demanding calculations, we only report the value of the AHC for a $125\times125\times125$ BZ mesh with a $5\times5\times5$ adaptive refinement grid (see snippet below). The value for the \textit{z}-component is 729.8276 $(\Omega \mathrm{cm})^{-1}$, which is in much closer agreement with the converged result from Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92}. Also, the magnitude of \textit{x,y}-component is greatly reduced as expected. +Since these are quite demanding calculations, we only report the value of the AHC for a $125\times125\times125$ BZ mesh with a $5\times5\times5$ adaptive refinement grid (see snippet below). The value for the \textit{z}-component is 729.8276 $(\Omega \mathrm{cm})^{-1}$, which is in much closer agreement with the converged result from Refs.~\onlinecite{PhysRevB74} and \onlinecite{PhysRevLett92}. Also, the magnitude of \textit{x,y}-component is greatly reduced as expected. \begin{tcolorbox}[title={$125\times125\times125$ BZ mesh with a $5\times5\times5$ adaptive refinement grid}] {\small @@ -116,7 +116,7 @@ \subsection*{Anomalous Hall conductivity} ------------------------------------------ * Anomalous Hall conductivity - + Regular interpolation grid: 125 125 125 Adaptive refinement grid: 5 5 5 Refinement threshold: Berry curvature >100.00 Ang^2 @@ -128,7 +128,7 @@ \subsection*{Anomalous Hall conductivity} ========== -0.2775 0.2775 729.8276 \end{verbatim} } -\end{tcolorbox} +\end{tcolorbox} \end{itemize} \begin{itemize} @@ -136,14 +136,14 @@ \subsection*{Anomalous Hall conductivity} From Ref.~\onlinecite{PhysRevB74} \begin{equation} --2\;\mathrm{Im} G_{\alpha\beta} = J0 + J1 + J2, +-2\;\mathrm{Im} G_{\alpha\beta} = J0 + J1 + J2, \end{equation} -where +where \begin{equation} G_{\alpha\beta} = Tr[(\partial_\alpha \hat{P})\hat{Q}\hat{H}\hat{Q}(\partial_\beta\hat{P})] \end{equation} -The three components $J0, J1$ and $J2$ for the $k$-point sampling of $125\times125\times125$ and a $5\times5\times5$ adaptive refinement grid are shown in the snippet below +The three components $J0, J1$ and $J2$ for the $k$-point sampling of $125\times125\times125$ and a $5\times5\times5$ adaptive refinement grid are shown in the snippet below \end{itemize} \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small @@ -160,12 +160,12 @@ \subsection*{Optical conductivity} \begin{itemize} \item {\it The optical conductivity tensor of bcc Fe with magnetization along $\hat{\mathbf{z}}$ has the form } \begin{equation} -\boldsymbol{\sigma} = \boldsymbol{\sigma}_\mathrm{S} + \boldsymbol{\sigma}_{\mathrm{A}} = -\begin{pmatrix} -\sigma_{xx} & 0 & 0 \\ - 0 & \sigma_{yy}=\sigma_{xx} & 0 \\ - 0 & 0 & \sigma_{zz} -\end{pmatrix} + \begin{pmatrix} 0 & \sigma_{xy} & 0 \\ -\sigma_{yx} & 0 & 0 \\ 0 & 0 & 0 \end{pmatrix} +\boldsymbol{\sigma} = \boldsymbol{\sigma}_\mathrm{S} + \boldsymbol{\sigma}_{\mathrm{A}} = +\begin{pmatrix} +\sigma_{xx} & 0 & 0 \\ + 0 & \sigma_{yy}=\sigma_{xx} & 0 \\ + 0 & 0 & \sigma_{zz} +\end{pmatrix} + \begin{pmatrix} 0 & \sigma_{xy} & 0 \\ -\sigma_{yx} & 0 & 0 \\ 0 & 0 & 0 \end{pmatrix} \end{equation} \item {\it @@ -176,7 +176,7 @@ \subsection*{Optical conductivity} The plot for the ac AHC is shown in \Fig{fig18.4}. -\end{itemize} +\end{itemize} \begin{figure}[t!] \centering \includegraphics[width=0.7\columnwidth]{figure/example18/Fe-kubo_A_xy_125.pdf} @@ -225,7 +225,7 @@ \subsection*{Further ideas} ------------------------------------------ * Anomalous Hall conductivity - + Regular interpolation grid: 25 25 25 Adaptive refinement grid: 5 5 5 Refinement threshold: Berry curvature >100.00 bohr^2 diff --git a/doc/solution_booklet/Example19.tex b/doc/solution_booklet/Example19.tex index 5b17d0f04..219362c2f 100644 --- a/doc/solution_booklet/Example19.tex +++ b/doc/solution_booklet/Example19.tex @@ -19,7 +19,7 @@ \section{Iron---Orbital magnetization} \label{eq19.2} \end{align} -The two snippets below show the components of the total orbital magnetization computed according to Eq.~(\ref{eq19.2}), and the spin magnetisation from the DFT calculation respectively +The two snippets below show the components of the total orbital magnetization computed according to Eq.~(\ref{eq19.2}), and the spin magnetisation from the DFT calculation respectively {\small \begin{tcolorbox}[title=From Fe.wpout,sharp corners,boxrule=0.5pt] \begin{verbatim} @@ -27,7 +27,7 @@ \section{Iron---Orbital magnetization} ------------------------------------------ * Orbital magnetization - + Interpolation grid: 25 25 25 @@ -57,7 +57,7 @@ \section{Iron---Orbital magnetization} \item {\it Plot $\mathbf{M}^{\mathrm{orb}}(\bfk)$ along high-symmetry lines and compare the result with Fig.~2 of Ref.~\onlinecite{PhysRevB85}.} -Before comparing the result of our calculation with the result in Fig.~2 of Ref.~\onlinecite{PhysRevB85}, +Before comparing the result of our calculation with the result in Fig.~2 of Ref.~\onlinecite{PhysRevB85}, we need to fix a unit-conversion problem in the python script {\tt Fe-bands+morb\_z.py}. In fact, the units of $\mathbf{M}^{\mathrm{orb}}(\bfk)$ are not Ry$\cdot\si{\angstrom}^2$ as stated in the python script but eV$\cdot\si{\angstrom}^2$ instead (as also stated in the User Guide). Moreover, in Ref.~\onlinecite{PhysRevB85} $\mathbf{M}^{\mathrm{orb}}(\bfk)$ is given in atomic units, i.e. Hartree$\cdot$bohr radii$^2$. In order to have a meaningful comparison we need to modify the python script accordingly. Open {\tt Fe-bands+morb\_z.py} and modify the following lines {\tt \begin{quote} @@ -69,7 +69,7 @@ \section{Iron---Orbital magnetization} \end{quote} } -as +as {\tt \begin{quote} @@ -104,8 +104,8 @@ \section{Iron---Orbital magnetization} \end{quote} } -and look at the plot, here shown in \Fig{fig19.1}. -The difference between the quantities in the two plot is roughly the $-\frac{1}{2}$ factor due to the two different definitions of $\mathbf{M}^{\mathrm{orb}}$. +and look at the plot, here shown in \Fig{fig19.1}. +The difference between the quantities in the two plot is roughly the $-\frac{1}{2}$ factor due to the two different definitions of $\mathbf{M}^{\mathrm{orb}}$. \begin{figure}[t!] \centering \includegraphics[width=0.6\columnwidth]{figure/example19/Fe-morb_z.pdf} diff --git a/doc/solution_booklet/Example2.tex b/doc/solution_booklet/Example2.tex index d8774afb5..ca84592ad 100644 --- a/doc/solution_booklet/Example2.tex +++ b/doc/solution_booklet/Example2.tex @@ -25,7 +25,7 @@ \section{Lead --- Wannier-interpolated Fermi surface} WF centre and spread 3 ( -0.397070, 0.397070, -0.397070 ) 1.93781315 WF centre and spread 4 ( -0.397070, -0.397070, 0.397070 ) 1.93781315 Sum of centres and spreads ( 0.000000, -0.000000, -0.000000 ) 7.75125261 - + Spreads (Ang^2) Omega I = 6.039099038 ================ Omega D = 0.007065754 Omega OD = 1.705087819 @@ -47,8 +47,8 @@ \section{Lead --- Wannier-interpolated Fermi surface} \item {\it Use Wannier interpolation to generate the Fermi surface of lead.} -As can be seen from the bandstructure plot in the \Wannier{} tutorial, that we report here, \cf{} \Fig{fig2.1}, the four lower valence bands are separated in energy from the higher conduction states (there is however an indirect band gap). The Fermi level lies somewhere in the middle of the manifold making crystalline lead a metal. As a results, the states belonging to these manifold will have partial occupancy. -We can see that 2 bands are entirely below and above the Fermi level, respectively. Hence, no Fermi surface can be plotted from these bands. On the other hand, the two central bands do cross the Fermi energy level and the corresponding Fermi surfaces are shown in \Fig{fig2.2}. +As can be seen from the bandstructure plot in the \Wannier{} tutorial, that we report here, \cf{} \Fig{fig2.1}, the four lower valence bands are separated in energy from the higher conduction states (there is however an indirect band gap). The Fermi level lies somewhere in the middle of the manifold making crystalline lead a metal. As a results, the states belonging to these manifold will have partial occupancy. +We can see that 2 bands are entirely below and above the Fermi level, respectively. Hence, no Fermi surface can be plotted from these bands. On the other hand, the two central bands do cross the Fermi energy level and the corresponding Fermi surfaces are shown in \Fig{fig2.2}. \begin{figure}[h!] \centering diff --git a/doc/solution_booklet/Example20.tex b/doc/solution_booklet/Example20.tex index 29d78b7df..0919a0ca7 100644 --- a/doc/solution_booklet/Example20.tex +++ b/doc/solution_booklet/Example20.tex @@ -19,7 +19,7 @@ \section{Disentanglement restricted inside spherical regions of \textit{k}-space \item {\it Inspect the output file {\tt LaVO3.wout}. In the initial summary, you will see that the disentanglement was performed only within one sphere of radius 0.2 around the point {\tt A = (0.5, 0.5, 0.5)} in reciprocal space:} -{\small +{\small \begin{tcolorbox}[sharp corners,boxrule=0.5pt] \begin{verbatim} *------------------------------- DISENTANGLE --------------------------------* @@ -37,7 +37,7 @@ \section{Disentanglement restricted inside spherical regions of \textit{k}-space \item {\it Compare the band structure that \Wannier{} produced with the one obtained using Quantum ESPRESSO.} To obtain the band structure from the Quantum ESPRESSO calculation we can use the {\tt bands.x} program available at \url{http://www.tcm.phy.cam.ac.uk/~jry20/bands.html}, see mini-tutorial at the end of Ex.~\ref{sec6:copper}. Here, we only report the {\tt .inp} file used to generate the $k$-point mesh for the non-scf calculation -{\small +{\small \begin{tcolorbox}[title=bands.x input file LaVO3.inp,sharp corners,boxrule=0.5pt] \begin{verbatim} 7.03 0.00 0.00 @@ -56,7 +56,7 @@ \section{Disentanglement restricted inside spherical regions of \textit{k}-space \end{verbatim} \end{tcolorbox} } -Remember to add the following line to the {\tt .bands} file in order to show the eigenvalues at each k-point. +Remember to add the following line to the {\tt .bands} file in order to show the eigenvalues at each k-point. {\tt \begin{quote} verbosity = 'high' @@ -69,7 +69,7 @@ \subsection*{Further ideas} \begin{itemize} \item {\it Try to obtain the Wannier functions using the standard disentanglement procedure \dots} - Plots of the band structure of LaVO$_3$ with full disentanglement and no disentanglement are shown in Fig.~(\ref{fig20.2}). These are plotted against the quantum ESPRESSO band structure (solid black lines) and the \Wannier{}-interpolated one with disentanglement performed only within a sphere centred in A (red dots). We see that the other two methods diverge from the DFT calculation in region of $k$-space where the bands of interest are not entangled with other unwanted bands. For example, in the zone between $\Gamma$ and M and Z and A the interpolated bands with full disentanglement and no disentanglement diverge substantially from the DFT calculation. + Plots of the band structure of LaVO$_3$ with full disentanglement and no disentanglement are shown in Fig.~(\ref{fig20.2}). These are plotted against the quantum ESPRESSO band structure (solid black lines) and the \Wannier{}-interpolated one with disentanglement performed only within a sphere centred in A (red dots). We see that the other two methods diverge from the DFT calculation in region of $k$-space where the bands of interest are not entangled with other unwanted bands. For example, in the zone between $\Gamma$ and M and Z and A the interpolated bands with full disentanglement and no disentanglement diverge substantially from the DFT calculation. \item {\it In order to illustrate all possible cases, it is instructive to apply this method to SrMnO$_3$ \dots} diff --git a/doc/solution_booklet/Example21.tex b/doc/solution_booklet/Example21.tex index 4a5d944c7..d0eb3bdf7 100644 --- a/doc/solution_booklet/Example21.tex +++ b/doc/solution_booklet/Example21.tex @@ -15,10 +15,10 @@ \section{Gallium Arsenide---Symmetry-adapted Wannier functions} \end{figure} \begin{itemize} - \item [1-3] These are common to all calculations, and they have already been performed in previous examples. Hence, no results are shown here. + \item [1-3] These are common to all calculations, and they have already been performed in previous examples. Hence, no results are shown here. The space group of GaAs is $F{-}43m$ (sequential number 276 in the International Tables for Crystallography, Vol. A). -In our example the Ga atom is placed at the origin, whose Wyckoff letter is $a$ and its multiplicity is $4$. The site symmetry group of $a$ is ${-}43m$, which is isomorphous to the full point group of the crystal, also known as $T_d^2$. This is due to the fact that $F{-}43m$ is symmorphic. Hence, $a$ contains 24 symmetry operations (see \Tab{tab21.1}). The As atom is placed at (0.25,0.25,0.25) in fractional coordinates, whose Wyckoff letter is $c$ and its multiplicity is 4. It also contains 24 symmetry operations (see \Tab{tab21.2}). +In our example the Ga atom is placed at the origin, whose Wyckoff letter is $a$ and its multiplicity is $4$. The site symmetry group of $a$ is ${-}43m$, which is isomorphous to the full point group of the crystal, also known as $T_d^2$. This is due to the fact that $F{-}43m$ is symmorphic. Hence, $a$ contains 24 symmetry operations (see \Tab{tab21.1}). The As atom is placed at (0.25,0.25,0.25) in fractional coordinates, whose Wyckoff letter is $c$ and its multiplicity is 4. It also contains 24 symmetry operations (see \Tab{tab21.2}). \begin{table}[b!] \centering \captionsetup{width=.5\textwidth} @@ -38,14 +38,14 @@ \section{Gallium Arsenide---Symmetry-adapted Wannier functions} \captionsetup{width=.5\textwidth} \caption{24 symmetry operations for the Wyckoff position $4c$ in $-43m$ \cite{bilbaocrystserver}.} \begin{tabular}{@{} |l|l|l|l| @{}}\toprule[1.5pt] - x,y,z & -x+1/2,-y+1/2, z & -x+1/2,y,-z+1/2 & x,-y+1/2,-z+1/2 \\ + x,y,z & -x+1/2,-y+1/2, z & -x+1/2,y,-z+1/2 & x,-y+1/2,-z+1/2 \\ \hline z,x,y & z,-x+1/2,-y+1/2 & -z+1/2,-x+1/2,y & -z+1/2,x,-y+1/2 \\ \hline - y,z,x & -y+1/2,z,-x+1/2 & y,-z+1/2,-x+1/2 & -y+1/2,-z+1/2,x \\ + y,z,x & -y+1/2,z,-x+1/2 & y,-z+1/2,-x+1/2 & -y+1/2,-z+1/2,x \\ + \hline + y,x,z & -y+1/2,-x+1/2,z & y,-x+1/2,-z+1/2 & -y+1/2,x,-z+1/2 \\ \hline - y,x,z & -y+1/2,-x+1/2,z & y,-x+1/2,-z+1/2 & -y+1/2,x,-z+1/2 \\ - \hline x,z,y & -x+1/2,z,-y+1/2 & -x+1/2,-z+1/2,y & x,-z+1/2,-y+1/2 \\ \hline z,y,x & z,-y+1/2,-x+1/2 & -z+1/2,y,-x+1/2 & -z+1/2,-y+1/2,x \\ @@ -60,13 +60,13 @@ \subsection*{One $s$-like Wannier function centred at Ga} \begin{itemize} \item[1-5] {\it Compute the symmetry-adapted MLWF.} - The ${-}43m$ site-symmetry group is isomorphous to $T_d^2$. From the table of characters of $T_d^2$ we find 5 irreducible representations (\textit{irrep}). The irrep with character $A_1$ is a one-dimensional representation, whose eigenfunction is spherically symmetric. Hence, a single $s$-like orbital in (0,0,0) may be used. However, this is not enough as the choice of the initial guess must also be compatible with the symmetry of the bands. In fact, if we tried to wannierise only the lowest band, excluding all the other bands (this can be done by changing the input file as {\tt num\_wann = 1, num\_bands = 1} and {\tt exclude\_bands = 1-5, 7-19}), the resulting $1\times1$ $U(\mathbf{k})$ could not fulfill Eq. 19 in Ref.~\onlinecite{Sakuma}. Similarly, if we tried to wannierise only the three top bands. + The ${-}43m$ site-symmetry group is isomorphous to $T_d^2$. From the table of characters of $T_d^2$ we find 5 irreducible representations (\textit{irrep}). The irrep with character $A_1$ is a one-dimensional representation, whose eigenfunction is spherically symmetric. Hence, a single $s$-like orbital in (0,0,0) may be used. However, this is not enough as the choice of the initial guess must also be compatible with the symmetry of the bands. In fact, if we tried to wannierise only the lowest band, excluding all the other bands (this can be done by changing the input file as {\tt num\_wann = 1, num\_bands = 1} and {\tt exclude\_bands = 1-5, 7-19}), the resulting $1\times1$ $U(\mathbf{k})$ could not fulfill Eq. 19 in Ref.~\onlinecite{Sakuma}. Similarly, if we tried to wannierise only the three top bands. {\tt \begin{quote} begin projections - + f= 0.0, 0.0, 0.0 : s - + end projections \end{quote} } @@ -75,11 +75,11 @@ \subsection*{One $s$-like Wannier function centred at Ga} \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small \begin{verbatim} - ---------------- - *** Compute DMN - ---------------- - - Number of symmetry operators = 24 + ---------------- + *** Compute DMN + ---------------- + + Number of symmetry operators = 24 \end{verbatim} } \end{tcolorbox} @@ -101,9 +101,9 @@ \subsection*{Three $p$-like Wannier functions centred at Ga} {\tt \begin{quote} begin projections - + f= 0.0, 0.0, 0.0 : p - + end projections \end{quote} } @@ -131,7 +131,7 @@ \subsection*{One $s$-like and three $p$-like Wannier functions centred at Ga} \begin{itemize} \item[1-5] {\it Compute the symmetry-adapted MLWFs.} - We can construct also construct a representation of dimension $4=3+1$ for the 4 valence bands by specifying 1 $s$-like orbital and 3 $p$-like orbitals on Ga, which corresponds to the irreducible representations $A_1$ and $T_2$ respectively. However, it would not be possible to + We can construct also construct a representation of dimension $4=3+1$ for the 4 valence bands by specifying 1 $s$-like orbital and 3 $p$-like orbitals on Ga, which corresponds to the irreducible representations $A_1$ and $T_2$ respectively. However, it would not be possible to {\tt \begin{quote} begin projections @@ -231,7 +231,7 @@ \subsection*{Four $s$-like Wannier functions centred on the four Ga-As bonds} end projections \end{quote} } - + \end{itemize} \begin{figure}[h!] \centering diff --git a/doc/solution_booklet/Example22.tex b/doc/solution_booklet/Example22.tex index fc537ba02..7b0ee1079 100644 --- a/doc/solution_booklet/Example22.tex +++ b/doc/solution_booklet/Example22.tex @@ -21,31 +21,31 @@ \section{Copper---Symmetry-adapted Wannier functions} Below it is reported the README file from the example directory \begin{tcolorbox} -{\footnotesize +{\footnotesize \begin{verbatim} # Symmetry-adapted mode -Additional input in Cu.win file - site_symmetry = .true. (default value is .false.) +Additional input in Cu.win file + site_symmetry = .true. (default value is .false.) symmetrize_eps = 1d-9 (default value is 1d-3 ) -Additional input in Cu.pw2wan file +Additional input in Cu.pw2wan file write_dmn = .true. -Working directories - s_at_0.00 : s-like Wannier function centered at (0,0,0) + atomic-centered d-like WFs - s_at_0.25 : s-like Wannier function centered at (1/4,1/4,1/4) + atomic-centered d-like WFs - s_at_0.50 : s-like Wannier function centered at (1/2,1/2,1/2) + atomic-centered d-like WFs +Working directories + s_at_0.00 : s-like Wannier function centered at (0,0,0) + atomic-centered d-like WFs + s_at_0.25 : s-like Wannier function centered at (1/4,1/4,1/4) + atomic-centered d-like WFs + s_at_0.50 : s-like Wannier function centered at (1/2,1/2,1/2) + atomic-centered d-like WFs -In s_at_0.25, we use an additional flag "read_sym = .true." to customize the symmetry operations -to be used. -We exclude the inversion symmetry to create s-like Wannier function centered at (1/4,1/4,1/4). -Information on symmetry operations without inversion symmetry is taken from GaAs calculation. -See more detailed discussion in R. Sakuma, Phys. Rev. B 87, 235109 (2013). +In s_at_0.25, we use an additional flag "read_sym = .true." to customize the symmetry operations +to be used. +We exclude the inversion symmetry to create s-like Wannier function centered at (1/4,1/4,1/4). +Information on symmetry operations without inversion symmetry is taken from GaAs calculation. +See more detailed discussion in R. Sakuma, Phys. Rev. B 87, 235109 (2013). \end{verbatim} } \end{tcolorbox} @@ -84,7 +84,7 @@ \subsection*{$s$-like Wannier function centred at (0.25,0.25,0.25)} \begin{itemize} \item [1-5] {\it Compute the symmetry-adapted MLWFs.} In this example the $s$-orbital is placed at (0.25,0.25,0.25), whose Wyckoff letter is $c$ and its multiplicity is $8$. The site symmetry group of $c$ is ${-}43m$, which is not isomorphous to the full point group of the crystal ($O_h$). This site symmetry group contains only 24 symmetry operations, \ie{} it comes from $O_h$ when inversion is removed. This is the reason why the flag {\tt read\_sym =.true. } in the {\tt .pw2wan} file and an additional input is required, namely {\tt Cu.sym}. In fact, this file is not automatically generated by {\tt pw2wannier90.x} but is given as input to be read. - The six \MLWFs{} obtained by placing the initial $s$-orbital at (0.25,0.25,0.25) and the $d$-orbitals on the Cu atom are shown in \Fig{fig22.2}. + The six \MLWFs{} obtained by placing the initial $s$-orbital at (0.25,0.25,0.25) and the $d$-orbitals on the Cu atom are shown in \Fig{fig22.2}. \end{itemize} \begin{figure}[h!] @@ -109,7 +109,7 @@ \subsection*{$s$-like Wannier function centred at (0.5,0.5,0.5)} \begin{itemize} \item [1-5] {\it Compute the symmetry-adapted MLWFs.} In this example the $s$ orbital is placed at (0.5,0.5,0.5), whose Wyckoff letter is $b$ and its multiplicity is $4$. The site symmetry group of $c$ is $m{-}3m$, which is isomorphous to the full point group of the crystal ($O_h$). Hence, no additional input file is needed in this case. - The six \MLWFs{} obtained by placing the initial $s$-orbital at (0.5,0.5,0.5) and the $d$-orbitals on the Cu atom are shown in \Fig{fig22.3}. + The six \MLWFs{} obtained by placing the initial $s$-orbital at (0.5,0.5,0.5) and the $d$-orbitals on the Cu atom are shown in \Fig{fig22.3}. \end{itemize} \begin{figure}[h!] \centering diff --git a/doc/solution_booklet/Example29.tex b/doc/solution_booklet/Example29.tex index a72fce72a..333096f80 100644 --- a/doc/solution_booklet/Example29.tex +++ b/doc/solution_booklet/Example29.tex @@ -2,30 +2,30 @@ \section{Platinum---Spin Hall conductivity} \label{sec29:PtSHC} \begin{itemize} - \item Outline: {\it Calculate spin Hall conductivity (SHC) and - plot Berry curvature-like term - of fcc Pt considering spin-orbit coupling. - To gain a better understanding of this example, - it is suggested to read Ref.~\onlinecite{qiao-prb2018} for a detailed + \item Outline: {\it Calculate spin Hall conductivity (SHC) and + plot Berry curvature-like term + of fcc Pt considering spin-orbit coupling. + To gain a better understanding of this example, + it is suggested to read Ref.~\onlinecite{qiao-prb2018} for a detailed description of the theory and Ch.~12.5 of the User Guide.} \end{itemize} \begin{itemize} - \item[1-6] {\it Compute the MLWFs, spin Hall conductivity and - {\tt kpath}, {\tt kslice} plots.} + \item[1-6] {\it Compute the MLWFs, spin Hall conductivity and + {\tt kpath}, {\tt kslice} plots.} \end{itemize} \subsection*{Spin Hall conductivity} \begin{itemize} \item {\it SHC converges rather slowly with k-point sampling, and a $25 \times 25 \times 25$ kmesh does not yield a well-converged value. - To get a converged SHC value, increase the density of kmesh and - then compare the converged result with those obtained in + To get a converged SHC value, increase the density of kmesh and + then compare the converged result with those obtained in Refs.~\onlinecite{qiao-prb2018} and \onlinecite{guo-prl2008}.} - The file {\tt Pt-shc-fermiscan.dat} contains the calculated SHC. - The SHC for a $25\times25\times25$ kmesh are shown in the snippet below. - + The file {\tt Pt-shc-fermiscan.dat} contains the calculated SHC. + The SHC for a $25\times25\times25$ kmesh are shown in the snippet below. + \begin{tcolorbox}[title=$25\times25\times25$ kmesh,sharp corners,boxrule=0.5pt] {\small \begin{verbatim} @@ -40,20 +40,20 @@ \subsection*{Spin Hall conductivity} } \end{tcolorbox} -The calculated Fermi energy obtained from {\tt Quantum ESPRESSO} is $17.9919$ eV. -It may vary among different calculations due to the differences between versions of {\tt Quantum ESPRESSO} or compilers, -and these may lead to deviations from the following results. -However, the difference should be acceptable and the calculated SHC should be essentially the same. +The calculated Fermi energy obtained from {\tt Quantum ESPRESSO} is $17.9919$ eV. +It may vary among different calculations due to the differences between versions of {\tt Quantum ESPRESSO} or compilers, +and these may lead to deviations from the following results. +However, the difference should be acceptable and the calculated SHC should be essentially the same. -The SHC at the Fermi energy is 1705 $(\hbar/e)\mathrm{S/cm}$. -The converged results reported in Refs.~\onlinecite{qiao-prb2018} -and \onlinecite{guo-prl2008} are around 2200 $(\hbar/e)\mathrm{S/cm}$. +The SHC at the Fermi energy is 1705 $(\hbar/e)\mathrm{S/cm}$. +The converged results reported in Refs.~\onlinecite{qiao-prb2018} +and \onlinecite{guo-prl2008} are around 2200 $(\hbar/e)\mathrm{S/cm}$. Hence, a $25\times25\times25$ kmesh clearly gives an inaccurate value ($\sim 22.5\%$ error). -Since these are quite demanding calculations, we only report the -value of the SHC for a $100\times100\times100$ kmesh (see snippet below). -The value for the SHC at Fermi energy is 2207 $(\hbar/e)\mathrm{S/cm}$, which is -in much closer agreement with the converged result from +Since these are quite demanding calculations, we only report the +value of the SHC for a $100\times100\times100$ kmesh (see snippet below). +The value for the SHC at Fermi energy is 2207 $(\hbar/e)\mathrm{S/cm}$, which is +in much closer agreement with the converged result from Refs.~\onlinecite{qiao-prb2018} and \onlinecite{guo-prl2008}. \begin{tcolorbox}[title=$100\times100\times100$ kmesh,sharp corners,boxrule=0.5pt] @@ -70,20 +70,20 @@ \subsection*{Spin Hall conductivity} } \end{tcolorbox} -\item To complete the previous discussions, we also -compare the Fermi energy scan plots of the two calculations as -shown in the \Fig{fig29.3}. +\item To complete the previous discussions, we also +compare the Fermi energy scan plots of the two calculations as +shown in the \Fig{fig29.3}. \begin{figure}[!htb] \centering \includegraphics[width=.8\columnwidth]{figure/example29/pt_shc_kmesh.pdf} -\caption{Fermi energy scan plots for calculations +\caption{Fermi energy scan plots for calculations with $25\times25\times25$ kmesh and $100\times100\times100$ kmesh.} \label{fig29.3} \end{figure} -\item The {\tt seedname.wpout} will print the percentage of $k$-points which -have been calculated at the moment, as well as the corresponding calculation time, as -shown in the following snippet. +\item The {\tt seedname.wpout} will print the percentage of $k$-points which +have been calculated at the moment, as well as the corresponding calculation time, as +shown in the following snippet. \begin{tcolorbox}[title=Pt.wpout,sharp corners,boxrule=0.5pt] {\small @@ -94,7 +94,7 @@ \subsection*{Spin Hall conductivity} * Spin Hall Conductivity Fermi energy scan - + Calculation started ------------------------------- k-points wall diff @@ -118,34 +118,34 @@ \subsection*{Spin Hall conductivity} Using adaptive smearing adptive smearing prefactor 1.414 adptive smearing max width 1.000 eV - + \end{verbatim} } \end{tcolorbox} -This might be helpful as you can roughly -estimate the total computational time -of your calculation, or it might give credence to the code that it is actually functioning :). -Note this report is merely based on the ``root'' computation node. It is accurate if the {\tt postw90} is run in serial, or the load on each node is balanced if running in parallel. However, the estimation is rough if loads are not balanced among nodes. This may happen if the performance of nodes in your cluster are not identical, or adaptive kmesh refinements are triggered so some nodes may compute much more $k$-points than others. -Besides, if you are careful enough, you may find the diff time of 10\% is much larger than later ones. This -is caused by some done-once-and-for-all computations carried out at the beginning, thus -later computations are much faster. +This might be helpful as you can roughly +estimate the total computational time +of your calculation, or it might give credence to the code that it is actually functioning :). +Note this report is merely based on the ``root'' computation node. It is accurate if the {\tt postw90} is run in serial, or the load on each node is balanced if running in parallel. However, the estimation is rough if loads are not balanced among nodes. This may happen if the performance of nodes in your cluster are not identical, or adaptive kmesh refinements are triggered so some nodes may compute much more $k$-points than others. +Besides, if you are careful enough, you may find the diff time of 10\% is much larger than later ones. This +is caused by some done-once-and-for-all computations carried out at the beginning, thus +later computations are much faster. \end{itemize} %\clearpage \subsection*{Berry curvature-like term plots} \begin{itemize} - \item {\it The band-projected Berry curvature-like term $\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ + \item {\it The band-projected Berry curvature-like term $\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ is defined as Eq.~(12.22) in the User Guide.} - {\it Plot the band structure of Pt and color it - by the magnitude of its band-projected Berry curvature-like term $\Omega_{n,xy}^{\text{spin}z}(\bm k)$, - and plot the k-resolved Berry curvature-like term $\Omega_{xy}^{\text{spin}z}(\bm k)$ along the + {\it Plot the band structure of Pt and color it + by the magnitude of its band-projected Berry curvature-like term $\Omega_{n,xy}^{\text{spin}z}(\bm k)$, + and plot the k-resolved Berry curvature-like term $\Omega_{xy}^{\text{spin}z}(\bm k)$ along the same path in the BZ. } - - With Fermi energy set as 17.9919 eV we obtain the energy bands colored by the - $\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ - and the $k$-resolved Berry curvature-like term - $\Omega_{xy}^{\text{spin}z}(\bm k)$ along high-symmetry lines - as shown in \Fig{fig29.1}, which contains two plots calculated with + + With Fermi energy set as 17.9919 eV we obtain the energy bands colored by the + $\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ + and the $k$-resolved Berry curvature-like term + $\Omega_{xy}^{\text{spin}z}(\bm k)$ along high-symmetry lines + as shown in \Fig{fig29.1}, which contains two plots calculated with different fixed smearing width. \end{itemize} @@ -154,7 +154,7 @@ \subsection*{Berry curvature-like term plots} \subfloat[With fixed smearing width of 1 eV]{\includegraphics[width=0.45\columnwidth]{figure/example29/Pt-bands+shc_1.pdf}}\qquad \subfloat[With fixed smearing width of 0.05 eV]{\includegraphics[width=0.45\columnwidth]{figure/example29/Pt-bands+shc_0_05.pdf}} \caption{Top panels: Band structure of Pt along symmetry lines W-L-$\Gamma$-X-W-$\Gamma$, colored by - the $\Omega_{n,xy}^{\text{spin}z}({\bm k})$. + the $\Omega_{n,xy}^{\text{spin}z}({\bm k})$. Bottom panels: $k$-resolved Berry curvature-like term $\Omega_{xy}^{\text{spin}z}(\bm k)$ along the symmetry lines.} \label{fig29.1} \end{figure} @@ -162,7 +162,7 @@ \subsection*{Berry curvature-like term plots} \begin{itemize} \item {\it Combine the plot of the Fermi lines on the $(k_x,k_y)$ plane with a heatmap plot of the Berry curvature-like term of spin Hall conductivity.} - + The plots of the Fermi lines with a heatmap of $\Omega_{xy}^{\text{spin}z}(k_x,k_y,0)$ are shown in \Fig{fig29.2}. \end{itemize} @@ -170,12 +170,10 @@ \subsection*{Berry curvature-like term plots} \centering \subfloat[With fixed smearing width of 1 eV]{\includegraphics[width=0.45\columnwidth]{figure/example29/Pt-kslice-shc_1.pdf}}\qquad \subfloat[With fixed smearing width of 0.05 eV]{\includegraphics[width=0.45\columnwidth]{figure/example29/Pt-kslice-shc_0_05.pdf}} - \caption{Calculated $k$-resolved Berry curvature-like term - $\Omega_{xy}^{\text{spin}z}(\bm k)$ in the plane $k_z=0$ - (note the magnitude of $\Omega_{xy}^{\text{spin}z}(\bm k)$ is in log scale). + \caption{Calculated $k$-resolved Berry curvature-like term + $\Omega_{xy}^{\text{spin}z}(\bm k)$ in the plane $k_z=0$ + (note the magnitude of $\Omega_{xy}^{\text{spin}z}(\bm k)$ is in log scale). Intersections of the Fermi surface with this plane are shown as black lines.} \label{fig29.2} \end{figure} - - diff --git a/doc/solution_booklet/Example3.tex b/doc/solution_booklet/Example3.tex index 31e494f83..6262feb2b 100644 --- a/doc/solution_booklet/Example3.tex +++ b/doc/solution_booklet/Example3.tex @@ -13,7 +13,7 @@ \section{Silicon --- Disentangled MLWFs} \begin{enumerate} - \item {\it Inspect the output file \tt{silicon.wout}.} + \item {\it Inspect the output file \tt{silicon.wout}.} Starting from 4 $sp3$ orbitals on each Silicon atom we obtain two sets of 4 WFs, all with the same spread, that show the $sp3$ character one would expect from symmetry considerations. A summary of the wannierisation is given in tab.\ref{tab3.1}. At the end of the {\tt .wout} file you should find the info on the final state of the minimization, here we show an extract of the output file \begin{tcolorbox}[sharp corners,boxrule=0.5pt] @@ -29,7 +29,7 @@ \section{Silicon --- Disentangled MLWFs} WF centre and spread 7 ( 0.888640, 1.810140, 0.888660 ) 1.81240614 WF centre and spread 8 ( 0.888643, 0.888652, 1.810090 ) 1.81245230 Sum of centres and spreads ( 5.397417, 5.397539, 5.397353 ) 14.49957450 - + Spreads (Ang^2) Omega I = 11.849193709 ================ Omega D = 0.105470243 Omega OD = 2.544910550 @@ -66,12 +66,12 @@ \section{Silicon --- Disentangled MLWFs} end kpoint\_path \end{quote}} - which gives the bandstructure shown in \Fig{fig3.2}-(a)-bottom. + which gives the bandstructure shown in \Fig{fig3.2}-(a)-bottom. - \item[Extra :] {\it Try plotting along different paths.} + \item[Extra :] {\it Try plotting along different paths.} Another path usually used for Silicon is \mbox{W-$\Gamma$-X-W-L-$\Gamma$} shown in \Fig{fig3.1}-(b)-top and the corresponding bands are shown in \Fig{fig3.2}-(b)-bottom. To obtain this path you need to replace the previous {\tt kpoint\_path} block with the following block - {\tt + {\tt \begin{quote} begin kpoint\_path @@ -86,7 +86,7 @@ \section{Silicon --- Disentangled MLWFs} L \phantom{-}0.00000 0.50000 \phantom{-}0.00000 G \phantom{-}0.00000 0.00000 \phantom{-}0.00000 end kpoint\_path - \end{quote}} + \end{quote}} \begin{figure}[t!] \centering diff --git a/doc/solution_booklet/Example30.tex b/doc/solution_booklet/Example30.tex index a6955d307..af4012ba5 100644 --- a/doc/solution_booklet/Example30.tex +++ b/doc/solution_booklet/Example30.tex @@ -3,14 +3,14 @@ \section{Gallium Arsenide---Frequency-dependent spin Hall conductivity} \begin{itemize} \item Outline: {\it Calculate the alternating current (ac) spin Hall conductivity - of gallium arsenide considering spin-orbit coupling. - To gain a better understanding of this example, - it is suggested to read Ref.~\onlinecite{qiao-prb2018} for a detailed + of gallium arsenide considering spin-orbit coupling. + To gain a better understanding of this example, + it is suggested to read Ref.~\onlinecite{qiao-prb2018} for a detailed description of the theory and Ch.~12.5 of the User Guide.} \end{itemize} \begin{itemize} - \item[1-6] {\it Compute the MLWFs and compute the ac spin Hall conductivity.} + \item[1-6] {\it Compute the MLWFs and compute the ac spin Hall conductivity.} \end{itemize} \subsection*{ac spin Hall conductivity} @@ -19,9 +19,9 @@ \subsection*{ac spin Hall conductivity} \item {\it The ac SHC of GaAs converges rather slowly with $k$-point sampling, and a $100 \times 100 \times 100$ kmesh does not yield a well-converged value. To get a converged SHC value, increase the density of kmesh and then compare the converged result with those obtained in Refs.~\onlinecite{qiao-prb2018}.} - The file {\tt GaAs-shc-freqscan.dat} contains the calculated ac SHC. - The snippet below shows a calculated result with - $100\times100\times100$ kmesh, + The file {\tt GaAs-shc-freqscan.dat} contains the calculated ac SHC. + The snippet below shows a calculated result with + $100\times100\times100$ kmesh, a fixed smearing width of 0.05~eV and no scissors shift applied. \begin{tcolorbox}[title=$100\times100\times100$ kmesh,sharp corners,boxrule=0.5pt] @@ -39,31 +39,31 @@ \subsection*{ac spin Hall conductivity} \begin{figure}[htb!] \centering \includegraphics[width=.8\columnwidth]{figure/example30/gaas_freqscan_100kpt.pdf} -\caption{Frequency scan plot for GaAs ac SHC, using +\caption{Frequency scan plot for GaAs ac SHC, using a low kmesh of $100\times100\times100$.} \label{fig30.1} \end{figure} -\item If further increasing the density of kmesh to -$250\times250\times250$, and using the adaptive smearing, -a nice converged plot could be produced as \Fig{fig30.2}. +\item If further increasing the density of kmesh to +$250\times250\times250$, and using the adaptive smearing, +a nice converged plot could be produced as \Fig{fig30.2}. Note that by using keywords \smallskip {\tt \begin{quote} shc\_bandshift = true - + shc\_bandshift\_firstband = 9 - + shc\_bandshift\_energyshift = 1.117 \end{quote} } -a scissors shift of 1.117~eV is applied. -\Fig{fig30.2} can be viewed as \Fig{fig30.1} translated by -$\sim1$~eV along the horizontal axis. +a scissors shift of 1.117~eV is applied. +\Fig{fig30.2} can be viewed as \Fig{fig30.1} translated by +$\sim1$~eV along the horizontal axis. \begin{figure}[!htb] \centering \includegraphics[width=0.8\columnwidth]{figure/example30/gaas_freqscan.pdf} -\caption{Frequency scan plots for GaAs ac SHC, using - a dense kmesh of $250\times250\times250$. +\caption{Frequency scan plots for GaAs ac SHC, using + a dense kmesh of $250\times250\times250$. Two kinds of smearing are compared.} \label{fig30.2} \end{figure} -\end{itemize} \ No newline at end of file +\end{itemize} diff --git a/doc/solution_booklet/Example4.tex b/doc/solution_booklet/Example4.tex index 35e5c6931..a61ca9a92 100644 --- a/doc/solution_booklet/Example4.tex +++ b/doc/solution_booklet/Example4.tex @@ -14,7 +14,7 @@ \section{Copper --- Fermi surface, orbital character of energy bands} \begin{enumerate} \item {\it Run \Wannier{} to minimise the MLWFs spread. Inspect the output file {\tt copper.wout.}} - + Starting from 5 $d$ orbitals centred on the Copper atom and 2 $s$ orbitals in the interstitial regions of the FCC, we obtain the following spreads and centres after 200 iterations (extract from the {\tt copper.wout}, a summary of the wannierisation is given in tab.\ref{tab4.1}.): \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small @@ -28,7 +28,7 @@ \section{Copper --- Fermi surface, orbital character of energy bands} WF centre and spread 6 ( -0.902512, 0.902512, 0.902512 ) 1.14385632 WF centre and spread 7 ( 0.902512, -0.902512, -0.902512 ) 1.14385635 Sum of centres and spreads ( 0.000000, -0.000000, -0.000000 ) 4.02804006 - + Spreads (Ang^2) Omega I = 3.662691490 ================ Omega D = 0.001894482 Omega OD = 0.363454087 @@ -37,7 +37,7 @@ \section{Copper --- Fermi surface, orbital character of energy bands} \end{verbatim} } \end{tcolorbox} - We can readily see that looking at the individual spreads we find two groups of \MLWFs, a group of 5 $d$-like \MLWFs{} centred on the Copper atom, whose spreads are $0.4084$\angsqd and $0.3078$\angsqd respectively, and a group of 2 $s$-like \MLWFs{} centred on two opposite (with respect to the origin) interstitial points, whose spread is $1.1439$\angsqd. The 3+2 $d$-like \MLWFs{} are the basis of two representations of the $O_h$ group, with character $t2_g$ and $e_g$ respectively. + We can readily see that looking at the individual spreads we find two groups of \MLWFs, a group of 5 $d$-like \MLWFs{} centred on the Copper atom, whose spreads are $0.4084$\angsqd and $0.3078$\angsqd respectively, and a group of 2 $s$-like \MLWFs{} centred on two opposite (with respect to the origin) interstitial points, whose spread is $1.1439$\angsqd. The 3+2 $d$-like \MLWFs{} are the basis of two representations of the $O_h$ group, with character $t2_g$ and $e_g$ respectively. \begin{table}[b!] \centering \caption{Converged values of the components of spread functional and their sum, given in \angsqd{}.} @@ -49,14 +49,14 @@ \section{Copper --- Fermi surface, orbital character of energy bands} \item {\it Plot the Fermi surface, it should look familiar! The Fermi energy is at 12.2103 eV.} As explained in example 2 of the tutorial, we need to add the following lines to the input file ({\tt copper.win}): - {\tt + {\tt \begin{quote} restart = plot \\ fermi\_\-energy = 12.2103 \\ fermi\_\-surface\_\-plot = true \\ fermi\_\-surface\_\-num\_\-points = 50 \end{quote}} - and re-run the \Wannier{} executable. The result will be a file named {\tt copper.bxsf}, which contains volumetric data in a format suitable for {\tt xcrysden}. + and re-run the \Wannier{} executable. The result will be a file named {\tt copper.bxsf}, which contains volumetric data in a format suitable for {\tt xcrysden}. There is only one band that crosses the Fermi level (12.2103\eV), i.e. band 6, as shown in \Fig{fig4.1}-(a). The corresponding Fermi surface is shown in \Fig{fig4.1}-(b) \begin{figure}[t!] \centering @@ -72,7 +72,7 @@ \section{Copper --- Fermi surface, orbital character of energy bands} \centering \includegraphics[width=0.8\columnwidth,trim={10pt 10pt 400pt 300pt},clip]{figure/example04/copper_bs_qe_w90} \caption{Interpolated bandstructure of Copper (solid red) showing the position of the Fermi level (dashed red) and both inner and outer windows (dotted and dashed-dotted respectively). The reference DFT bandstructure (solid black) was obtained with Quantum ESPRESSO, see procedure in Example \protect\ref{sec6:copper}.}\label{fig4.2} - \end{figure} + \end{figure} \item {\it Plot the contribution of the interstitial WF to the bandstructure.} The contribution of the 2 $s$-like \MLWFs{} to the band structure is shown in \Fig{fig4.3} @@ -84,7 +84,7 @@ \section{Copper --- Fermi surface, orbital character of energy bands} \item[Extra :] {\it Investigate the effect of the outer and inner energy window on the interpolated bands.} - From now on, we will refer to the inner window energy level as $\varepsilon_{\mathrm{in}}$ and to the outer window energy level as $\varepsilon_{\mathrm{out}}$. The reference values are in this case $\varepsilon_{\mathrm{in}}^0 = 13$eV and $\varepsilon_{\mathrm{out}}^0 = 38$eV. Hereafter, we will use $\varepsilon_{\mathrm{min}}$ to refer to the minimum energy eigenvalue (for the chosen path). The value of $\varepsilon_{\mathrm{out}}^0$ must be chosen such that there are at least $N_{\mathrm{wannier}}$ (7 in this case) states inside the outer energy window for each \bfk-point. This means that for a given path in the BZ there exists a lower bound to $\varepsilon_{\mathrm{out}}^0$. The actual value depends on the path in the BZ and on the choice of the zero for the pseudopotential. The result for several values of $\varepsilon_{\mathrm{in}}$ and $\varepsilon_{\mathrm{out}}$ are shown in \Fig{fig4.4}. + From now on, we will refer to the inner window energy level as $\varepsilon_{\mathrm{in}}$ and to the outer window energy level as $\varepsilon_{\mathrm{out}}$. The reference values are in this case $\varepsilon_{\mathrm{in}}^0 = 13$eV and $\varepsilon_{\mathrm{out}}^0 = 38$eV. Hereafter, we will use $\varepsilon_{\mathrm{min}}$ to refer to the minimum energy eigenvalue (for the chosen path). The value of $\varepsilon_{\mathrm{out}}^0$ must be chosen such that there are at least $N_{\mathrm{wannier}}$ (7 in this case) states inside the outer energy window for each \bfk-point. This means that for a given path in the BZ there exists a lower bound to $\varepsilon_{\mathrm{out}}^0$. The actual value depends on the path in the BZ and on the choice of the zero for the pseudopotential. The result for several values of $\varepsilon_{\mathrm{in}}$ and $\varepsilon_{\mathrm{out}}$ are shown in \Fig{fig4.4}. \begin{figure} diff --git a/doc/solution_booklet/Example5.tex b/doc/solution_booklet/Example5.tex index 428e5e0d4..c3eef3fa2 100644 --- a/doc/solution_booklet/Example5.tex +++ b/doc/solution_booklet/Example5.tex @@ -25,7 +25,7 @@ \section{Diamond --- MLWFs for the valence bands} \end{verbatim} } \end{tcolorbox} - Depending on the output verbosity one may or may not find info about WALL times for the calls to the different routines. Just above this block, if present, one may find the info about the convergence of the SCF loop, such as the scf accuracy and the number of iterations to required to achieve it: + Depending on the output verbosity one may or may not find info about WALL times for the calls to the different routines. Just above this block, if present, one may find the info about the convergence of the SCF loop, such as the scf accuracy and the number of iterations to required to achieve it: \begin{tcolorbox}[sharp corners,boxrule=0.5pt] \small{ \begin{verbatim} @@ -67,7 +67,7 @@ \section{Diamond --- MLWFs for the valence bands} WF centre and spread 3 ( -0.000000, 0.806995, 0.806995 ) 0.58022623 WF centre and spread 4 ( -0.806995, -0.000000, 0.806995 ) 0.58022623 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090491 - + Spreads (Ang^2) Omega I = 1.954619859 ================ Omega D = 0.000000000 Omega OD = 0.366285054 @@ -76,7 +76,7 @@ \section{Diamond --- MLWFs for the valence bands} \end{verbatim} } \end{tcolorbox} - \item[Extra :] {\it Plot the 4 \MLWFs.} + \item[Extra :] {\it Plot the 4 \MLWFs.} The resulting 4 $\sigma$-bonding \MLWFs{} are shown in \Fig{fig5.1} \end{enumerate} diff --git a/doc/solution_booklet/Example6.tex b/doc/solution_booklet/Example6.tex index 3aec902f5..d652b5d4c 100644 --- a/doc/solution_booklet/Example6.tex +++ b/doc/solution_booklet/Example6.tex @@ -27,7 +27,7 @@ \section{Copper --- Fermi surface} the Fermi energy is 12.9344 ev \end{quote} } - Alternatively, one can open the {\tt nscf.out} file with the editor of choice and search for "Fermi" inside the file. + Alternatively, one can open the {\tt nscf.out} file with the editor of choice and search for "Fermi" inside the file. We can then use this value in the {\tt .win} file to compute the Fermi surface as done in Example \ref{sec2:lead}. The interpolated Fermi surface is shown in \Fig{fig6.1}-(a). \begin{figure}[h!] @@ -38,7 +38,7 @@ \section{Copper --- Fermi surface} \caption{a) Fermi surface of Copper. b) Band structure of Copper along the $\Gamma$--X--W--L--$\Gamma$--K computed from a non-scf DFT calculation (solid black) and via Wannier interpolation (solid red).}\label{fig6.1} \end{figure} \item {\it Plot the interpolated bandstructure.} - + Bandstructure is shown in \Fig{fig6.1}-(b). One way to obtain the DFT bandstructure on exactly the same path as the one in the {\tt .win} input file, is given by the {\tt bands.x} program available at \url{http://www.tcm.phy.cam.ac.uk/~jry20/bands.html}. \end{enumerate} \begin{figure}[h!] @@ -49,7 +49,7 @@ \section{Copper --- Fermi surface} \end{figure} \begin{tcolorbox}[colback=blue!5!white,title=BANDS.X MINITUTORIAL,float] - {\small + {\small Here we summarize the main steps to produce the bandstructure with the {\tt bands.x} code: \begin{itemize} @@ -58,16 +58,16 @@ \section{Copper --- Fermi surface} ifort -o bands.x bands.F90 - + for NAG - + f95 -o bands.x bands.F90 -DNAG \end{quote} } \item Usage: First you need to generate an {\tt copper.inp} file, with the following structure - + \begin{verbatim} ! Input file for Copper ! @@ -75,7 +75,7 @@ \section{Copper --- Fermi surface} -3.411 0.000 3.411 0.000 3.411 3.411 -3.411 3.411 0.000 - + !then the number of points along the 1st special path 100 @@ -93,7 +93,7 @@ \section{Copper --- Fermi surface} \$ > ./bands.x -pp copper \end{quote} } - This will read data from {\tt copper.inp} and write kpoints into {\tt copper\_band.kpt}. + This will read data from {\tt copper.inp} and write kpoints into {\tt copper\_band.kpt}. {\bf WARNING}: if you already have a {\tt copper\_band.kpt} file from a previous Wannier90 calculation, running the above command will overwrite it. @@ -101,11 +101,11 @@ \section{Copper --- Fermi surface} {\tt \begin{quote} \$ > pw.x < copper.bands > copper.pwscf - \end{quote} + \end{quote} } {\bf WARNING}: the output file must terminate with {\tt .pwscf} in order to be read by {\tt bands.x}. - Now extract the bands from the {\tt copper.pwscf} file + Now extract the bands from the {\tt copper.pwscf} file {\tt \begin{quote} \$ > bands.x copper @@ -121,19 +121,19 @@ \section{Copper --- Fermi surface} } \end{itemize} } - \end{tcolorbox} + \end{tcolorbox} \begin{enumerate} \item [Extra 1:] {\it Compare the Wannier interpolated bandstructure with the full pwscf bandstructure. Obtain MLWFs using a denser k-point grid.} - - \item [Extra 2:] {\it Investigate the effects of the outer and inner energy windows on the interpolated bands.} + + \item [Extra 2:] {\it Investigate the effects of the outer and inner energy windows on the interpolated bands.} The effect of different energy windows has already been discussed in the Example \ref{sec4:copper}, so it won't be repeated here. \item [Extra 2:] {\it Instead of extracting a subspace of seven states, we could extract a nine dimensional space (i.e., with $s$, $p$ and $d$ character). Examine this case and compare the interpolated bandstructures.} - Using $s,p$, and $d$ orbitals as initial guesses for the \MLWFs{} of Copper, yields the bandstructure (solid blue) shown in \Fig{fig6.2} (with reference values for the inner and outer windows). The bandstructure obtained starting from $2s$ and $5d$ orbitals is shown in red, whereas the DFT reference bandstructure, computed with the procedure described above, is in black. It is clear from \Fig{fig6.2}(a), and \Fig{fig6.2}(b) that the bands of interest have very little $p$ character, particularly the 5 flat bands, which are well very described by $d$ states. + Using $s,p$, and $d$ orbitals as initial guesses for the \MLWFs{} of Copper, yields the bandstructure (solid blue) shown in \Fig{fig6.2} (with reference values for the inner and outer windows). The bandstructure obtained starting from $2s$ and $5d$ orbitals is shown in red, whereas the DFT reference bandstructure, computed with the procedure described above, is in black. It is clear from \Fig{fig6.2}(a), and \Fig{fig6.2}(b) that the bands of interest have very little $p$ character, particularly the 5 flat bands, which are well very described by $d$ states. \end{enumerate} diff --git a/doc/solution_booklet/Example7.tex b/doc/solution_booklet/Example7.tex index 2f65211e0..ff485b318 100644 --- a/doc/solution_booklet/Example7.tex +++ b/doc/solution_booklet/Example7.tex @@ -23,7 +23,7 @@ \section{Silane (SiH 4 ) --- Molecular MLWFs using $\Gamma$-point sampling} \end{verbatim} } \end{tcolorbox} - Just above the block reporting the info about WALL times, if present, one may find the info about the convergence of the SCF loop, such as the scf accuracy and the number of iterations to required to achieve it: + Just above the block reporting the info about WALL times, if present, one may find the info about the convergence of the SCF loop, such as the scf accuracy and the number of iterations to required to achieve it: \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small \begin{verbatim} diff --git a/doc/solution_booklet/Example8.tex b/doc/solution_booklet/Example8.tex index 307638007..ad351a063 100644 --- a/doc/solution_booklet/Example8.tex +++ b/doc/solution_booklet/Example8.tex @@ -13,7 +13,7 @@ \section{Iron --- Spin-polarized WFs, DOS, projected WFs versus \MLWFs} \end{figure} \begin{enumerate} - \item[1-5] {\it Converged values for the total spread functional and its components for both spin channels are shown in Tab.~\ref{tab8.1}.} + \item[1-5] {\it Converged values for the total spread functional and its components for both spin channels are shown in Tab.~\ref{tab8.1}.} The final state for spin-up MLWFs is \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small @@ -29,7 +29,7 @@ \section{Iron --- Spin-polarized WFs, DOS, projected WFs versus \MLWFs} WF centre and spread 8 ( -0.000108, 0.709852, 0.000053 ) 1.08935225 WF centre and spread 9 ( 0.000000, 0.000000, -0.000000 ) 0.43234428 Sum of centres and spreads ( 0.000000, -0.000000, -0.000000 ) 7.83314616 - + Spreads (Ang^2) Omega I = 5.948424630 ================ Omega D = 0.017027691 Omega OD = 1.867693841 @@ -53,7 +53,7 @@ \section{Iron --- Spin-polarized WFs, DOS, projected WFs versus \MLWFs} WF centre and spread 8 ( 0.000123, -0.685467, 0.000207 ) 1.10268572 WF centre and spread 9 ( 0.000000, 0.000000, 0.000000 ) 0.41116644 Sum of centres and spreads ( 0.000000, -0.000000, 0.000000 ) 7.84961460 - + Spreads (Ang^2) Omega I = 5.946718376 ================ Omega D = 0.014524283 Omega OD = 1.888371944 @@ -83,8 +83,8 @@ \section{Iron --- Spin-polarized WFs, DOS, projected WFs versus \MLWFs} up & 7.8331 & 5.9484 & 1.8677 & 0.0170 & 400 \\ down & 7.8496 & 5.9467 & 1.8884 & 0.0145 & 400 \\\bottomrule[1pt] \end{tabular}\label{tab8.1} -\end{table} - +\end{table} + \subsection*{Density of states} \begin{itemize} @@ -100,10 +100,10 @@ \subsection*{Density of states} Plots of the DOS calculated with different k-point mesh densities for the spin-down channel are shown in \Fig{fig8.2}-(a). In \Fig{fig8.2}-(b)-(c) and (d) we show the convergence of the DOS for the spin-down channel, spin-up channel and both spin channels respectively. The convergence is assessed by looking at the number of states $N$ computed by integrating the DOS up to the Fermi level using the formula \begin{equation} - N_{\uparrow/\downarrow} = \int_{-\infty}^{\epsilon_F}\!\! \mathrm{d}\epsilon\,\, f\tinysub{MV}(\epsilon,\uparrow/\downarrow)\, g(\epsilon,\uparrow/\downarrow), + N_{\uparrow/\downarrow} = \int_{-\infty}^{\epsilon_F}\!\! \mathrm{d}\epsilon\,\, f\tinysub{MV}(\epsilon,\uparrow/\downarrow)\, g(\epsilon,\uparrow/\downarrow), \end{equation} where $f\tinysub{MV}(\epsilon,\uparrow) = \int_{-\infty}^{\epsilon} \mathrm{d}\epsilon'\,\widetilde{\delta}(\epsilon')$ is the Marzari-Vanderbilt occupation number function, with $$\widetilde{\delta}(x) = \frac{2}{\sqrt{\pi}}e^{-[x-(1/\sqrt{2})]^2}(2\,-\,\sqrt{2}x), \quad x=\frac{\mu-\epsilon}{\sigma},$$ - where $\epsilon_F$ is the Fermi energy ($12.6256$ eV) and $\sigma$ is the smearing ($0.02$ eV). $g(\epsilon,\uparrow)$ is the DOS from \Wannier{} interpolation. + where $\epsilon_F$ is the Fermi energy ($12.6256$ eV) and $\sigma$ is the smearing ($0.02$ eV). $g(\epsilon,\uparrow)$ is the DOS from \Wannier{} interpolation. \begin{figure}[h!] @@ -116,34 +116,34 @@ \subsection*{Density of states} \subfloat[$N_\uparrow$] {\includegraphics[width=0.5\columnwidth]{figure/example08/convergence_dos_up_integral.pdf}} \subfloat[$N_{\uparrow+\downarrow}$] - {\includegraphics[width=0.5\columnwidth]{figure/example08/convergence_dos_tot_integral.pdf}} + {\includegraphics[width=0.5\columnwidth]{figure/example08/convergence_dos_tot_integral.pdf}} \caption{Panel (a) interpolated DOS for the up-spin channel of bcc iron for different $\mathbf{k}$-mesh sizes. Panel (b) corresponding integrated DOS. The integral of the DOS is used as a convergence criterion. $N_{\uparrow+\downarrow}$ has been scaled such as the final value is equal to the total number of electrons.}\label{fig8.2} \end{figure} \end{itemize} \clearpage \subsection*{Projected versus maximally-localized Wannier functions} \begin{itemize} - \item {\it Open one of the {\tt .wout} files and search for ``Initial state''; those are the projected WFs.} - + \item {\it Open one of the {\tt .wout} files and search for ``Initial state''; those are the projected WFs.} + For the spin-up channel one finds \begin{tcolorbox}[sharp corners,boxrule=0.5pt] {\small \begin{verbatim} Initial State WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 2.25930561 - WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 2.32454089 - WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 2.32428592 - WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 2.32428592 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 2.32454089 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 2.32428592 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 2.32428592 WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.54443303 WF centre and spread 6 ( 0.000000, -0.000000, -0.000000 ) 0.51353680 WF centre and spread 7 ( 0.000000, 0.000000, -0.000000 ) 0.51353680 WF centre and spread 8 ( 0.000000, 0.000000, -0.000000 ) 0.54447716 - WF centre and spread 9 ( 0.000000, 0.000000, 0.000000 ) 0.51347734 + WF centre and spread 9 ( 0.000000, 0.000000, 0.000000 ) 0.51347734 Sum of centres and spreads ( 0.000000, -0.000000, -0.000000 ) 11.86187946 \end{verbatim} } \end{tcolorbox} - It is clear from the spreads and the centres that these are the projected WFs. In particular, WF 1 is the $s$-projected WF. WF 2-4 are the $p$-projected WFs and WF 5-9 are the $d$-projected WF, with $e_g$ (5,8) and $t2_g$ (6,7,9) charachter, respectively (see \Fig{fig8.5}). + It is clear from the spreads and the centres that these are the projected WFs. In particular, WF 1 is the $s$-projected WF. WF 2-4 are the $p$-projected WFs and WF 5-9 are the $d$-projected WF, with $e_g$ (5,8) and $t2_g$ (6,7,9) charachter, respectively (see \Fig{fig8.5}). \begin{figure}[h!] \centering \subfloat[$s$-type]{\includegraphics[scale=0.22,trim={130pt 0pt 100pt 70pt},clip]{figure/example08/iron_up_00001_proj.png}} @@ -206,7 +206,7 @@ \subsection*{Orbital--projected DOS and exchange splitting} dos\_project = 2,3,4 } -and re-run {\tt postw90}.} +and re-run {\tt postw90}.} \begin{itemize} \item {\it Plot the projected DOS for both up-- and down--spin bands. Repeat for the $s$ and $d$ projections.} @@ -225,7 +225,7 @@ \subsection*{Orbital--projected DOS and exchange splitting} \item {\it The difference between corresponding values of the on-site energies the on-site energies $\braket{\boldsymbol{0}n\vert H \vert \boldsymbol{0}n}$ in {\tt iron\_up.wout} and in {\tt iron\_dn.wout} gives the exchange splittings for the individual orbitals.} -Results are shown in \Tab{tab8.2}. +Results are shown in \Tab{tab8.2}. \begin{table}[h!] \centering diff --git a/doc/solution_booklet/Example9.tex b/doc/solution_booklet/Example9.tex index a6280fba6..f4e984846 100644 --- a/doc/solution_booklet/Example9.tex +++ b/doc/solution_booklet/Example9.tex @@ -15,7 +15,7 @@ \section{Cubic BaTiO$_3$} \begin{itemize} \item[1-5] {\it Compute the MLWFs.} - Converged values for the total spread functional and its components are shown in Tab.~\ref{tab9.1}. + Converged values for the total spread functional and its components are shown in Tab.~\ref{tab9.1}. \end{itemize} \begin{table}[b!] @@ -26,12 +26,12 @@ \section{Cubic BaTiO$_3$} $\Omega$ & $\Omega\tinysub{I}$ & $\Omega\tinysub{OD}$ & $\Omega\tinysub{D}$ & $N_{\mathrm{iter}}$ \\\midrule 12.7187 & 12.5662 & 0.1525 & 0.000 & 50 \\\bottomrule[1pt] \end{tabular}\label{tab9.1} -\end{table} +\end{table} \begin{itemize} \item {\it Plot the second MLWF.} - The result is shown in \Fig{fig9.1}-(a) and -(b). + The result is shown in \Fig{fig9.1}-(a) and -(b). \begin{figure}[h!] \centering \subfloat[top]{\includegraphics[width=0.35\columnwidth,trim={140pt 50pt 50pt 50pt},clip]{figure/example09/BaTiO3_00002_side.png}} @@ -42,7 +42,7 @@ \section{Cubic BaTiO$_3$} \item {\it We can now simulate the ferroelectric phase by displacing the Ti atom. Regenerate the MLWFs (i.e., compute the ground-state charge density and Bloch states using pwscf, etc.) and look at the change in the second MLWF.} - + The result is shown in \Fig{fig9.2}-(a) and -(b). \begin{figure}[h!] \centering @@ -57,7 +57,7 @@ \subsection*{Further ideas} \begin{itemize} \item {\it Look at \MLWFs{} for other groups of bands.} - Plots of MLWFs for other group of bands are shown in \Fig{fig9.3}-(a)-(b)-(c)-(d)-(e) and -(f). + Plots of MLWFs for other group of bands are shown in \Fig{fig9.3}-(a)-(b)-(c)-(d)-(e) and -(f). \begin{figure}[t!] \centering \subfloat[Exclude bands = 2-20. \protect\\ Ti:s]{\includegraphics[width=0.3\columnwidth,trim={140pt 50pt 200pt 150pt},clip]{figure/example09/BaTiO3_Ti_3s.png}} diff --git a/doc/solution_booklet/Makefile b/doc/solution_booklet/Makefile index 88b4dcdf0..49556b4cf 100644 --- a/doc/solution_booklet/Makefile +++ b/doc/solution_booklet/Makefile @@ -1,5 +1,5 @@ tutorial.pdf: solution_booklet.tex - pdflatex solution_booklet.tex + pdflatex solution_booklet.tex bibtex solution_booklet pdflatex solution_booklet.tex bibtex solution_booklet diff --git a/doc/solution_booklet/about.tex b/doc/solution_booklet/about.tex index 627f2bc87..4ce37a5ff 100644 --- a/doc/solution_booklet/about.tex +++ b/doc/solution_booklet/about.tex @@ -1,10 +1,10 @@ \section*{About this booklet} \addcontentsline{toc}{section}{About this booklet} -This solution manual consists of \numexamples{} sections, each containing the solutions, in the form of plots, tabs, and texts, to the corresponding example in the \Wannier{} \version{} tutorial! For each example, only the outline and key questions from the tutorial are reported here. +This solution manual consists of \numexamples{} sections, each containing the solutions, in the form of plots, tabs, and texts, to the corresponding example in the \Wannier{} \version{} tutorial! For each example, only the outline and key questions from the tutorial are reported here. All of the \Wannier{} input files have been provided. From example 5 onwards, input files for the pwscf interface (\url{http://www. quantum-espresso.org}) to \Wannier{} have also been provided. You will need a recent working version of the \QE{} package (\texttt{v6.2} and above), to run these examples. In particular, you will need \texttt{pw.x} and \texttt{pw2wannier90.x}, as explained in the \Wannier{} \version{} tutorial. Please visit \url{http://www.quantum-espresso.org} to download the package and follow the instruction on the website for installation. Further details on how to run the calculations for each example may be found in the corresponding section of the \Wannier{} \version{} tutorial. There are interfaces to a number of other electronic structure codes including: \abinit{} (\url{http://www. -abinit.org}), \fleur{} (\url{http://www.flapw.de}), \OpenMX{} (\url{http://www.openmx-square.org/}), \GPAW{} (\url{https://wiki.fysik.dtu.dk/gpaw/}), \VASP{} (\url{http://www.vasp.at}), and \Wien{} (\url{http://www.wien2k.at}). +abinit.org}), \fleur{} (\url{http://www.flapw.de}), \OpenMX{} (\url{http://www.openmx-square.org/}), \GPAW{} (\url{https://wiki.fysik.dtu.dk/gpaw/}), \VASP{} (\url{http://www.vasp.at}), and \Wien{} (\url{http://www.wien2k.at}). -All the tests were performed on an x86\_64 octa-core Intel(R) Xeon(R) CPU E5620 @2.40GHz. Two packages \texttt{intel-suite/2015.3.187} and \texttt{mkl/2015.3.187} were used for the compilation of \Wannier{}. We expect some of the numerical results to depend on the architecture, the compiler distribution, \eg{} \texttt{gcc} \vs{} \texttt{gfortran}, the version of the compiler and the libraries. However, general trends should not be affected by these parameters and, in principle, it should be safe to ignore the differences between different set-ups. If you find that your results are significantly different from the one given in this booklet, please report it to the \Wannier{} developers team by opening an issue on the GitHub repository \url{https://github.com/wannier-developers/wannier90} or by writing an email to the forum at \texttt{wannier@quantum-espresso.org} (we strongly reccommend the first option). Moreover, if you know how to solve the issue and you have a fix for it, you can open a pull-request on the GitHub repo. \ No newline at end of file +All the tests were performed on an x86\_64 octa-core Intel(R) Xeon(R) CPU E5620 @2.40GHz. Two packages \texttt{intel-suite/2015.3.187} and \texttt{mkl/2015.3.187} were used for the compilation of \Wannier{}. We expect some of the numerical results to depend on the architecture, the compiler distribution, \eg{} \texttt{gcc} \vs{} \texttt{gfortran}, the version of the compiler and the libraries. However, general trends should not be affected by these parameters and, in principle, it should be safe to ignore the differences between different set-ups. If you find that your results are significantly different from the one given in this booklet, please report it to the \Wannier{} developers team by opening an issue on the GitHub repository \url{https://github.com/wannier-developers/wannier90} or by writing an email to the forum at \texttt{wannier@quantum-espresso.org} (we strongly reccommend the first option). Moreover, if you know how to solve the issue and you have a fix for it, you can open a pull-request on the GitHub repo. diff --git a/doc/solution_booklet/biblio.bib b/doc/solution_booklet/biblio.bib index 3f3ab5877..6ca3fb8aa 100644 --- a/doc/solution_booklet/biblio.bib +++ b/doc/solution_booklet/biblio.bib @@ -1,9 +1,9 @@ @article{vesta, -authors = {K. Momma and F. Izumi}, +authors = {K. Momma and F. Izumi}, title = {VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data}, -journal = {J. Appl. Crystallogr}, -volume = {44}, -pages = {1272-1276}, +journal = {J. Appl. Crystallogr}, +volume = {44}, +pages = {1272-1276}, year = {2011} } @@ -103,7 +103,7 @@ @article{bilbaocrystserver @article{qiao-prb2018, title = {Calculation of intrinsic spin Hall conduc tivity by Wannier interpolation}, - author = {Qiao, Junfeng and Zhou, Jiaqi and Yuan, + author = {Qiao, Junfeng and Zhou, Jiaqi and Yuan, Zhe and Zhao, Weisheng}, journal = {Phys. Rev. B}, volume = {98}, @@ -131,4 +131,4 @@ @article{guo-prl2008 publisher = {American Physical Society}, doi = {10.1103/PhysRevLett.100.096401}, url = {https://link.aps.org/doi/10.1103/PhysRevLett.100.096401} -} \ No newline at end of file +} diff --git a/doc/solution_booklet/contacts.tex b/doc/solution_booklet/contacts.tex index 8d834e6d4..f6bdc22ff 100644 --- a/doc/solution_booklet/contacts.tex +++ b/doc/solution_booklet/contacts.tex @@ -3,6 +3,6 @@ \section*{Contact us} \label{sec:contacts} %\addcontentsline{toc}{section}{Contact us} -If you have any suggestions on how this solution manual may be improved and for any other issue, open an issue on the official repository of the \Wannier{} code on GitHub \url{https://github.com/wannier-developers/wannier90} or send an email on the forum at \newline \texttt{wannier@quantum-espresso.org} (we strongly reccommend the former). +If you have any suggestions on how this solution manual may be improved and for any other issue, open an issue on the official repository of the \Wannier{} code on GitHub \url{https://github.com/wannier-developers/wannier90} or send an email on the forum at \newline \texttt{wannier@quantum-espresso.org} (we strongly reccommend the former). For the forum note that you will need to be registered. Emails from non-registered users will be deleted automatically. You can register by following the links at -\url{http://www.wannier.org/forum.html}. \ No newline at end of file +\url{http://www.wannier.org/forum.html}. diff --git a/doc/solution_booklet/newcommands.tex b/doc/solution_booklet/newcommands.tex index 24599f26d..e0e361d77 100644 --- a/doc/solution_booklet/newcommands.tex +++ b/doc/solution_booklet/newcommands.tex @@ -36,7 +36,7 @@ %%% CITATIONS AND FONTS % \newcommand{\myfont}[1]{\mbox{\textsc{#1}}} -\newcommand{\onlinecite}[1]{\hspace{-1 ex} \nocite{#1}\citenum{#1}} +\newcommand{\onlinecite}[1]{\hspace{-1 ex} \nocite{#1}\citenum{#1}} %%% MATHEMATICS AND UNITS % diff --git a/doc/solution_booklet/preliminaries.tex b/doc/solution_booklet/preliminaries.tex index 039abe8df..734c87d18 100644 --- a/doc/solution_booklet/preliminaries.tex +++ b/doc/solution_booklet/preliminaries.tex @@ -1,22 +1,22 @@ \section*{Preliminaries} \label{sec:preliminaries} \addcontentsline{toc}{section}{Preliminaries} -Welcome to \Wannier{}! This is the solution booklet for the examples in the \Wannier{} \version{} tutorial \mbox{\url{http://www.wannier.org/doc/tutorial.pdf}}. +Welcome to \Wannier{}! This is the solution booklet for the examples in the \Wannier{} \version{} tutorial \mbox{\url{http://www.wannier.org/doc/tutorial.pdf}}. Info on the installation process and the theory of Maximally Localized Wannier Functions (\MLWFs) is not reported here as they can be found elsewhere\footnote{\footnotesize{To install \Wannier{} you can follow the instructions in the \myfont{readme} file of the \Wannier{} distribution. For an introduction to the theory, you can look at the \Wannier{} User guide \url{http://www.wannier.org/user_guide.html}, the \Wannier{} Tutorial and references therein.}}. The solutions in this booklet are for the \version{} only! The following (open-source) programs are required to reproduce the plots and figures in this booklet: \begin{itemize} \item \texttt{gnuplot} is used to plot bandstructures. It is available for many operating systems and is often -installed by default on Unix/Linux distributions. In particular, we used gnuplot 4.6 patchlevel~6.\\ +installed by default on Unix/Linux distributions. In particular, we used gnuplot 4.6 patchlevel~6.\\ \url{http://www.gnuplot.info} -\item \texttt{Grace} is another plotting tool to visualise bandstructures. \\ +\item \texttt{Grace} is another plotting tool to visualise bandstructures. \\ \url{http://plasma-gate.weizmann.ac.il/Grace/} \item \texttt{Vesta} is the default 3D visualisation program\cite{vesta} adopted in this booklet. It is used to visualise crystal structures, volumetric data (such as WFs and denisities). Download is available for several OS here: \url{http://jp-minerals.org/vesta/en/}. \item \texttt{XCrySDen} is also used to visualise crystal structures and Fermi surfaces in particular. It is available for Unix/Linux, Windows (using cygwin), and OSX. To correctly display files from wannier90, -version 1.4 or later must be used. \\ +version 1.4 or later must be used. \\ \url{http://www.xcrysden.org} \item \texttt{VMD} may also be used to visualise crystal structures and 3D-fields. It can also read a great variety of input formats and it comes with handy postprocessing tools. \url{http://www.ks.uiuc.edu/Research/vmd} \end{itemize} -\textbf{Disclaimer:} All the band structure interpolations have been carried out with \mbox{{\tt ws\_distance = .false.}}, which is the default value for the version 2.1. However, in the new \Wannier{} release, corresponding to version 3.0, the default value of {\tt ws\_distance} has been changed to {\tt .true.}, as, to the best of our knowledge, the Wigner-Seitz interpolation scheme never lowers the quality of the interpolation and it is often superior to the default scheme. +\textbf{Disclaimer:} All the band structure interpolations have been carried out with \mbox{{\tt ws\_distance = .false.}}, which is the default value for the version 2.1. However, in the new \Wannier{} release, corresponding to version 3.0, the default value of {\tt ws\_distance} has been changed to {\tt .true.}, as, to the best of our knowledge, the Wigner-Seitz interpolation scheme never lowers the quality of the interpolation and it is often superior to the default scheme. diff --git a/doc/solution_booklet/solution_booklet.tex b/doc/solution_booklet/solution_booklet.tex index 6801da57d..157986eb2 100644 --- a/doc/solution_booklet/solution_booklet.tex +++ b/doc/solution_booklet/solution_booklet.tex @@ -10,7 +10,7 @@ \input{Style} -\title{\sbtitle} +\title{\sbtitle} \author{\small\authorname} \date{} diff --git a/doc/tutorial/.gitignore b/doc/tutorial/.gitignore index 1b4c8805d..a2ee28184 100644 --- a/doc/tutorial/.gitignore +++ b/doc/tutorial/.gitignore @@ -10,4 +10,4 @@ *.blg tutorial.ps tutorial.pdf -*.out \ No newline at end of file +*.out diff --git a/doc/tutorial/Makefile b/doc/tutorial/Makefile index f0cdad96c..995026a98 100644 --- a/doc/tutorial/Makefile +++ b/doc/tutorial/Makefile @@ -1,5 +1,5 @@ tutorial.pdf: tutorial.tex - pdflatex tutorial.tex + pdflatex tutorial.tex bibtex tutorial pdflatex tutorial.tex bibtex tutorial diff --git a/doc/tutorial/tutorial.tex b/doc/tutorial/tutorial.tex index e9386d474..6d9499dd9 100644 --- a/doc/tutorial/tutorial.tex +++ b/doc/tutorial/tutorial.tex @@ -102,15 +102,15 @@ visualise the output of \wannier\ (they are optional, not all of them are necessary) \begin{itemize} -\item {\tt gnuplot} is used to plot bandstructures. It is +\item {\tt gnuplot} is used to plot bandstructures. It is available for many operating systems and is often installed by default on Unix/Linux distributions\\ \url{http://www.gnuplot.info} \item {\tt xmgrace} may also be used to plot bandstructures.\\ \url{http://plasma-gate.weizmann.ac.il/Grace} \item {\tt XCrySDen} is used to visualise crystal structures, MLWFs, - and Fermi surfaces. It is available for Unix/Linux, - Windows (using cygwin), and OSX. To correctly display + and Fermi surfaces. It is available for Unix/Linux, + Windows (using cygwin), and OSX. To correctly display files from \wannier, version 1.4 or later must be used.\\ \url{http://www.xcrysden.org} \item {\tt vmd} can also be used to visualise crystal structures and @@ -153,22 +153,22 @@ The second part of the tutorial covers the generation of \wannier\ input files starting from a full electronic structure calculation. We -have provided input files for the \pwscf\ interface (\url{http://www.quantum-espresso.org}) to \wannier. +have provided input files for the \pwscf\ interface (\url{http://www.quantum-espresso.org}) to \wannier. Therefore, you will need to install and compile elements of the {\tt quantum-espresso} package, namely {\tt pw.x} and {\tt pw2wannier90.x}, in order to run these examples. Please visit \url{http://www.quantum-espresso.org} to download the -package, and for installation instructions. -The tutorial examples work with \pwscf\ v5.1.x and v6.0.x. The exception are the examples on symmetry adapted Wannier functions which require v6.0.x together with the -very latest version of {\tt pw2wannier90.f90}. This can be found in the directory {\tt pwscf/v6.0} in the wannier distribution. It should be moved to {\tt PP/src} in the \pwscf\ distribution and compiled using {\tt make pp}. Later versions v6.x.x should have the most up-to-date version - of pw2wannier90.f90 already included in the Quantum ESPRESSO - distribution. +package, and for installation instructions. +The tutorial examples work with \pwscf\ v5.1.x and v6.0.x. The exception are the examples on symmetry adapted Wannier functions which require v6.0.x together with the +very latest version of {\tt pw2wannier90.f90}. This can be found in the directory {\tt pwscf/v6.0} in the wannier distribution. It should be moved to {\tt PP/src} in the \pwscf\ distribution and compiled using {\tt make pp}. Later versions v6.x.x should have the most up-to-date version + of pw2wannier90.f90 already included in the Quantum ESPRESSO + distribution. There are interfaces to a number of other electronic structure codes including {\sc abinit} (\url{http://www.abinit.org}), {\sc fleur} -(\url{http://www.flapw.de}), {\sc OpenMX} (\url{http://www.openmx-square.org/}), +(\url{http://www.flapw.de}), {\sc OpenMX} (\url{http://www.openmx-square.org/}), {\sc GPAW} (\url{https://wiki.fysik.dtu.dk/gpaw/}), {\sc VASP} (\url{http://www.vasp.at}), and {\sc Wien2k} (\url{http://www.wien2k.at}) @@ -176,7 +176,7 @@ If you have any suggestions regarding ways in which this tutorial may be improved, then send us an email. -% at {\tt developers@wannier.org}. +% at {\tt developers@wannier.org}. For other questions, email the \wannier\ forum at {\tt wannier@quantum-espresso.org}. Note that first you will need to @@ -192,7 +192,7 @@ \begin{itemize} \item{Outline: \it{Obtain and plot MLWFs for the four valence - bands of GaAs.}} + bands of GaAs.}} \item{Generation details: \it{From \pwscf, using norm-conserving pseudopotentials and a 2$\times$2$\times$2 k-point grid. Starting guess: four bond-centred Gaussians.}} @@ -202,9 +202,9 @@ \item{ {\tt gaas.win} {\it The master input file}} \item{ {\tt gaas.mmn} {\it The overlap matrices $\Mkb$}} \item{ {\tt gaas.amn} {\it Projection $\Ak$ of the Bloch states onto a set - of trial localised orbitals}} + of trial localised orbitals}} \item{ {\tt UNK00001.1} {\it The Bloch states in the real space unit - cell. For plotting only.}} + cell. For plotting only.}} \end{itemize} \end{itemize} @@ -219,9 +219,9 @@ each MLWF lies along a Ga-As bond, slightly closer to As than Ga. Note also that the memory requirement for the minimisation of the spread is very low as the MLWFs are defined at each -k-point by just the 4$\times$4 unitary matrices $\Uk$. +k-point by just the 4$\times$4 unitary matrices $\Uk$. \item Plot the MLWFs by adding the following keywords to - the input file {\tt gaas.win} + the input file {\tt gaas.win} {\tt \begin{quote} wannier\_\-plot = true @@ -240,7 +240,7 @@ For large systems, plotting the MLWFs may be time consuming and require a lot of memory. Use the keyword {\tt wannier\_plot\_list} to plot a subset of the MLWFs. E.g., to plot the -1st and 3rd MLWFs use +1st and 3rd MLWFs use {\tt \begin{quote} wannier\_plot\_list = 1 3 @@ -250,16 +250,16 @@ wannier\_plot\_supercell}. The default value is 2 (corresponding to a supercell with eight times the unit cell volume). We recommend not using values great than 3 as the memory and computational cost scales -cubically with supercell size. +cubically with supercell size. Plot the 3rd MLWFs in a supercell of size 3. Choose a low -value for the isosurface (say 0.5). Can you explain what you see? +value for the isosurface (say 0.5). Can you explain what you see? {\it Hint:} For a finite k-point mesh, the MLWFs are in fact periodic and the period is related to the spacing of the k-point mesh. For mesh with $n$ divisions in the $i^{\mathrm{th}}$ direction in the Brillouin zone, the MLWFs ``live'' in a supercell $n$ times the -unit cell. +unit cell. \end{enumerate} @@ -274,16 +274,16 @@ in lead. Use Wannier interpolation to plot the Fermi surface.}} \item{Generation Details: \it{From \pwscf, using norm-conserving pseudopotentials and a 4$\times$4$\times$4 k-point grid. Starting - guess: atom-centred sp$^3$ hybrid orbitals}} + guess: atom-centred sp$^3$ hybrid orbitals}} \item{Directory: {\tt examples/example2/}} \item{Input Files} \begin{itemize} \item{ {\tt lead.win} {\it The master input file}} \item{ {\tt lead.mmn} {\it The overlap matrices $\Mkb$}} \item{ {\tt lead.amn} {\it Projection $\Ak$ of the Bloch states onto a set - of trial localised orbitals}} + of trial localised orbitals}} \item{ {\tt lead.eig} {\it The Bloch eigenvalues at each k-point. For - interpolation only}} + interpolation only}} \end{itemize} \end{itemize} @@ -313,13 +313,13 @@ fermi\_surface\_plot = true \end{quote} } and re-run \wannier. The value of the Fermi energy (5.2676\,eV) was obtained from the initial first principles -calculation. \wannier\ calculates the band energies, through +calculation. \wannier\ calculates the band energies, through interpolation, on a dense mesh of k-points in the Brillouin zone. The density of this grid is controlled by the keyword {\tt fermi\_surface\_num\_points}. The default value is 50 (i.e., 50$^3$ points). The Fermi surface file {\tt lead.bxsf} can be viewed using -{\tt XCrySDen}, e.g., +{\tt XCrySDen}, e.g., % {\tt \begin{quote} @@ -331,7 +331,7 @@ \begin{center} \includegraphics{lead} \caption{Bandstructure of lead showing the position of the Fermi - level. Only the lowest four bands are included in the calculation.} + level. Only the lowest four bands are included in the calculation.} \label{fig:pb-bnd} \end{center} \end{figure} @@ -347,23 +347,23 @@ bandstructure}} \item{Generation Details: \it{From \pwscf, using norm-conserving pseudopotentials and a 4$\times$4$\times$4 k-point grid. Starting - guess: atom-centred sp$^3$ hybrid orbitals}} + guess: atom-centred sp$^3$ hybrid orbitals}} \item{Directory: {\tt examples/example3/}} \item{Input Files} \begin{itemize} \item{ {\tt silicon.win} {\it The master input file}} \item{ {\tt silicon.mmn} {\it The overlap matrices $\Mkb$}} \item{ {\tt silicon.amn} {\it Projection $\Ak$ of the Bloch states onto a - set of trial localised orbitals}} + set of trial localised orbitals}} \item{ {\tt silicon.eig} {\it The Bloch eigenvalues at each k-point}} \end{itemize} \end{itemize} The valence and lower conduction states can be represented by MLWFs -with $sp^3$-like symmetry. The lower conduction states are not +with $sp^3$-like symmetry. The lower conduction states are not separated from the higher states by an energy gap. In order to form localised WF, we use the disentanglement procedure introduced in Ref.~\cite{souza-prb01}. The position of the inner and outer -energy windows are shown in Fig.~\ref{fig:si.bnd}. +energy windows are shown in Fig.~\ref{fig:si.bnd}. \begin{enumerate} \item Run \wannier. {\tt @@ -384,7 +384,7 @@ bands\_plot = true \end{quote} } and re-running \wannier. The files {\tt silicon\_band.dat} and {\tt - silicon\_band.gnu} are created. + silicon\_band.gnu} are created. To plot the bandstructure using gnuplot \smallskip {\tt @@ -394,14 +394,14 @@ gnuplot> load `silicon\_band.gnu' \end{quote} } The k-point path for the bandstructure interpolation is set in the {\tt - kpoint\_path} block. Try plotting along different paths. + kpoint\_path} block. Try plotting along different paths. \end{enumerate} \begin{figure}[h] \begin{center} \includegraphics{si} \caption{Bandstructure of silicon showing the position of the outer - and inner energy windows.} + and inner energy windows.} \label{fig:si.bnd} \end{center} \end{figure} @@ -414,10 +414,10 @@ \begin{itemize} \item{Outline: \it{Obtain MLWFs to describe the states around the - Fermi-level in copper}} + Fermi-level in copper}} \item{Generation Details: \it{From \pwscf, using ultrasoft pseudopotentials~\cite{vanderbilt-prb90} and a - 4$\times$4$\times$4 k-point grid. Starting guess: five + 4$\times$4$\times$4 k-point grid. Starting guess: five atom-centred d orbitals, and two s orbitals centred on one of each of the two tetrahedral interstices.}} \item{Directory: {\tt examples/example4/}} @@ -426,7 +426,7 @@ \item{ {\tt copper.win} {\it The master input file}} \item{ {\tt copper.mmn} {\it The overlap matrices $\Mkb$}} \item{ {\tt copper.amn} {\it Projection $\Ak$ of the Bloch states onto a - set of trial localised orbitals}} + set of trial localised orbitals}} \item{ {\tt copper.eig} {\it The Bloch eigenvalues at each k-point}} \end{itemize} @@ -438,10 +438,10 @@ \begin{quote} wannier90.x copper \end{quote} } -Inspect the output file {\tt copper.wout}. +Inspect the output file {\tt copper.wout}. \item Plot the Fermi surface, it should look familiar! The Fermi - energy is at 12.2103\,eV. + energy is at 12.2103\,eV. \item Plot the interpolated bandstructure. A suitable path in k-space is \smallskip @@ -458,7 +458,7 @@ L 0.00 0.50 0.00 G 0.00 0.00 0.00 G 0.00 0.00 0.00 K 0.00 0.50 -0.50 - + end kpoint\_path \end{quote} } \item Plot the contribution of the interstitial WF to the @@ -479,7 +479,7 @@ Investigate the effect of the outer and inner energy window on the -interpolated bands. +interpolated bands. @@ -487,7 +487,7 @@ \begin{center} \includegraphics{cu} \caption{Bandstructure of copper showing the position of the outer - and inner energy windows.} + and inner energy windows.} \label{fig:cu-bnd} \end{center} \end{figure} @@ -500,9 +500,9 @@ The \pwscf\ plane-wave, density-functional theory code, which is available as part of the \QE\ distribution (\url{http://www.quantum-espresso.org}), is fully interfaced to \wannier\ via the {\tt pw2wannier90} post-processing code that is also available as part -of \QE. The latest version of {\tt pw2wannier90} is included as part of -the \wannier\ distribution. Please see the {\tt pwscf} directory for -instructions on how to incorporate it into \pwscf. +of \QE. The latest version of {\tt pw2wannier90} is included as part of +the \wannier\ distribution. Please see the {\tt pwscf} directory for +instructions on how to incorporate it into \pwscf. Note that both the {\tt PWSCF} executable {\tt pw.x} {\it and} {\tt pw2wannier90.x} can be run in parallel, which for large calculations @@ -527,9 +527,9 @@ \item{Input Files} \begin{itemize} \item{ {\tt diamond.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt diamond.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt diamond.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt diamond.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -543,12 +543,12 @@ {\tt pw.x < diamond.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt diamond.nnkp} file).\\ + into the {\tt diamond.nnkp} file).\\ {\tt wannier90.x -pp diamond} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections for the starting guess (written in the - {\tt diamond.mmn} and {\tt diamond.amn} files).\\ + {\tt diamond.mmn} and {\tt diamond.amn} files).\\ {\tt pw2wannier90.x < diamond.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ @@ -566,9 +566,9 @@ \item{Input Files} \begin{itemize} \item{ {\tt copper.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt copper.nscf} {\it The \pwscf\ input file to obtain Bloch states - on a uniform grid}} + on a uniform grid}} \item{ {\tt copper.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt copper.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -583,19 +583,19 @@ {\tt pw.x < copper.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt copper.nnkp} file).\\ + into the {\tt copper.nnkp} file).\\ {\tt wannier90.x -pp copper} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections for the starting guess (written in the - {\tt copper.mmn} and {\tt copper.amn} files).\\ + {\tt copper.mmn} and {\tt copper.amn} files).\\ {\tt pw2wannier90.x < copper.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ {\tt wannier90.x copper} \end{enumerate} -Inspect the output file {\tt copper.wout}. +Inspect the output file {\tt copper.wout}. \begin{enumerate} \item Use Wannier interpolation to obtain the Fermi surface of @@ -607,7 +607,7 @@ \begin{quote} restart = plot -fermi\_energy = [insert your value here] +fermi\_energy = [insert your value here] fermi\_surface\_plot = true \end{quote} } and re-run \wannier. The value of the Fermi energy can @@ -639,7 +639,7 @@ L 0.00 0.50 0.00 G 0.00 0.00 0.00 G 0.00 0.00 0.00 K 0.00 0.50 -0.50 - + end kpoint\_path \end{quote} } \end{enumerate} @@ -650,7 +650,7 @@ \subsection*{Further ideas} \pwscf\ bandstructure. Obtain MLWFs using a denser k-point grid. To plot the bandstructure you can use the \pwscf\ tool {\tt bands.x} or the small FORTRAN program available at \url{http://www.tcm.phy.cam.ac.uk/~jry20/bands.html}. \item Investigate the effects of the outer and inner energy windows on - the interpolated bands. + the interpolated bands. \item Instead of extracting a subspace of seven states, we could extract a nine dimensional space (i.e., with $s$, $p$ and $d$ character). Examine this case and compare the interpolated @@ -672,14 +672,14 @@ \subsection*{Further ideas} $\Gamma$-point sampling} \begin{itemize} \item{Outline: \it{Obtain MLWFs for the occupied states of molecular - silane. $\Gamma$-point sampling}} + silane. $\Gamma$-point sampling}} \item{Directory: {\tt examples/example7/}} \item{Input Files} \begin{itemize} \item{ {\tt silane.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt silane.nscf} {\it The \pwscf\ input file to obtain Bloch states - on a uniform grid}} + on a uniform grid}} \item{ {\tt silane.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt silane.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -693,12 +693,12 @@ \subsection*{Further ideas} {\tt pw.x < silane.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt silane.nnkp} file).\\ + into the {\tt silane.nnkp} file).\\ {\tt wannier90.x -pp silane} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections for the starting guess (written in the - {\tt silane.mmn} and {\tt silane.amn} files).\\ + {\tt silane.mmn} and {\tt silane.amn} files).\\ {\tt pw2wannier90.x < silane.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ @@ -719,8 +719,8 @@ \subsection*{Further ideas} \item{ {\tt iron.scf} {\it The \pwscf\ input file for the spin-polarized ground state calculation}} \item{ {\tt iron.nscf} {\it The \pwscf\ input file to obtain Bloch states - on a uniform grid}} -\item{ {\tt iron\_\{up,down\}.pw2wan} {\it Input files for {\tt pw2wannier90}}} + on a uniform grid}} +\item{ {\tt iron\_\{up,down\}.pw2wan} {\it Input files for {\tt pw2wannier90}}} \item{ {\tt iron\_\{up,down\}.win} {\it Input files for {\tt wannier90} and {\tt postw90}}} \end{itemize} @@ -784,7 +784,7 @@ \subsection*{Density of states} gnuplot> plot `iron\_up\_dos.dat' u (-\$2):(\$1-12.6256) w l,`iron\_dn\_dos.dat' u 2:(\$1-12.6256) w l -\end{quote} +\end{quote} } % Energies are referred to the Fermi level (12.6256~eV, from {\tt @@ -878,7 +878,7 @@ \subsection*{Orbital-projected DOS and exchange splitting} With projected WFs the total DOS can be separated into $s$, $p$ and $d$ contributions, in a similar way to the orbital decomposition of the energy bands in Example~4. - + In order to obtain the partial DOS projected onto the $p$-type WFs, add to the {\tt .win} files % @@ -889,7 +889,7 @@ \subsection*{Orbital-projected DOS and exchange splitting} } % and re-run {\tt postw90}. Plot the projected DOS for both up- and -down-spin bands. Repeat for the $s$ and $d$ projections. +down-spin bands. Repeat for the $s$ and $d$ projections. Projected WFs can also be used to quantify more precisely the exchange splitting between majority and minority states. Re-run {\tt wannier90} @@ -922,9 +922,9 @@ \subsection*{Orbital-projected DOS and exchange splitting} \item{Input Files} \begin{itemize} \item{ {\tt batio3.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt batio3.nscf} {\it The \pwscf\ input file to obtain Bloch states - on a uniform grid}} + on a uniform grid}} \item{ {\tt batio3.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt batio3.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -944,19 +944,19 @@ \subsection*{Orbital-projected DOS and exchange splitting} {\tt pw.x < BaTiO3.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt BaTiO3.nnkp} file).\\ + into the {\tt BaTiO3.nnkp} file).\\ {\tt wannier90.x -pp BaTiO3} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections for the starting guess (written in the - {\tt BaTiO3.mmn} and {\tt BaTiO3.amn} files).\\ + {\tt BaTiO3.mmn} and {\tt BaTiO3.amn} files).\\ {\tt pw2wannier90.x < BaTiO3.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ {\tt wannier90.x BaTiO3} \end{enumerate} -Inspect the output file {\tt BaTiO3.wout}. +Inspect the output file {\tt BaTiO3.wout}. Plot the second MLWF, as described in Section~1, by adding the following keywords to the input file {\tt BaTiO3.win} @@ -974,7 +974,7 @@ \subsection*{Orbital-projected DOS and exchange splitting} \end{quote} } We can now simulate the ferroelectric phase by displacing the Ti - atom. Change its position to + atom. Change its position to {\tt \begin{quote} Ti 0.505 0.5 0.5 @@ -990,7 +990,7 @@ \subsection*{Further ideas} MLWFs for the whole valence manifold? \item Following Ref.~\cite{marzari-arxiv98}, compute the Born effective charges from the - change in Wannier centres under an atomic displacement. + change in Wannier centres under an atomic displacement. \end{itemize} %\cleardoublepage @@ -1002,9 +1002,9 @@ \subsection*{Further ideas} \item{Input Files} \begin{itemize} \item{ {\tt graphite.scf} {\it The \pwscf\ input file for ground - state calculation}} + state calculation}} \item{ {\tt graphite.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt graphite.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt graphite.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -1018,12 +1018,12 @@ \subsection*{Further ideas} {\tt pw.x < graphite.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt graphite.nnkp} file).\\ + into the {\tt graphite.nnkp} file).\\ {\tt wannier90.x -pp graphite} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections for the starting guess (written in the - {\tt graphite.mmn} and {\tt graphite.amn} files).\\ + {\tt graphite.mmn} and {\tt graphite.amn} files).\\ {\tt pw2wannier90.x < graphite.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ @@ -1042,9 +1042,9 @@ \subsection*{Valence States} \item{Input Files} \begin{itemize} \item{ {\tt silicon.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt silicon.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt silicon.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt silicon.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -1056,7 +1056,7 @@ \subsection*{Valence States} {\tt pw.x < silicon.scf > scf.out} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point - grid. Note that we request the lower 4 (valence) bands\\ + grid. Note that we request the lower 4 (valence) bands\\ {\tt pw.x < silicon.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written @@ -1077,11 +1077,11 @@ \subsection*{Valence States} minimum value after just a few iterations. Note that the geometric centre of each MLWF lies at the centre of the Si-Si bond. Note also that the memory requirement for the minimisation of -the spread is very low as the MLWFs are defined -by just the 4$\times$4 unitary matrices $\Uk$. +the spread is very low as the MLWFs are defined +by just the 4$\times$4 unitary matrices $\Uk$. Plot the MLWFs by adding the following keywords to the input file {\tt - silicon.win} + silicon.win} {\tt \begin{quote} wannier\_plot = true @@ -1102,9 +1102,9 @@ \subsection*{Valence + Conduction States} \item{Input Files} \begin{itemize} \item{ {\tt silicon.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt silicon.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt silicon.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt silicon.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -1119,7 +1119,7 @@ \subsection*{Valence + Conduction States} \item Modify the input file and run \pwscf\ and \wannier.\\ Inspect the output file {\tt silicon.wout}. The minimisation of the spread occurs in a two-step procedure. First, we minimise $\Omega_{\rm - I}$ -- this is the extraction of the optimal subspace in the + I}$ -- this is the extraction of the optimal subspace in the disentanglement procedure. Then, we minimise $\Omega_{\rm O}+\Omega_{{\rm OD}}$. @@ -1141,7 +1141,7 @@ \subsection*{Valence + Conduction States} gnuplot> load `silicon\_band.gnu' \end{quote} } The k-point path for the bandstructure interpolation is set in the {\tt - kpoint\_path} block. Try plotting along different paths. + kpoint\_path} block. Try plotting along different paths. %\item Shift the conduction bands upwards in energy by % 0.65~eV. This {\it ad-hoc} ``scissors correction'' is applied to @@ -1189,7 +1189,7 @@ \subsection*{Valence States} \item{Input Files} \begin{itemize} \item{ {\tt benzene.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt benzene.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt benzene.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -1215,10 +1215,10 @@ \subsection*{Valence States} \end{enumerate} Inspect the output file {\tt benzene.wout}. The total spread converges -to its minimum value after just a few iterations. +to its minimum value after just a few iterations. Plot the MLWFs by adding the following keywords to the input file {\tt - benzene.win} + benzene.win} {\tt \begin{quote} restart = plot\\ @@ -1226,19 +1226,19 @@ \subsection*{Valence States} wannier\_plot\_format = cube\\ wannier\_plot\_list = 2-4 \end{quote} } -and re-running \wannier. Visualise them using, e.g., {\tt XCrySDen}. +and re-running \wannier. Visualise them using, e.g., {\tt XCrySDen}. \subsection*{Valence + Conduction States} \begin{itemize} \item{Outline: \it{Obtain MLWFs for the valence and low-lying - conduction states of benzene.}} + conduction states of benzene.}} \item{Input Files} \begin{itemize} \item{ {\tt benzene.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt benzene.nscf} {\it The \pwscf\ input file to obtain Bloch - states for the conduction states}} + states for the conduction states}} \item{ {\tt benzene.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt benzene.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -1246,7 +1246,7 @@ \subsection*{Valence + Conduction States} In order to form localised WF we use the disentanglement procedure. The position of the inner energy window is set to lie in the energy gap; the outer energy window is set to 4.0\,eV. Modify the -input file appropriately. +input file appropriately. \begin{enumerate} \item Run \pwscf\ and \wannier.\\ Inspect the output file {\tt benzene.wout}. The minimisation of the @@ -1262,7 +1262,7 @@ \subsection*{Valence + Conduction States} wannier\_plot\_format = cube\\ wannier\_plot\_list = 1,7,13 \end{quote} } -and re-running \wannier. Visualise them using, e.g., {\tt XCrySDen}. +and re-running \wannier. Visualise them using, e.g., {\tt XCrySDen}. \end{enumerate} %\cleardoublepage @@ -1279,7 +1279,7 @@ \subsection*{Valence + Conduction States} \item{ {\tt cnt55.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt cnt55.nscf} {\it The \pwscf\ input file to obtain Bloch - states for the conduction states}} + states for the conduction states}} \item{ {\tt cnt55.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt cnt55.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -1324,9 +1324,9 @@ \subsection*{Valence + Conduction States} cnt55\_band.agr} (since {\tt bands\_plot\_format = xmgr} in the input file). \item The quantum conductance and density of states are written to the -files {\tt cnt55\_qc.dat} and {\tt cnt55\_dos.dat}, respectively. -Note that this part of the calculation may take some time. You can -follow its progress by monitoring the output to these files. +files {\tt cnt55\_qc.dat} and {\tt cnt55\_dos.dat}, respectively. +Note that this part of the calculation may take some time. You can +follow its progress by monitoring the output to these files. Use a package such as {\tt gnuplot} or {\tt xmgrace} in order to visualise the data. You should get something that looks like Fig.~\ref{fig:cnt.tran}. \end{enumerate} @@ -1344,7 +1344,7 @@ \subsection*{Valence + Conduction States} \begin{center} \scalebox{0.8}{\includegraphics{cnt_tran}} \caption{Wannier interpolated bandstructure, quantum conductance and -density of states of (5,5) carbon nanotube. Note that the Fermi level has been shifted +density of states of (5,5) carbon nanotube. Note that the Fermi level has been shifted by 1.06eV with respect to Fig.~\ref{fig:cnt.win}.} \label{fig:cnt.tran} \end{center} @@ -1355,10 +1355,10 @@ \subsection*{Valence + Conduction States} \sectiontitle{14: Linear Sodium Chain -- Transport properties} \begin{itemize} - \item{Outline: \it{Compare the quantum conductance of a periodic + \item{Outline: \it{Compare the quantum conductance of a periodic linear chain of Sodium atoms with that of a defected chain}} \item{\begin{tabbing} - Directories: \= {\tt examples/example14/periodic}\\ + Directories: \= {\tt examples/example14/periodic}\\ \> {\tt examples/example14/defected} \end{tabbing}} \item{Input Files} @@ -1366,7 +1366,7 @@ \subsection*{Valence + Conduction States} \item{ {\tt Na\_chain.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt Na\_chain.nscf} {\it The \pwscf\ input file to obtain Bloch - states for the conduction states}} + states for the conduction states}} \item{ {\tt Na\_chain.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt Na\_chain.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -1396,10 +1396,10 @@ \subsection*{Valence + Conduction States} \end{quote} } The defected system uses a 13 atom supercell with the central atom -position altered to break symmetry. Setting {\tt transport\_mode = lcr} with tell +position altered to break symmetry. Setting {\tt transport\_mode = lcr} with tell \wannier\ to treat the system as an infinite system with the defect at its centre. -The supercell is chosen so that is conforms to the 2c2 geometry (see User Guide -for details). Each principal layer is 2 atoms long so that the conductor +The supercell is chosen so that is conforms to the 2c2 geometry (see User Guide +for details). Each principal layer is 2 atoms long so that the conductor region contains the defected atom plus a single atom on either side. The transport section of the input file contains these key differences: @@ -1418,8 +1418,8 @@ \subsection*{Valence + Conduction States} \begin{enumerate} \item Run \pwscf\ and \wannier\ for the periodic system. \item Run \pwscf\ and \wannier\ for the defected system. -\item The quantum conductance is written to the files {\tt periodic/Na\_chain\_qc.dat} -and \linebreak{\tt defected/Na\_chain\_dos.dat}, respectively. +\item The quantum conductance is written to the files {\tt periodic/Na\_chain\_qc.dat} +and \linebreak{\tt defected/Na\_chain\_dos.dat}, respectively. Compare the quantum conductance of the periodic (bulk) calculation with the defected (LCR) calculation. Your plot should look like Fig.~\ref{fig:Na_qc}. \end{enumerate} @@ -1437,7 +1437,7 @@ \subsection*{Valence + Conduction States} \sectiontitle{15: (5,0) Carbon Nanotube -- Transport properties} -\emph{Note that these systems require reasonably large-scale electronic +\emph{Note that these systems require reasonably large-scale electronic structure calculations.} \subsection*{Bulk Transport properties} @@ -1450,21 +1450,21 @@ \subsection*{Bulk Transport properties} \item{ {\tt cnt.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt cnt.nscf} {\it The \pwscf\ input file to obtain Bloch - states for the conduction states}} + states for the conduction states}} \item{ {\tt cnt.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt cnt.win} {\it The {\tt wannier90} input file}} \end{itemize} \end{itemize} -First we consider a single unit cell, with 10 k-points. With -{\tt transport\_mode = bulk} we compute the transport properties -of a pristine, infinite, periodic (5,0) carbon nanotube. Later, we will +First we consider a single unit cell, with 10 k-points. With +{\tt transport\_mode = bulk} we compute the transport properties +of a pristine, infinite, periodic (5,0) carbon nanotube. Later, we will compare the quantum conductance of this system with a defected nanotube. \begin{enumerate} -\item Run \pwscf\ and \wannier.\\ +\item Run \pwscf\ and \wannier.\\ \item The quantum conductance and density of states are written to the files {\tt cnt\_qc.dat} and {\tt cnt\_dos.dat}, respectively. \end{enumerate} @@ -1480,7 +1480,7 @@ \subsection*{LCR transport properties -- Defected nanotube} \item{ {\tt cnt+si.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt cnt+si.nscf} {\it The \pwscf\ input file to obtain Bloch - states for the conduction states}} + states for the conduction states}} \item{ {\tt cnt+si.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt cnt+si.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -1494,7 +1494,7 @@ \subsection*{LCR transport properties -- Defected nanotube} \begin{enumerate} \item Run \pwscf\ and \wannier. Again these are large calculations, progress can be monitored by viewing respective output files.\\ -\item The quantum conductance is written to {\tt cnt+si\_qc.dat}. +\item The quantum conductance is written to {\tt cnt+si\_qc.dat}. Compare the quantum conductance with the periodic (bulk) calculation. Your plot should look like Fig.~\ref{fig:cnt_qc}. @@ -1503,8 +1503,8 @@ \subsection*{LCR transport properties -- Defected nanotube} \begin{figure}[h] \begin{center} \scalebox{0.3}{\includegraphics{cnt_qc}} -\caption{Quantum conductance of infinite pristine nanotube (black) -compared to that of the infinite nanotube with the substitutional silicon +\caption{Quantum conductance of infinite pristine nanotube (black) +compared to that of the infinite nanotube with the substitutional silicon defect (red).} \label{fig:cnt_qc} \end{center} @@ -1512,11 +1512,11 @@ \subsection*{LCR transport properties -- Defected nanotube} \subsection*{Further ideas} \begin{itemize} -\item Set {\tt write\_hr = true} in the bulk case. Consider the magnitude of Hamiltonian - elements between Wannier functions in increasingly distant unit cells. Are two +\item Set {\tt write\_hr = true} in the bulk case. Consider the magnitude of Hamiltonian + elements between Wannier functions in increasingly distant unit cells. Are two unit cell principal layers really large enough, or are significant errors introduced? \item Does one unit cell either side of the defected unit cell shield the disorder - so that the leads are ideal? Does the quantum conductance change if these + so that the leads are ideal? Does the quantum conductance change if these `buffer' regions are increased? \end{itemize} @@ -1527,7 +1527,7 @@ \subsection*{Further ideas} \item{Outline: \it{Obtain MLWFs for the valence and low-lying conduction states of Si. Calculate the electrical conductivity, the Seebeck coefficient and the thermal conductivity in the constant - relaxation time approximation using the \bw\ module.}} + relaxation time approximation using the \bw\ module.}} \end{itemize} \subsection*{If you want to use Quantum ESPRESSO} \begin{itemize} @@ -1535,9 +1535,9 @@ \subsection*{If you want to use Quantum ESPRESSO} \item{Input Files} \begin{itemize} \item{ {\tt Si.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt Si.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt Si.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt Si.win} {\it The \wannier\ and \postw\ input file}}\ \end{itemize} @@ -1550,15 +1550,15 @@ \subsection*{If you do not want to use Quantum ESPRESSO} \item{ {\tt Si.win} {\it The \wannier\ and \postw\ input file}} \item{ {\tt Si.mmn} {\it The overlap matrices $\Mkb$}} \item{ {\tt Si.amn} {\it Projection $\Ak$ of the Bloch states onto a set - of trial localised orbitals}} + of trial localised orbitals}} \item{ {\tt Si.eig} {\it The Bloch eigenvalues at each k-point. For - interpolation only}} + interpolation only}} \end{itemize} \end{itemize} Note the first five steps in the following are the same of Example~11, and are needed only if you want to use the \texttt{PWscf} code of Quantum ESPRESSO. -Otherwise, if you have already run Example~11 with Quantum ESPRESSSO +Otherwise, if you have already run Example~11 with Quantum ESPRESSSO (in particular, the section ``\emph{Valence + Conduction States}'') you can start from those files and continue from point 6, after having added the \bw\ flags to the input file. @@ -1572,7 +1572,7 @@ \subsection*{If you do not want to use Quantum ESPRESSO} {\tt pw.x < Si.scf > scf.out} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point - grid. Details on the disentanglement procedure are discussed in Example~11.\\ + grid. Details on the disentanglement procedure are discussed in Example~11.\\ {\tt pw.x < Si.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written @@ -1594,10 +1594,10 @@ \subsection*{If you do not want to use Quantum ESPRESSO} \item Run \postw\ to calculate the transport coefficients.\\ {\tt postw90.x Si} (serial execution) \\ {\tt mpirun -np 8 postw90.x Si} (example of parallel execution with 8 -MPI processes) +MPI processes) \end{enumerate} -Inspect the output file {\tt Si.wpout}. It summarizes the main details of the calculation (more details can be obtained by setting a larger value of the \verb#iprint# flag). +Inspect the output file {\tt Si.wpout}. It summarizes the main details of the calculation (more details can be obtained by setting a larger value of the \verb#iprint# flag). Check if no warnings are issued. Note that if no special flags are passed to \bw, it assumes that the ab-initio calculation did not include magnetization effects, and thus it sets to 2 the number of electrons per state. @@ -1615,7 +1615,7 @@ \subsection*{If you do not want to use Quantum ESPRESSO} \subsection*{Further ideas} \begin{itemize} -\item Change the interpolation to a $60\times 60\times 60$ mesh and run again \postw\ to check if the results for the transport properties are converged. +\item Change the interpolation to a $60\times 60\times 60$ mesh and run again \postw\ to check if the results for the transport properties are converged. \item Change the {\tt Si.win} input file so that it calculates the transport coefficients for temperatures from 300 to 700~K, with steps of 200~K. Rerun \postw\ and verify that the increase in execution time is neglibile (in fact, most of the time is spent to interpolate the band structure on the $k$ mesh). @@ -1658,7 +1658,7 @@ \subsection*{Further ideas} \item{ {\tt Fe.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt Fe.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt Fe.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt Fe.win} {\it The {\tt wannier90} and {\tt postw90} input file}} @@ -1684,7 +1684,7 @@ \subsection*{Further ideas} {\tt pw.x < Fe.scf > scf.out} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point - grid\\ + grid\\ {\tt pw.x < Fe.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written @@ -1718,7 +1718,7 @@ \subsection*{Further ideas} expectation values.\\ {\tt postw90.x Fe} (serial execution) \\ {\tt mpirun -np 8 postw90.x Fe} (example of parallel execution with - 8 MPI processes) + 8 MPI processes) \end{enumerate} @@ -1730,7 +1730,7 @@ \subsection*{Further ideas} kpath\_task = bands -kpath\_bands\_colour = spin +kpath\_bands\_colour = spin kpath\_num\_points=500 \end{quote} } @@ -1754,7 +1754,7 @@ \subsection*{Further ideas} Next we plot the Fermi-surface contours on the (010) plane $k_y=0$, using the {\tt kslice} module. Set {\tt kpath = false} and uncomment -the following instructions in {\tt Fe.win}, +the following instructions in {\tt Fe.win}, % {\tt \begin{quote} @@ -1762,7 +1762,7 @@ \subsection*{Further ideas} kslice\_task = fermi\_lines -fermi\_energy = [insert your value here] +fermi\_energy = [insert your value here] kslice\_corner = 0.0 0.0 0.0 @@ -1787,8 +1787,8 @@ \subsection*{Further ideas} \end{quote} } % %(do not be concerned by the warning messages, they are caused by the -%fact that not all bands cross the Fermi energy) -or +%fact that not all bands cross the Fermi energy) +or % {\tt \begin{quote} @@ -1820,7 +1820,7 @@ \subsection*{Further ideas} kslice\_task = fermi\_lines -fermi\_energy = [insert your value here] +fermi\_energy = [insert your value here] kslice\_corner = 0.0 0.0 0.0 @@ -1908,7 +1908,7 @@ \subsection*{Further ideas} \item{ {\tt Fe.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt Fe.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt Fe.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt Fe.win} {\it The {\tt wannier90} and {\tt postw90} input file}} \end{itemize} @@ -1924,7 +1924,7 @@ \subsection*{Further ideas} {\tt pw.x < Fe.scf > scf.out} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point - grid\\ + grid\\ {\tt pw.x < Fe.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written @@ -1942,7 +1942,7 @@ \subsection*{Further ideas} \item Run \postw\ \\ {\tt postw90.x Fe} (serial execution)\\ {\tt mpirun -np 8 postw90.x Fe} (example of parallel execution with - 8 MPI processes) + 8 MPI processes) \end{enumerate} @@ -1954,7 +1954,7 @@ \subsection*{Berry curvature plots} Berry curvature (in bohr$^2$) along high-symmetry lines in $k$-space. {\tt \begin{quote} -fermi\_energy = [insert your value here] +fermi\_energy = [insert your value here] berry\_curv\_unit = bohr2 @@ -1967,19 +1967,19 @@ \subsection*{Berry curvature plots} kpath\_num\_points = 1000 \end{quote} } -%The path specification in {\tt Fe.win} is the same as in Example~17, and - +%The path specification in {\tt Fe.win} is the same as in Example~17, and + After executing {\tt postw90}, plot the Berry curvature component $\Omega_z({\bf k})=\Omega_{xy}({\bf k})$ along the magnetization -direction using the script generated at runtime, +direction using the script generated at runtime, % {\tt \begin{quote} myshell> python Fe-bands+curv\_z.py \end{quote} } -and compare with Fig.~2 of Ref.~\cite{yao-prl04}. +and compare with Fig.~2 of Ref.~\cite{yao-prl04}. In Example~17 we plotted the Fermi lines on the (010) plane $k_y=0$. To combine them with a heatmap plot of (minus) the Berry curvature set @@ -2023,7 +2023,7 @@ \subsection*{Anomalous Hall conductivity} \begin{quote} berry = true -berry\_task = ahc +berry\_task = ahc berry\_kmesh = 25 25 25 @@ -2046,13 +2046,13 @@ \subsection*{Anomalous Hall conductivity} mesh around spikes in the Berry curvature, by adding to {\tt Fe.win} the lines \smallskip {\tt \begin{quote} - berry\_curv\_adpt\_kmesh = 5 - + berry\_curv\_adpt\_kmesh = 5 + berry\_curv\_adpt\_kmesh\_thresh = 100.0 \end{quote} } \end{itemize} - + This adds a $5\times 5\times 5$ fine mesh around those points where $\vert{\bm \Omega}({\bf k})\vert$ exceeds 100~bohr$^2$. The percentage of points triggering adaptive refinement is reported in @@ -2098,7 +2098,7 @@ \subsection*{Optical conductivity} imaginary part which describes magnetic circular dichoism (MCD). To compute the complex optical conductivity for $\hbar\omega$ -up to 7~eV, replace +up to 7~eV, replace {\tt \begin{quote} berry\_task = ahc @@ -2205,7 +2205,7 @@ \subsection*{Further ideas} \item{ {\tt Fe.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt Fe.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt Fe.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt Fe.win} {\it The {\tt wannier90} and {\tt postw90} input file}} @@ -2222,7 +2222,7 @@ \subsection*{Further ideas} {\tt pw.x < Fe.scf > scf.out} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point - grid\\ + grid\\ {\tt pw.x < Fe.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written @@ -2256,7 +2256,7 @@ \subsection*{Further ideas} \item Run \postw\ to compute the orbital magnetization.\\ {\tt postw90.x Fe} (serial execution)\\ {\tt mpirun -np 8 postw90.x Fe} (example of parallel execution with - 8 MPI processes) + 8 MPI processes) \end{enumerate} @@ -2284,7 +2284,7 @@ \subsection*{Further ideas} %\footnote{Alternatively, the %spin magnetization can be computed by {\tt postw90}. This requires adding the %instruction {\tt spin\_moment = T} to {\tt Fe.win}, assuming that {\tt pw2wannier90} -%was executed with {\tt write\_spn = .true.} in {\tt Fe.pw2wan}.} +%was executed with {\tt write\_spn = .true.} in {\tt Fe.pw2wan}.} %Both point along $\hat{\bf % z}$, but the orbital contribution is much smaller (it is strongly %quenched by the crystal field). @@ -2303,7 +2303,7 @@ \subsection*{Further ideas} {\tt \begin{quote} myshell> python Fe-bands+morb\_z.py -\end{quote} } +\end{quote} } % Compare with Fig.~2 of Ref.~\cite{lopez-prb12}, bearing in mind the factor of $-1/2$ difference in the definition of ${\bf M}^{\rm @@ -2311,14 +2311,14 @@ \subsection*{Further ideas} To plot $M_z^{\rm orb}({\bf k})$ together with the Fermi contours on the (010) BZ plane set {\tt kpath = false}, uncomment in {\tt - Fe.win} the block of instructions containing + Fe.win} the block of instructions containing {\tt \begin{quote} kslice = true kslice\_task = morb+fermi\_lines \end{quote} -} +} re-run {\tt postw90}, and issue {\tt \begin{quote} @@ -2340,9 +2340,9 @@ \subsection*{LaVO$_3$} \item{Input Files} \begin{itemize} \item{ {\tt LaVO3.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt LaVO3.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt LaV03.pw2wan} {\it Input file for {\tt pw2wannier90}}} \item{ {\tt LaVO3.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -2354,7 +2354,7 @@ \subsection*{LaVO$_3$} {\tt pw.x < LaVO3.scf > scf.out} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point - grid.\\ + grid.\\ {\tt pw.x < LaVO3.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written @@ -2383,13 +2383,13 @@ \subsection*{LaVO$_3$} obtained using Quantum ESPRESSO. You should get something similar to Fig.~\ref{fig:lavo3}. %% Notice how the $t_{2g}$-bands are entangled with other bands at $A$ and the Wannier-interpolated band structure deviates from the Bloch bands only in a small region around that $k$-point. -It is important to keep in mind that all symmetry equivalent $k$-points within the first Brillouin zone must be written explicitly in the list of sphere centers. +It is important to keep in mind that all symmetry equivalent $k$-points within the first Brillouin zone must be written explicitly in the list of sphere centers. For instance, the $A$ point in the simple tetragonal lattice of this example is non-degenerate, while the $X$ point has degeneracy two, hence one must specify both $(1/2,0,0)$ and $(0,1/2,0)$ (see the SrMnO$_3$ example here below). \begin{figure}[h] \begin{center} \includegraphics[width=10cm]{LaVO3} -\caption{Band structure of epitaxially-strained (tetragonal) LaVO$_3$. Black: Bloch bands; red circles: Wannier-interpolated band structure. The disentanglement was performed only for $k$-points within a sphere of radius 0.2 \AA$^{-1}$ centered in $A$.} +\caption{Band structure of epitaxially-strained (tetragonal) LaVO$_3$. Black: Bloch bands; red circles: Wannier-interpolated band structure. The disentanglement was performed only for $k$-points within a sphere of radius 0.2 \AA$^{-1}$ centered in $A$.} \label{fig:lavo3} \end{center} \end{figure} @@ -2397,11 +2397,11 @@ \subsection*{LaVO$_3$} \subsection*{Further ideas} \begin{itemize} -%\item Try to disentangle the Wannier functions without disentanglement, and with standard disentanglement without using the spheres. You will notice that without disentanglement Wannier functions will not converge. With standard disentanglement (without spheres), also bands away from the A point in $k-$space are perturbed, even in regions of $k-$space where there is no entanglement. +%\item Try to disentangle the Wannier functions without disentanglement, and with standard disentanglement without using the spheres. You will notice that without disentanglement Wannier functions will not converge. With standard disentanglement (without spheres), also bands away from the A point in $k-$space are perturbed, even in regions of $k-$space where there is no entanglement. \item Try to obtain the Wannier functions using the standard disentanglement procedure (without spheres, \verb+dis_spheres_num = 0+). You will notice that the Wannier-interpolated band structure now shows deviations also in regions of $k$-space far away from $A$, where disentanglement is actually not necessary. If you disable the disentanglement completely, instead, the Wannierisation procedure does not converge. \item In order to illustrate all possible cases, it is instructive to apply this method to SrMnO$_3$, where the $t_{2g}$ bands are entangled with the above-lying $e_g$ bands, and also with the deeper O-$2p$ states. - In the SrMnO$_3$ subfolder, you can find input files for building three different sets of Wannier functions: only $t_{2g}$ states, only $e_g$ states, or all V-$3d$-derived states ($t_{2g} + e_g$). In each case one needs to specify different disentanglement spheres, according to which region(s) in $k$-space show entanglement of the targeted bands. + In the SrMnO$_3$ subfolder, you can find input files for building three different sets of Wannier functions: only $t_{2g}$ states, only $e_g$ states, or all V-$3d$-derived states ($t_{2g} + e_g$). In each case one needs to specify different disentanglement spheres, according to which region(s) in $k$-space show entanglement of the targeted bands. Also the index \verb+dis_sphere_first_wan+ needs to be adapted to the new disentanglement window, which here contains also states below the lowest-lying Wannier function (at variance with the LaVO$_3$ case). \end{itemize} @@ -2412,20 +2412,20 @@ \subsection*{Further ideas} Note: This example requires a recent version of the {\tt pw2wannier90} interface. \begin{itemize} -\item{Outline: \it{Obtain symmetry-adapted Wannier functions out of four valence bands of GaAs. +\item{Outline: \it{Obtain symmetry-adapted Wannier functions out of four valence bands of GaAs. For the theoretical background of the symmetry-adapted Wannier functions, see R. Sakuma, Phys. Rev. B {\bf 87}, 235109 (2013).}} \item{Directory: {\tt examples/example21/atom\_centered\_As\_sp/} \\ \phantom{Directory: }{\tt examples/example21/atom\_centered\_Ga\_p/} \\ \phantom{Directory: }{\tt examples/example21/atom\_centered\_Ga\_s/} \\ \phantom{Directory: }{\tt examples/example21/atom\_centered\_Ga\_sp/} \\ -\phantom{Directory: }{\tt examples/example21/bond\_centered/} +\phantom{Directory: }{\tt examples/example21/bond\_centered/} } \item{Input Files} \begin{itemize} \item{ {\tt GaAs.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt GaAs.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt GaAs.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt GaAs.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -2439,21 +2439,21 @@ \subsection*{Further ideas} {\tt pw.x < GaAs.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt GaAs.nnkp} file).\\ + into the {\tt GaAs.nnkp} file).\\ {\tt wannier90.x -pp GaAs} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states, the projections for the starting guess, and the symmetry information needed for symmetry-adapted mode (written in the - {\tt GaAs.mmn}, {\tt GaAs.amn}, and {\tt GaAs.dmn} files, respectively).\\ + {\tt GaAs.mmn}, {\tt GaAs.amn}, and {\tt GaAs.dmn} files, respectively).\\ {\tt pw2wannier90.x < GaAs.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ {\tt wannier90.x GaAs} \end{enumerate} -Each directory creates different kind of symmetry-adapted Wannier function. -See more detail in {\tt examples/example21/README}. -%Compare the results with those of Sec. III.A in R. Sakuma, Phys. Rev. B {\bf 87}, 235109 (2013). +Each directory creates different kind of symmetry-adapted Wannier function. +See more detail in {\tt examples/example21/README}. +%Compare the results with those of Sec. III.A in R. Sakuma, Phys. Rev. B {\bf 87}, 235109 (2013). %\cleardoublepage @@ -2467,16 +2467,16 @@ \subsection*{Further ideas} For the theoretical background of the symmetry-adapted Wannier functions, see R. Sakuma, Phys. Rev. B {\bf 87}, 235109 (2013).}} \item{Directory: {\tt examples/example22/s\_at\_0.00/} \\ \phantom{Directory: }{\tt examples/example22/s\_at\_0.25/} \\ -\phantom{Directory: }{\tt examples/example22/s\_at\_0.50/} +\phantom{Directory: }{\tt examples/example22/s\_at\_0.50/} } \item{Input Files} \begin{itemize} \item{ {\tt Cu.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt Cu.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt Cu.pw2wan} {\it The input file for {\tt pw2wannier90}}} -\item{ {\tt Cu.sym} {\it Used only in {\tt examples/example22/s\_at\_0.25/}. {\tt pw2wannier90} reads this file when {\tt ``read\_sym = .true.''} in {\tt Cu.pw2wan}. By default, {\tt ``read\_sym = .false.'' and {\tt Cu.sym} is the output of {\tt pw2wannier90}}, in which the symmetry operations employed in the calculation are written for reference. } } +\item{ {\tt Cu.sym} {\it Used only in {\tt examples/example22/s\_at\_0.25/}. {\tt pw2wannier90} reads this file when {\tt ``read\_sym = .true.''} in {\tt Cu.pw2wan}. By default, {\tt ``read\_sym = .false.'' and {\tt Cu.sym} is the output of {\tt pw2wannier90}}, in which the symmetry operations employed in the calculation are written for reference. } } \item{ {\tt Cu.win} {\it The {\tt wannier90} input file}} \end{itemize} \end{itemize} @@ -2489,21 +2489,21 @@ \subsection*{Further ideas} {\tt pw.x < Cu.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt Cu.nnkp} file).\\ + into the {\tt Cu.nnkp} file).\\ {\tt wannier90.x -pp Cu} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states, the projections for the starting guess, and the symmetry information needed for symmetry-adapted mode (written in the - {\tt Cu.mmn}, {\tt Cu.amn}, and {\tt Cu.dmn} files, respectively).\\ + {\tt Cu.mmn}, {\tt Cu.amn}, and {\tt Cu.dmn} files, respectively).\\ {\tt pw2wannier90.x < Cu.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ {\tt wannier90.x Cu} \end{enumerate} -Each directory creates $s$-like symmetry-adapted Wannier function centered at different position on top of atomic centered $d$-like Wannier functions. -See more detail in {\tt examples/example22/README}. -%Compare the results with those of Sec. III.B in R. Sakuma, Phys. Rev. B {\bf 87}, 235109 (2013). +Each directory creates $s$-like symmetry-adapted Wannier function centered at different position on top of atomic centered $d$-like Wannier functions. +See more detail in {\tt examples/example22/README}. +%Compare the results with those of Sec. III.B in R. Sakuma, Phys. Rev. B {\bf 87}, 235109 (2013). \sectiontitle{23: Silicon -- $G_0W_0$ bands structure interpolation} @@ -2516,11 +2516,11 @@ \subsection*{Further ideas} \item{Input Files} \begin{itemize} \item{ {\tt silicon.scf} {\it The \pwscf\ input file for the ground state - calculation}} + calculation}} \item{ {\tt silicon.nscf } {\it The \pwscf\ input file to obtain Bloch states on a uniform grid}} \item{ {\tt silicon.gw.nscf } {\it The \pwscf\ input file to obtain Bloch - states on a reduced grid with many empty bands}} + states on a reduced grid with many empty bands}} \item{ {\tt silicon.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt silicon.win} {\it The {\tt wannier90} input file}} \item{ {\tt silicon.gw.win} {\it The {\tt wannier90} input file} (for the $G_0W_0$ step)} @@ -2538,10 +2538,10 @@ \subsection*{Further ideas} \item Use the {\tt k\_mapper.py} utility to find the indexes of a 4x4x4 uniform grid into the 8x8x8 reduced grid \\ {\tt ./k\_mapper.py 4 4 4 "../examples/example23/WORK/nscf.gw.out"}\\ Use the output to complete the {\tt yambo.in} input file (you also need to specify the on how many bands you want to compute the QP corrections, here you can use all the bands from 1 to 14). Then, you should have obtained something like:\\ - {\tt + {\tt 1| 1| 1|14| \\ -3| 3| 1|14| \\ -5| 5| 1|14| \\ +3| 3| 1|14| \\ +5| 5| 1|14| \\ 13| 13| 1|14| \\ ...\tt} \item Enter the {\tt si.save} directory and run {\tt p2y}. A {\tt SAVE} folder is created, you can move it up in the {\tt /WORK/} directory.\\ @@ -2553,12 +2553,12 @@ \subsection*{Further ideas} {\tt pw.x < silicon.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt silicon.nnkp} file).\\ + into the {\tt silicon.nnkp} file).\\ {\tt wannier90.x -pp silicon} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states, the projections for the starting guess (written in the - {\tt silicon.mmn} and {\tt silicon.amn} respectively).\\ + {\tt silicon.mmn} and {\tt silicon.amn} respectively).\\ {\tt pw2wannier90.x < silicon.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ @@ -2587,7 +2587,7 @@ \subsection*{Further ideas} \item{ {\tt Te.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt Te.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt Te.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt Te.win} {\it The {\tt wannier90} input file}} @@ -2603,7 +2603,7 @@ \subsection*{Further ideas} {\tt pw.x < Te.scf > scf.out} \item Run \pwscf\ to obtain the Bloch states on a uniform {\tt 3x3x4} k-point - grid\\ + grid\\ {\tt pw.x < Te.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written @@ -2660,8 +2660,8 @@ \subsection*{Further ideas} 8 MPI processes) \\ -The integration in the $k$-space is limited to a small area around the H point. Thus it is valid only for Fermi levels near the band gap. -And one needs to multiply the results by 2, to account for the H' point. To integrate over the entire Brillouin zone, one needs to remove the +The integration in the $k$-space is limited to a small area around the H point. Thus it is valid only for Fermi levels near the band gap. +And one needs to multiply the results by 2, to account for the H' point. To integrate over the entire Brillouin zone, one needs to remove the {\tt gyrotropic\_box\_$\ldots$} parameters \item Now change the above lines to \\ {\tt @@ -2732,8 +2732,8 @@ \subsection*{Further ideas} \item Run {\tt pw2wannier90} to compute: \begin{itemize} -\item[--] The overlaps $\langle u_{n\bf{k}}|u_{n\bf{k+b}}\rangle$ between spinor -Bloch states (written in the \verb|GaAs.mmn| file) +\item[--] The overlaps $\langle u_{n\bf{k}}|u_{n\bf{k+b}}\rangle$ between spinor +Bloch states (written in the \verb|GaAs.mmn| file) \item[--] The projections for the starting guess (written in the \verb|GaAs.amn| file) \end{itemize} @@ -2761,18 +2761,18 @@ \subsection*{Further ideas} \subsection*{Shift current $\sigma^{abc}$} -The shift current tensor of GaAs has only one independent component that is finite, namely $\sigma^{xyz}$. +The shift current tensor of GaAs has only one independent component that is finite, namely $\sigma^{xyz}$. For its computation, set \begin{verbatim} berry = true berry_task = sc \end{verbatim} -Like the linear optical conductivity, the shift current is a frequency-dependent quantity. -The frequency window and step is controlled by \verb|kubo_freq_min|, \verb|kubo_freq_max| and -\verb|kubo_freq_step|, as explained in the users guide. +Like the linear optical conductivity, the shift current is a frequency-dependent quantity. +The frequency window and step is controlled by \verb|kubo_freq_min|, \verb|kubo_freq_max| and +\verb|kubo_freq_step|, as explained in the users guide. The shift current requires an integral over the Brillouin zone. The interpolated k-mesh is controlled by \verb|berry_kmesh|, -which has been set to +which has been set to \begin{verbatim} berry_kmesh = 100 100 100 \end{verbatim} @@ -2781,31 +2781,31 @@ \subsection*{Shift current $\sigma^{abc}$} fermi_energy = [insert your value here] \end{verbatim} -Due to the sum over intermediate states involved in the calculation of the shift current, +Due to the sum over intermediate states involved in the calculation of the shift current, one needs to consider a small broadening parameter to avoid numerical problems due to possible degeneracies (see parameter $\eta$ in Eq. (36) of Ref. \cite{ibanez-azpiroz_ab_2018} and related discussion). -This parameter is controlled by \verb|sc_eta|. It is normally found that values between 0.01 eV and 0.1 eV +This parameter is controlled by \verb|sc_eta|. It is normally found that values between 0.01 eV and 0.1 eV yield an stable spectrum. The default value is set to $0.04$ eV. -Finally, \verb|sc_phase_conv| controls the phase convention used for the Bloch sums. +Finally, \verb|sc_phase_conv| controls the phase convention used for the Bloch sums. \verb|sc_phase_conv=1| uses the so-called tight-binding convention, whereby the Wannier centres are included into the phase, while \verb|sc_phase_conv=2| leaves the Wannier centres out of the phase. -These two possible conventions are explained in Ref. \cite{pythtb}. +These two possible conventions are explained in Ref. \cite{pythtb}. Note that the overall shift-current spectrum does not depend on the chosen convention, but the individual terms that compose it do. -On output, the program generates a set of 18 files named \verb|SEED-sc_***.dat|, +On output, the program generates a set of 18 files named \verb|SEED-sc_***.dat|, which correspond to the different tensor components of the shift current -(note that the 9 remaining components until totaling $3\times3\times3=27$ -can be obtained from the 18 outputed by taking into account that $\sigma^{abc}$ is +(note that the 9 remaining components until totaling $3\times3\times3=27$ +can be obtained from the 18 outputed by taking into account that $\sigma^{abc}$ is symmetric under $b\leftrightarrow c$ index exchange). -For plotting the only finite shift-current component of GaAs $\sigma^{xyz}$ (units of A/V$^{2}$) as in the upper +For plotting the only finite shift-current component of GaAs $\sigma^{xyz}$ (units of A/V$^{2}$) as in the upper panel of Fig. 3 in Ref. \cite{ibanez-azpiroz_ab_2018}, \begin{verbatim} myshell> gnuplot gnuplot> plot 'GaAs-sc_xyz.dat' u 1:2 w l -\end{verbatim} +\end{verbatim} \sectiontitle{26: Gallium Arsenide -- Selective localization and constrained centres} @@ -2849,8 +2849,8 @@ \subsection*{Shift current $\sigma^{abc}$} \item Run {\tt pw2wannier90} to compute: \begin{itemize} -\item[--] The overlaps $\langle u_{n\bf{k}}|u_{n\bf{k+b}}\rangle$ between -Bloch states (written in the \verb|GaAs.mmn| file) +\item[--] The overlaps $\langle u_{n\bf{k}}|u_{n\bf{k+b}}\rangle$ between +Bloch states (written in the \verb|GaAs.mmn| file) \item[--] The projections for the starting guess (written in the \verb|GaAs.amn| file) \end{itemize} @@ -2861,8 +2861,8 @@ \subsection*{Shift current $\sigma^{abc}$} \item Inspect the {\tt .win} file. \begin{itemize} -\item[--] Make sure you understand the new keywords corresponding to the selective localisation algorithm. -\item[--] Run {\tt wannier90} to compute the SLWFs, in this case using one objective Wannier function. +\item[--] Make sure you understand the new keywords corresponding to the selective localisation algorithm. +\item[--] Run {\tt wannier90} to compute the SLWFs, in this case using one objective Wannier function. \end{itemize} @@ -2871,15 +2871,15 @@ \subsection*{Shift current $\sigma^{abc}$} \end{enumerate} -To constrain the centre of the SLWF you need to add \mbox{{\tt slwf\_constrain = true}} and \\ -\mbox{{\tt slwf\_lambda = 1}} to the input file and uncomment the \mbox{{\tt slwf\_centres}} block. This will add a penalty functional to the total spread, which will try to constrain the centre of the SLWF to be on the As atom (as explained in Ref.~\cite{Marianetti}, particularly from Eq.~24 to Eq.~35). +To constrain the centre of the SLWF you need to add \mbox{{\tt slwf\_constrain = true}} and \\ +\mbox{{\tt slwf\_lambda = 1}} to the input file and uncomment the \mbox{{\tt slwf\_centres}} block. This will add a penalty functional to the total spread, which will try to constrain the centre of the SLWF to be on the As atom (as explained in Ref.~\cite{Marianetti}, particularly from Eq.~24 to Eq.~35). -Look at the value of the penalty functional, is this what you would expect at convergence? -Does the chosen value of the Lagrange multiplier {\tt slwf\_lambda} give a SLWF function centred on the As atom? +Look at the value of the penalty functional, is this what you would expect at convergence? +Does the chosen value of the Lagrange multiplier {\tt slwf\_lambda} give a SLWF function centred on the As atom? -Alternatively, you can modify the {\tt slwf\_centres} block to constrain the centre of the SLWF to be on the Ga atom. +Alternatively, you can modify the {\tt slwf\_centres} block to constrain the centre of the SLWF to be on the Ga atom. Do you need a different value of {\tt slwf\_lambda} in this case to converge? -Take a look at the result in Vesta and explain what you see. Do these functions transform like the identity under the action of the $T_d$ group? +Take a look at the result in Vesta and explain what you see. Do these functions transform like the identity under the action of the $T_d$ group? \end{itemize} @@ -2891,11 +2891,11 @@ \subsection*{Shift current $\sigma^{abc}$} \begin{itemize} \item{Outline: \it{For bulk crystalline Silicon, generate the $A_{mn}$ matrices via the selected columns of density matrix (SCDM) algorithm and the corresponding MLWFs for 1) Valence bands 2) Valence bands and 4 low-lying conduction bands 3) Conduction bands only. To better understand the input files and the results of these calculations, it is crucial that the Reader has familiarized with the concepts and methods explained in Ref.~\cite{LinLin-ArXiv2017}. More info on the keywords related to the SCDM method may be found in the user\_guide.}} \item{Directory: {\tt examples/example27/}} -\item{Input Files: {\tt input\_files}, and in the three subfolders {\tt isolated, erfc} and {\tt gaussian}. +\item{Input Files: {\tt input\_files}, and in the three subfolders {\tt isolated, erfc} and {\tt gaussian}. The {\tt input\_files} folder contains:} \begin{itemize} \item{ {\tt si.scf} {\it The \pwscf\ input file for the ground state - calculation}} + calculation}} \item{ {\tt si\_4bands.nscf } {\it The \pwscf\ input file to obtain Bloch states on a uniform grid for 4 bands.}} \item{ {\tt si\_12bands.nscf } {\it The \pwscf\ input file to obtain Bloch @@ -2914,17 +2914,17 @@ \subsection*{Shift current $\sigma^{abc}$} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point grid of 4x4x4 for 4 bands. \\ {\tt pw.x < si\_4bands.nscf > nscf.out} - + \item Inspect the {\tt si.win} input file and make sure that the {\tt auto\_projections} flag is set to {\tt .true.}. Also, make sure that no projections block is present. \item Run \wannier\ to generate a list of the required overlaps and also info on the SCDM method (written - into the {\tt si.nnkp} file).\\ + into the {\tt si.nnkp} file).\\ {\tt wannier90.x -pp si} \item Inspect the {\tt si.nnkp} file and make sure you find the {\tt auto\_projections} block and that no projections have been written in the {\tt projections} block. \item Inspect the {\tt .pw2wan} input file. You will find two new keywords, i.e. {\tt scdm\_proj} and {\tt scdm\_entanglement}. The former, will instruct {\tt pw2wannier90.x} to use the SCDM method when generating the $A_{mn}$ matrix. The latter, defines which formula to adopt for the function $f(\varepsilon_{n\mathbf{k}})$ (see \cite{LinLin-ArXiv2017} and point below). \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections via the SCDM method (written in the - {\tt si.mmn} and {\tt si.amn} respectively).\\ + {\tt si.mmn} and {\tt si.amn} respectively).\\ {\tt pw2wannier90.x < si.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ @@ -2941,22 +2941,22 @@ \subsection*{Shift current $\sigma^{abc}$} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point grid of 4x4x4 for 12 bands this time. \\ {\tt pw.x < si\_12bands.nscf > nscf.out} - + \item Inspect the {\tt si.win} input file and make sure that the {\tt auto\_projections} flag is set to {\tt .true.}. Also, make sure that no projection block is present. \item Run \wannier\ to generate a list of the required overlaps and also info on the SCDM method (written - into the {\tt si.nnkp} file).\\ + into the {\tt si.nnkp} file).\\ {\tt wannier90.x -pp si} \item Inspect the {\tt si.nnkp} file and make sure you find the {\tt auto\_projections} block and that no projections have been written in the {\tt projections} block. \item Inspect the {\tt .pw2wan} input file. You will find other two new keywords, i.e. {\tt scdm\_mu} and {\tt scdm\_sigma}. These are the values in eV of $\mu$ and $\sigma$ in $f(\varepsilon_{n,\mathbf{k}})$, respectively. \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections via the SCDM method (written in the - {\tt si.mmn} and {\tt si.amn} respectively).\\ + {\tt si.mmn} and {\tt si.amn} respectively).\\ {\tt pw2wannier90.x < si.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ {\tt wannier90.x si}\\ - At this point, you should have obtained 8 localized Wannier functions and the interpolated valence and conduction bands for Silicon. Again, compare the results for the geometric centres and the individual spreads with the ones from Example11. Is the final value of total spread bigger or smaller than the one from Example11? Look at the WFs with Vesta. Can you explain what you see? Where do the major lobes of the $sp3$-like WFs point in this case? + At this point, you should have obtained 8 localized Wannier functions and the interpolated valence and conduction bands for Silicon. Again, compare the results for the geometric centres and the individual spreads with the ones from Example11. Is the final value of total spread bigger or smaller than the one from Example11? Look at the WFs with Vesta. Can you explain what you see? Where do the major lobes of the $sp3$-like WFs point in this case? \end{enumerate} \item[3]{Conduction bands only: In this case we will compute 4 localized WFs corresponding to the 4 low-lying conduction bands only. As for the previous point, we need to define a modified density matrix\cite{LinLin-ArXiv2017}. Since we are only interested in a subset of the conduction states, within a bounded energy region, a good choice for $f(\varepsilon_{n,\mathbf{k}})$ is: $$f(\varepsilon_{n,\mathbf{k}}) = \exp\left(-\frac{(\varepsilon_{n,\mathbf{k}} - \mu)^2}{\sigma^2}\right).$$} \begin{enumerate} @@ -2966,21 +2966,21 @@ \subsection*{Shift current $\sigma^{abc}$} \item Run \pwscf\ to obtain the Bloch states on a uniform k-point grid of 4x4x4 for 12 bands this time. \\ {\tt pw.x < si\_12bands.nscf > nscf.out} - + \item Inspect the {\tt si.win} input file and make sure that the {\tt auto\_projections} flag is set to {\tt .true.}. Also, make sure that no projections block is present. \item Run \wannier\ to generate a list of the required overlaps and also info on the SCDM method (written - into the {\tt si.nnkp} file).\\ + into the {\tt si.nnkp} file).\\ {\tt wannier90.x -pp si} \item Inspect the {\tt si.nnkp} file and make sure you find the {\tt auto\_projections} block and that no projections have been written in the {\tt projections} block. \item Run {\tt pw2wannier90} to compute the overlap between Bloch states, the projections for the starting guess via the SCDM method (written in the - {\tt si.mmn} and {\tt si.amn} respectively).\\ + {\tt si.mmn} and {\tt si.amn} respectively).\\ {\tt pw2wannier90.x < si.pw2wan > pw2wan.out} \item Run \wannier\ to compute the MLWFs.\\ {\tt wannier90.x si}\\ - At this point, you should have obtained 4 localized Wannier functions and the interpolated conduction bands for Silicon. From chemical intuition, we would expect these functions to be similar to anti-bonding orbitals of molecules with tetrahedral symmetry. Plot the WFs and check if this is confirmed. + At this point, you should have obtained 4 localized Wannier functions and the interpolated conduction bands for Silicon. From chemical intuition, we would expect these functions to be similar to anti-bonding orbitals of molecules with tetrahedral symmetry. Plot the WFs and check if this is confirmed. \end{enumerate} \end{itemize} @@ -2992,9 +2992,9 @@ \subsection*{Shift current $\sigma^{abc}$} \item{Input Files} \begin{itemize} \item{ {\tt diamond.scf} {\it The \pwscf\ input file for ground state - calculation}} + calculation}} \item{ {\tt diamond.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt diamond.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt diamond.win} {\it The {\tt wannier90} input file}} \end{itemize} @@ -3008,16 +3008,16 @@ \subsection*{Shift current $\sigma^{abc}$} {\tt pw.x < diamond.nscf > nscf.out} \item Run \wannier\ to generate a list of the required overlaps (written - into the {\tt diamond.nnkp} file).\\ + into the {\tt diamond.nnkp} file).\\ {\tt wannier90.x -pp diamond} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections for the starting guess (written in the - {\tt diamond.mmn} and {\tt diamond.amn} files).\\ + {\tt diamond.mmn} and {\tt diamond.amn} files).\\ {\tt pw2wannier90.x < diamond.pw2wan > pw2wan.out} -\item When the lattice vectors are non-orthogonal, not all the visualisation programs are capable to plot volumetric data in the Gaussian cube format. -One program that can read volumetric data for these systems is VESTA. +\item When the lattice vectors are non-orthogonal, not all the visualisation programs are capable to plot volumetric data in the Gaussian cube format. +One program that can read volumetric data for these systems is VESTA. To instruct \wannier\ to output the MLWFs data in Gaussian cube format you need to add the following lines to the {\tt .win} file \begin{verbatim} wannier_plot = .true. @@ -3046,11 +3046,11 @@ \subsection*{Shift current $\sigma^{abc}$} \sectiontitle{29: Platinum -- Spin Hall conductivity} \begin{itemize} - \item{Outline: {\it Calculate spin Hall conductivity (SHC) and - plot Berry curvature-like term - of fcc Pt considering spin-orbit coupling. - To gain a better understanding of this example, - it is suggested to read Ref.~\cite{qiao-prb2018} for a detailed + \item{Outline: {\it Calculate spin Hall conductivity (SHC) and + plot Berry curvature-like term + of fcc Pt considering spin-orbit coupling. + To gain a better understanding of this example, + it is suggested to read Ref.~\cite{qiao-prb2018} for a detailed description of the theory and Ch.~12.5 of the User Guide.}} \item{Directory: {\tt examples/example29/}} \item{Input files} @@ -3058,7 +3058,7 @@ \subsection*{Shift current $\sigma^{abc}$} \item{ {\tt Pt.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt Pt.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt Pt.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt Pt.win} {\it The {\tt wannier90} and {\tt postw90} input file}} \end{itemize} @@ -3067,77 +3067,77 @@ \subsection*{Shift current $\sigma^{abc}$} \begin{enumerate} \item Run \pwscf\ to obtain the ground state of platinum\\ {\tt pw.x < Pt.scf > scf.out} - + \item Run \pwscf\ to obtain the Bloch states on a uniform $k$-point - grid\\ + grid\\ {\tt pw.x < Pt.nscf > nscf.out} - + \item Run \wannier\ to generate a list of the required overlaps (written into the {\tt Pt.nnkp} file)\\ {\tt wannier90.x -pp Pt} - + \item Run {\tt pw2wannier90} to compute the overlaps between Bloch states and the projections for the starting guess (written in the {\tt Pt.mmn} and {\tt Pt.amn} files)\\ {\tt pw2wannier90.x < Pt.pw2wan > pw2wan.out} - + \item Run \wannier\ to compute the MLWFs\\ {\tt wannier90.x Pt} - + \item Run \postw\ \\ {\tt postw90.x Pt} (serial execution)\\ {\tt mpirun -np 8 postw90.x Pt} (example of parallel execution with - 8 MPI processes) - + 8 MPI processes) + \end{enumerate} \subsection*{Spin Hall conductivity} -The intrinsic spin Hall conductivity +The intrinsic spin Hall conductivity $\sigma_{\alpha\beta}^{\text{spin}\gamma}$ is proportional to the -BZ integral of the Berry curvature-like term. +BZ integral of the Berry curvature-like term. To evaluate the SHC using a $25\times 25\times 25$ $k$-point mesh, set the following lines in {\tt Pt.win}, {\tt \begin{quote} berry = true - - berry\_task = shc - + + berry\_task = shc + berry\_kmesh = 25 25 25 - -\end{quote} } -When calculating SHC, adaptive smearing can be used -by commenting the following two lines, + +\end{quote} } +When calculating SHC, adaptive smearing can be used +by commenting the following two lines, {\tt \begin{quote} - + \#kubo\_adpt\_smr = false - + \#kubo\_smr\_fixed\_en\_width = 1 \end{quote} } -Then set the Fermi energy $\varepsilon_F$ to a specific value +Then set the Fermi energy $\varepsilon_F$ to a specific value {\tt \begin{quote} fermi\_energy = [insert your value here] -\end{quote} } -or invoke Fermi energy scan by setting +\end{quote} } +or invoke Fermi energy scan by setting {\tt \begin{quote} fermi\_energy\_min = [insert here your lower range] - + fermi\_energy\_max = [insert here your upper range] - + fermi\_energy\_step = [insert here your step] - + \end{quote} } -and re-run {\tt postw90}. +and re-run {\tt postw90}. The SHC is written in the output file {\tt Pt-shc-fermiscan.dat}. -If only {\tt fermi\_energy} is set, the output file will contain -SHC at this specific energy; if a list of Fermi energies are set, -the output file will contain SHC calculated at each -energy point in the list: we call this the ``Fermi energy scan'' of SHC. +If only {\tt fermi\_energy} is set, the output file will contain +SHC at this specific energy; if a list of Fermi energies are set, +the output file will contain SHC calculated at each +energy point in the list: we call this the ``Fermi energy scan'' of SHC. To plot the Fermi energy scan of SHC $\sigma_{xy}^{\text{spin}z}$ versus $\varepsilon_F$, issue @@ -3145,65 +3145,65 @@ \subsection*{Spin Hall conductivity} {\tt \begin{quote} myshell> gnuplot - + gnuplot> plot `Pt-shc-fermiscan.dat' u 2:3 w lp \end{quote} } -As a result of the strong and rapid variations of the -Berry curvature-like term +As a result of the strong and rapid variations of the +Berry curvature-like term across the BZ, the SHC converges rather slowly with $k$-point sampling, and a $25\times 25\times 25$ kmesh does not yield a well-converged value. \begin{itemize} - + \item[{\bf --}] Increase the kmesh density by changing {\tt berry\_kmesh}. - + \item[{\bf --}] To accelerate the convergence, adaptively refine the kmesh around spikes in the Berry curvature-like term, by adding to {\tt Pt.win} the lines \smallskip {\tt \begin{quote} - berry\_curv\_adpt\_kmesh = 5 - + berry\_curv\_adpt\_kmesh = 5 + berry\_curv\_adpt\_kmesh\_thresh = 100.0 \end{quote} } This adds a $5\times 5\times 5$ fine mesh around those points where $\vert{\Omega_{\alpha\beta}^{\text{spin}\gamma}}({\bm k})\vert$ exceeds 100~{\tt berry\_curv\_unit}. The percentage of points triggering adaptive refinement is reported in {\tt Pt.wpout}. - + \end{itemize} Compare the converged SHC value with those obtained in -Refs.~\cite{qiao-prb2018} and~\cite{guo-prl2008}. +Refs.~\cite{qiao-prb2018} and~\cite{guo-prl2008}. -Note some rough estimations of computation progress and time are reported in {\tt Pt.wpout} -(see the SHC part of the Solution Booklet). These may be helpful if the computation time is very long. +Note some rough estimations of computation progress and time are reported in {\tt Pt.wpout} +(see the SHC part of the Solution Booklet). These may be helpful if the computation time is very long. \subsection*{Notes} % \begin{itemize} - \item Since the Kubo formula of SHC involves unoccupied bands, - we need to include some unoccupied bands and construct more MLWF. + \item Since the Kubo formula of SHC involves unoccupied bands, + we need to include some unoccupied bands and construct more MLWF. Thus the following parameters should be increased accordingly:\smallskip {\tt \begin{quote} dis\_froz\_max - + dis\_win\_max - + projections \end{quote} } - \item Normally we calculate the SHC - $\sigma_{xy}^{\text{spin}z}$, - i.e. $\alpha = x, \beta = y, \gamma = z$. To calculate other components, the following parameters can be set as + \item Normally we calculate the SHC + $\sigma_{xy}^{\text{spin}z}$, + i.e. $\alpha = x, \beta = y, \gamma = z$. To calculate other components, the following parameters can be set as {\tt 1, 2, 3} \smallskip {\tt \begin{quote} shc\_alpha = [insert here the $\alpha$ direction] - + shc\_beta = [insert here the $\beta$ direction] - + shc\_gamma = [insert here the $\gamma$ direction] \end{quote} } with {\tt 1, 2, 3} standing for {\tt x, y, z} respectively. @@ -3211,83 +3211,83 @@ \subsection*{Notes} \subsection*{Berry curvature-like term plots} -The band-projected Berry curvature-like term -$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ +The band-projected Berry curvature-like term +$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ is defined in Eq.~(12.22) of the User Guide. The following lines in {\tt Pt.win} are used to calculate the energy bands colored by the -band-projected Berry curvature-like term -$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ (in \AA$^2$), -as well as the $k$-resolved Berry curvature-like term -$\Omega_{\alpha\beta}^{\text{spin} \gamma}({\bm k})$ -along high-symmetry lines in $k$-space, i.e. the {\tt kpath} plot. First comment the line {\tt berry = true} and then set +band-projected Berry curvature-like term +$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ (in \AA$^2$), +as well as the $k$-resolved Berry curvature-like term +$\Omega_{\alpha\beta}^{\text{spin} \gamma}({\bm k})$ +along high-symmetry lines in $k$-space, i.e. the {\tt kpath} plot. First comment the line {\tt berry = true} and then set {\tt \begin{quote} - + kpath = true - + kpath\_task = bands+shc - + kpath\_bands\_colour = shc - + kpath\_num\_points = 400 - + kubo\_adpt\_smr = false - + kubo\_smr\_fixed\_en\_width = 1 - - fermi\_energy = [insert your value here] - + + fermi\_energy = [insert your value here] + berry\_curv\_unit = ang2 \end{quote} } -After executing {\tt postw90}, four files are generated: {\tt Pt-bands.dat}, {\tt Pt-path.kpt}, {\tt Pt-shc.dat} and {\tt Pt-bands+shc.py}. -Then plot the band-projected Berry curvature-like term -$\Omega_{n,\alpha\beta}^{\text{spin}\gamma}({\bm k})$ -using the script generated at runtime, +After executing {\tt postw90}, four files are generated: {\tt Pt-bands.dat}, {\tt Pt-path.kpt}, {\tt Pt-shc.dat} and {\tt Pt-bands+shc.py}. +Then plot the band-projected Berry curvature-like term +$\Omega_{n,\alpha\beta}^{\text{spin}\gamma}({\bm k})$ +using the script generated at runtime, % {\tt \begin{quote} myshell> python Pt-bands+shc.py \end{quote} } -and compare with Fig.~2 of Ref.~\cite{qiao-prb2018}. Note a -large fixed smearing of 1~eV is used to recover the result in Ref.~\cite{qiao-prb2018}. -You can adjust the {\tt kubo\_smr\_fixed\_en\_width} -as you like to draw a visually appealing figure. -A {\tt kpath} plot of 0.05 eV smearing is shown in the -Solution Booklet. - -Besides, you can set {\tt kpath\_task = shc} to only draw -$k$-resolved term -$\Omega_{\alpha\beta}^{\text{spin} \gamma}({\bm k})$ -(the lower panel of the figure), or set -{\tt kpath\_task = bands} and {\tt kpath\_bands\_colour = shc} +and compare with Fig.~2 of Ref.~\cite{qiao-prb2018}. Note a +large fixed smearing of 1~eV is used to recover the result in Ref.~\cite{qiao-prb2018}. +You can adjust the {\tt kubo\_smr\_fixed\_en\_width} +as you like to draw a visually appealing figure. +A {\tt kpath} plot of 0.05 eV smearing is shown in the +Solution Booklet. + +Besides, you can set {\tt kpath\_task = shc} to only draw +$k$-resolved term +$\Omega_{\alpha\beta}^{\text{spin} \gamma}({\bm k})$ +(the lower panel of the figure), or set +{\tt kpath\_task = bands} and {\tt kpath\_bands\_colour = shc} to only draw energy bands colored by the -band-projected term -$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ -(the upper panel of the figure). - -Similar to that of AHC, we can get a heatmap plot of -the $k$-resolved Berry curvature-like term -$\Omega_{\alpha\beta}^{\text{spin}\gamma}({\bm k})$, -i.e. the {\tt kslice} plot. To move forward, +band-projected term +$\Omega_{n,\alpha\beta}^{\text{spin} \gamma}({\bm k})$ +(the upper panel of the figure). + +Similar to that of AHC, we can get a heatmap plot of +the $k$-resolved Berry curvature-like term +$\Omega_{\alpha\beta}^{\text{spin}\gamma}({\bm k})$, +i.e. the {\tt kslice} plot. To move forward, set {\tt kpath = false} and uncomment the following lines in {\tt Pt.win},\smallskip {\tt \begin{quote} kslice = true - + kslice\_task = shc+fermi\_lines - + kslice\_corner = 0.0 0.0 0.0 - + kslice\_b1 = 1.0 0.0 0.0 - - kslice\_b2 = 0.3535533905932738 1.0606601717798214 0.00 - + + kslice\_b2 = 0.3535533905932738 1.0606601717798214 0.00 + kslice\_2dkmesh = 200 200 \end{quote} } % -Note the {\tt kslice\_b2} is actually $(\frac{\sqrt{2}}{4}, \frac{3\sqrt{2}}{4},0.0)$ which leads to a square slice in the BZ, -making it easier to plot in the generated {\tt python} script. +Note the {\tt kslice\_b2} is actually $(\frac{\sqrt{2}}{4}, \frac{3\sqrt{2}}{4},0.0)$ which leads to a square slice in the BZ, +making it easier to plot in the generated {\tt python} script. Re-run {\tt postw90}, and issue% {\tt \begin{quote} @@ -3295,49 +3295,49 @@ \subsection*{Berry curvature-like term plots} \end{quote} } \medskip % -Compare the generated figure with Fig.~3 in Ref.~\cite{qiao-prb2018}, or -the Solution Booklet. +Compare the generated figure with Fig.~3 in Ref.~\cite{qiao-prb2018}, or +the Solution Booklet. \subsection*{Notes} % \begin{itemize} -\item Adaptive smearing depends on a uniform kmesh, so when running -{\tt kpath} and {\tt kslice} plots adaptive smearing should not be -used. A fixed smearing is needed to avoid -near zero number in the denominator of the Kubo formula, -Eq.~(12.22) in the User Guide. To add a fixed smearing of +\item Adaptive smearing depends on a uniform kmesh, so when running +{\tt kpath} and {\tt kslice} plots adaptive smearing should not be +used. A fixed smearing is needed to avoid +near zero number in the denominator of the Kubo formula, +Eq.~(12.22) in the User Guide. To add a fixed smearing of 0.05 eV, add the following keywords in the {\tt Pt.win}, \smallskip {\tt \begin{quote} kubo\_adpt\_smr = .false. - + kubo\_smr\_fixed\_en\_width = 0.05 \end{quote} } \end{itemize} \subsection*{Input parameters for SHC} -Finally, we provide a complete list of input parameters that -can be used to control the SHC calculation, including -the calculation of alternating current (ac) SHC which will be introduced in +Finally, we provide a complete list of input parameters that +can be used to control the SHC calculation, including +the calculation of alternating current (ac) SHC which will be introduced in the next tutorial. \begin{itemize} \item general controls for SHC \smallskip {\tt - \begin{quote} + \begin{quote} shc\_freq\_scan, shc\_alpha, shc\_beta, shc\_gamma, - + kubo\_eigval\_max, - exclude\_bands, + exclude\_bands, berry\_curv\_unit \end{quote} } \item kmesh \smallskip {\tt - \begin{quote} + \begin{quote} berry\_task, berry\_kmesh, - + berry\_curv\_adpt\_kmesh, berry\_curv\_adpt\_kmesh\_thresh \end{quote} } @@ -3347,13 +3347,13 @@ \subsection*{Input parameters for SHC} kubo\_freq\_min, kubo\_freq\_max, kubo\_freq\_step, - - shc\_bandshift, + + shc\_bandshift, shc\_bandshift\_firstband, shc\_bandshift\_energyshift, - + scissors\_shift, - num\_valence\_bands + num\_valence\_bands \end{quote} } \item smearing \smallskip {\tt @@ -3361,7 +3361,7 @@ \subsection*{Input parameters for SHC} [kubo\_]adpt\_smr, [kubo\_]adpt\_smr\_fac, [kubo\_]adpt\_smr\_max, - + [kubo\_]smr\_fixed\_en\_width \end{quote} } \item Fermi energy @@ -3374,7 +3374,7 @@ \subsection*{Input parameters for SHC} \end{quote} } \item kpath \smallskip {\tt - \begin{quote} + \begin{quote} kpath, kpath\_task, kpath\_num\_points, @@ -3389,7 +3389,7 @@ \subsection*{Input parameters for SHC} kslice\_b1, kslice\_b2, kslice\_2dkmesh, - + kslice\_fermi\_level, kslice\_fermi\_lines\_colour \end{quote} } @@ -3400,9 +3400,9 @@ \subsection*{Input parameters for SHC} \begin{itemize} \item{Outline: {\it Calculate the alternating current (ac) spin Hall conductivity - of gallium arsenide considering spin-orbit coupling. - To gain a better understanding of this example, - it is suggested to read Ref.~\cite{qiao-prb2018} for a detailed + of gallium arsenide considering spin-orbit coupling. + To gain a better understanding of this example, + it is suggested to read Ref.~\cite{qiao-prb2018} for a detailed description of the theory and Ch.~12.5 of the User Guide.}} \item{Directory: {\tt examples/example30/}} \item{Input files} @@ -3410,7 +3410,7 @@ \subsection*{Input parameters for SHC} \item{ {\tt GaAs.scf} {\it The \pwscf\ input file for ground state calculation}} \item{ {\tt GaAs.nscf} {\it The \pwscf\ input file to obtain Bloch - states on a uniform grid}} + states on a uniform grid}} \item{ {\tt GaAs.pw2wan} {\it The input file for {\tt pw2wannier90}}} \item{ {\tt GaAs.win} {\it The {\tt wannier90} and {\tt postw90} input file}} \end{itemize} @@ -3419,75 +3419,75 @@ \subsection*{Input parameters for SHC} \begin{enumerate} \item Run \pwscf\ to obtain the ground state of gallium arsenide\\ {\tt pw.x < GaAs.scf > scf.out} - + \item Run \pwscf\ to obtain the Bloch states on a uniform $k$-point - grid\\ + grid\\ {\tt pw.x < GaAs.nscf > nscf.out} - + \item Run \wannier\ to generate a list of the required overlaps (written into the {\tt GaAs.nnkp} file)\\ {\tt wannier90.x -pp GaAs} - + \item Run {\tt pw2wannier90} to compute the overlaps between Bloch states and the projections for the starting guess (written in the {\tt GaAs.mmn} and {\tt GaAs.amn} files)\\ {\tt pw2wannier90.x < GaAs.pw2wan > pw2wan.out} - + \item Run \wannier\ to compute the MLWFs\\ {\tt wannier90.x GaAs} - + \item Run \postw\ \\ {\tt postw90.x GaAs} (serial execution)\\ {\tt mpirun -np 8 postw90.x GaAs} (example of parallel execution with - 8 MPI processes) - + 8 MPI processes) + \end{enumerate} \subsection*{ac spin Hall conductivity} -The spin Hall conductivity is also dependent on the -frequency $\omega$ in the Eq.~(12.22) of the User Guide. -The direct current (dc) SHC calculated in the previous example +The spin Hall conductivity is also dependent on the +frequency $\omega$ in the Eq.~(12.22) of the User Guide. +The direct current (dc) SHC calculated in the previous example corresponds to $\sigma_{\alpha\beta}^{\text{spin}\gamma}$ in the limit $\omega\rightarrow -0$ and it is a real number. +0$ and it is a real number. At finite frequency $\sigma_{\alpha\beta}^{\text{spin}\gamma}$ acquires an imaginary part. To compute the ac spin Hall conductivity for $\hbar\omega$ -up to 8~eV, +up to 8~eV, add the lines % {\tt \begin{quote} shc\_freq\_scan = true - + kubo\_freq\_min = 0.0 - + kubo\_freq\_max = 8.0 - + kubo\_freq\_step = 0.01 \end{quote} } % and re-run {\tt postw90}. The file {\tt GaAs-shc-freqscan.dat} contains the calculated ac SHC. Reasonably converged spectra can be -obtained with a $250\times 250\times 250$ $k$-point mesh. +obtained with a $250\times 250\times 250$ $k$-point mesh. To plot the ac SHC, issue the following commands {\tt \begin{quote} myshell> gnuplot - + gnuplot> plot `GaAs-shc-freqscan.dat' u 2:3 w l title `Re', `GaAs-shc-freqscan.dat' u 2:4 w l title `Im' \end{quote} } and then compare the result with Fig.~4 in -Ref.~\cite{qiao-prb2018} or the Solution Booklet. +Ref.~\cite{qiao-prb2018} or the Solution Booklet. \subsection*{Notes} % \begin{itemize} - \item When calculating ac SHC, adaptive smearing can be used + \item When calculating ac SHC, adaptive smearing can be used by add the following keywords in the {\tt GaAs.win}, \smallskip {\tt \begin{quote} kubo\_adpt\_smr = true - + kubo\_adpt\_smr\_fac = [insert here your smearing factor] - + kubo\_adpt\_smr\_max = [insert here your maximum smearing] \end{quote} } @@ -3500,23 +3500,23 @@ \subsection*{Notes} and in the case of GaAs disentanglement is not adopted so\smallskip {\tt \begin{quote} num\_bands = 16 - + num\_wann = 16 \end{quote} } - \item Since the band gap is often under estimated by LDA/GGA calculations, a scissors shift is applied to recover - the experimental band gap by using the + \item Since the band gap is often under estimated by LDA/GGA calculations, a scissors shift is applied to recover + the experimental band gap by using the following keywords\smallskip {\tt \begin{quote} shc\_bandshift = true - + shc\_bandshift\_firstband = 9 - + shc\_bandshift\_energyshift = 1.117 \end{quote} } or by\smallskip {\tt - \begin{quote} + \begin{quote} num\_valence\_bands = 8 - + scissors\_shift = 1.117 \end{quote} } \end{itemize} @@ -3527,15 +3527,15 @@ \subsection*{Notes} Note: This example requires a recent version of the {\tt pw2wannier90.x} post-processing code of {\tt Quantum ESPRESSO} (v6.3 or above). \begin{itemize} -\item Outline: {\it For bulk crystalline platinum with spin-orbit coupling, generate the $A_{mn}$ matrices via the selected columns of density matrix (SCDM) algorithm and the corresponding spinor-MLWFs. To better understand the input files and the results of these calculations, it is crucial that the Reader has familiarized with the concepts and methods explained in Ref.~\cite{LinLin-ArXiv2017}. More info on the keywords related to the SCDM method may be found in the user\_guide.} +\item Outline: {\it For bulk crystalline platinum with spin-orbit coupling, generate the $A_{mn}$ matrices via the selected columns of density matrix (SCDM) algorithm and the corresponding spinor-MLWFs. To better understand the input files and the results of these calculations, it is crucial that the Reader has familiarized with the concepts and methods explained in Ref.~\cite{LinLin-ArXiv2017}. More info on the keywords related to the SCDM method may be found in the user\_guide.} This example focuses on the use of the SCDM method for spin-noncollinear systems. For the overview of the use of SCDM method to spinless systems, please refer to example27. -\item Directory: {\tt examples/example31/} +\item Directory: {\tt examples/example31/} The input files for this examples are similar to the ones in example 29, except that a coarser k-point grid is used and that the keywords related to {\tt postw90.x} are removed. -\item Input Files: +\item Input Files: \begin{itemize} -\item {\tt Pt.scf} {\it The \pwscf\ input file for the ground state calculation} +\item {\tt Pt.scf} {\it The \pwscf\ input file for the ground state calculation} \item {\tt Pt.nscf} {\it The \pwscf\ input file to obtain Bloch states on a uniform grid} \item {\tt Pt.pw2wan} {\it The input file for {\tt pw2wannier90} with keywords related to the SCDM method} \item {\tt Pt.win} {\it The {\tt wannier90} input file} @@ -3549,13 +3549,13 @@ \subsection*{Notes} \begin{enumerate} \item Run \pwscf\ to obtain the ground state of platinum\\ {\tt pw.x < Pt.scf > scf.out} - + \item Run \pwscf\ to obtain the Bloch states on a uniform $7\times 7\times 7$ $k$-point - grid\\ + grid\\ {\tt pw.x < Pt.nscf > nscf.out} \item Inspect the {\tt Pt.win} input file and make sure that the {\tt auto\_projections} flag is set to {\tt .true.}. Also, make sure that no projection block is present. - + \item Run \wannier\ to generate a list of the required overlaps (written into the {\tt Pt.nnkp} file)\\ {\tt wannier90.x -pp Pt} @@ -3568,7 +3568,7 @@ \subsection*{Notes} \item Run {\tt pw2wannier90} to compute the overlap between Bloch states and the projections via the SCDM method (written in the - {\tt Pt.mmn} and {\tt Pt.amn} respectively).\\ + {\tt Pt.mmn} and {\tt Pt.amn} respectively).\\ {\tt pw2wannier90.x < Pt.pw2wan > pw2wan.out} \item Inspect the {\tt pw2wan.out} output file. @@ -3578,7 +3578,7 @@ \subsection*{Notes} Number of pivot points with spin down: 9 \end{verbatim} These lines give information on the pivots obtained by the QR decomposition with column pivoting (QRCP) in the SCDM algorithm. Each pivot determines a point in the real-space grid and a spin state. The basis of the spin state is determined by the basis used in the electronic structure code. In \pwscf, the basis states are spin up and down states along the Cartesian $z$-axis. - + \item Run \wannier\ to compute the MLWFs\\ {\tt wannier90.x Pt}\\ @@ -3589,7 +3589,7 @@ \subsection*{Notes} \begin{itemize} \item{Outline: {\it Compute the Wannier interpolated band structure of tungsten (W) using the SCDM method to calculate the initial guess (see Example 27 for more details). The free parameters - in the SCDM method, i.e., $\mu$ and $\sigma$, are obtained by fitting + in the SCDM method, i.e., $\mu$ and $\sigma$, are obtained by fitting a complementary error function to the projectabilities. The number of MLWFs is given by the number of pseudo-atomic orbitals (PAOs) in the pseudopotential, $21$ in this case. All the steps shown in this example have been automated in the AiiDA\cite{Pizzi_AiiDA} workflow that can be downloaded from the MaterialsCloud website\cite{MaterialsCloudArchiveEntry}}.} @@ -3610,15 +3610,15 @@ \subsection*{Notes} \begin{enumerate} \item Run \pwscf\ to obtain the ground state of tungsten\\ {\tt pw.x -in W.scf > scf.out} - + \item Run \pwscf\ to obtain the Bloch states on a $10\times10\times10$ uniform $k$-point - grid\\ + grid\\ {\tt pw.x -in W.nscf > nscf.out} - + \item Run \wannier\ to generate a list of the required overlaps (written into the {\tt W.nnkp} file)\\ {\tt wannier90.x -pp W} - + \item Run {\tt projwfc} to compute the projectabilities of the Bloch states onto the Bloch sums obtained from the PAOs in the pseudopotential \\ {\tt projwfc.x -in W.proj > proj.out} @@ -3631,17 +3631,17 @@ \subsection*{Notes} $$f(\epsilon;\mu,\sigma) = \frac{1}{2}\mathrm{erfc}(-\frac{\mu - \epsilon}{\sigma}).$$ We are going Xmgrace to plot the projectabilities and perform the fitting. Open Xmgrace \\ {\tt xmgrace } - + To Import the {\tt p\_vs\_e.dat} file, click on {\tt Data} from the top bar and then {\tt Import -> ASCII...}. At this point a new window {\tt Grace: Read sets} should pop up. Select {\tt p\_vs\_e.dat} in the {\tt Files} section, click {\tt Ok} at the bottom and close the window. You should now be able to see a quite noisy function that is bounded between 1 and 0. You can modify the appearence of the plot by clicking on {\tt Plot} in the top bar and then {\tt Set appearance...}. In the {\tt Main} section of the pop-up window change the symbol type from {\tt None} to {\tt Circle}. Change the line type from straight to none, since the lines added by default by Xmgrace are not meaningful. For the fitting, go to {\tt Data -> Transformations -> Non-linear curve fitting}. In this window, select the source from the {\tt Set} box and in the {\tt Formula} box insert the following \\ - + {\tt y = 0.5 * erfc( ( x - A0 ) / A1 )} \\ Select 2 as number of parameters, give 40 as initial condition for {\tt A0} and 7 for {\tt A1}. Click {\tt Apply}. A new window should pop up with the stats of the fitting. In particular you should find a {\tt Correlation coefficient} of 0.96 and a value of $39.9756$ for {\tt A0} and $6.6529$ for {\tt A1}. These are the value of $\mu_{fit}$ and $\sigma_{fit}$ we are going to use for the SCDM method. In particular, $\mu_{SCDM} = \mu_{fit} - 3\sigma_{fit} = 20.0169$ eV and $\sigma_{SCDM} = \sigma_{fit} = 6.6529$ eV. The motivation for this specific choice of $\mu_{fit}$ and $\sigma_{fit}$ may be found in Ref.~\cite{Vitale2019automated}, where the authors also show validation of this approach on a dataset of 200 materials. You should now see the fitting function, as well as the projectabilities, in the graph (see Fig. \ref{fig:W_fit}-(a)).\\ \item Open {\tt W.pw2wan} and append the following lines - {\tt - + {\tt + scdm\_entanglement = \textquotesingle erfc\textquotesingle scdm\_mu = 20.0169 @@ -3656,7 +3656,7 @@ \subsection*{Notes} states and the projections for the starting guess (written in the {\tt W.mmn} and {\tt W.amn} files)\\ {\tt pw2wannier90.x -in W.pw2wan > pw2wan.out} - + \item Run \wannier\ to obtain the interpolated bandstructure (see Fig. \ref{fig:W_fit}-(b)).\\ {\tt wannier90.x W} @@ -3677,7 +3677,7 @@ \subsection*{Notes} \begin{itemize} \item Outline: \textit{Calculate $k\cdot p$ expansion coefficients monolayer BC$_2$N using -quasi-degenerate (L\"owdin) +quasi-degenerate (L\"owdin) perturbation theory. In preparation for this example it may be useful to read Ref. \cite{ibanez-azpiroz-ArXiv2019} } @@ -3717,8 +3717,8 @@ \subsection*{Notes} \item Run {\tt pw2wannier90} to compute: \begin{itemize} -\item[--] The overlaps $\langle u_{n\bf{k}}|u_{n\bf{k+b}}\rangle$ between spinor -Bloch states (written in the \verb|bc2n.mmn| file) +\item[--] The overlaps $\langle u_{n\bf{k}}|u_{n\bf{k+b}}\rangle$ between spinor +Bloch states (written in the \verb|bc2n.mmn| file) \item[--] The projections for the starting guess (written in the \verb|bc2n.amn| file) \end{itemize} @@ -3732,7 +3732,7 @@ \subsection*{Notes} \item Run {\tt postw90} to compute expansion coefficients -\verb|postw90.x bc2n| +\verb|postw90.x bc2n| \end{enumerate} @@ -3740,7 +3740,7 @@ \subsection*{Notes} \subsection*{Expansion coefficients} -For computing $k\cdot p$ expansion coefficients as given by quasi-degenerate (L\"owdin) +For computing $k\cdot p$ expansion coefficients as given by quasi-degenerate (L\"owdin) perturbation theory, set \begin{verbatim} berry = true @@ -3767,20 +3767,20 @@ \subsection*{Expansion coefficients} -On output, the program generates three files, namely \verb|SEED-kdotp_0.dat|, -\verb|SEED-kdotp_1.dat| and \verb|SEED-kdotp_2.dat|, which correspond to the zeroth, first and second -order expansion coefficients, respectively. The dimension of the matrix contained in each file +On output, the program generates three files, namely \verb|SEED-kdotp_0.dat|, +\verb|SEED-kdotp_1.dat| and \verb|SEED-kdotp_2.dat|, which correspond to the zeroth, first and second +order expansion coefficients, respectively. The dimension of the matrix contained in each file is $3^{l}\times N^{2}$, where $N$ is the number of bands set by \verb|kdotp_num_bands|, and $l$ -is the order of the expansion term (currently $l=0,1$ or $2$). +is the order of the expansion term (currently $l=0,1$ or $2$). These coefficients can be used, among other things, to compute the energy dispersion of -the bands of interest around the chosen k-point. +the bands of interest around the chosen k-point. The $k\cdot p$ band dispersion can be computed and plotted along $k_x$ (from S to X) using python and the file \verb|kdotp_plot.py| provided in the example folder \begin{verbatim} python kdotp_plot.py \end{verbatim} -For comparison, the exact band structure calculated using Wannier90 (file \verb|bc2n_band.dat|, generated automatically) +For comparison, the exact band structure calculated using Wannier90 (file \verb|bc2n_band.dat|, generated automatically) is also plotted along (see Fig. \ref{fig:bc2n-bnd}). @@ -3788,7 +3788,7 @@ \subsection*{Expansion coefficients} \begin{center} \includegraphics[width=12cm]{kdotp_bands_SX.pdf} \caption{Band dispersion of monolayer BC$_{2}$N around $S$ point. Exact results (solid dots) -are compared to first-order (blue) and second-order (red) $k\cdot p$ model results for valence and conduction bands.} +are compared to first-order (blue) and second-order (red) $k\cdot p$ model results for valence and conduction bands.} \label{fig:bc2n-bnd} \end{center} \end{figure} diff --git a/doc/user_guide/.gitignore b/doc/user_guide/.gitignore index abd88da65..0b80bf6b8 100644 --- a/doc/user_guide/.gitignore +++ b/doc/user_guide/.gitignore @@ -10,4 +10,4 @@ *.blg user_guide.ps user_guide.pdf -*.out \ No newline at end of file +*.out diff --git a/doc/user_guide/Makefile b/doc/user_guide/Makefile index 125f2064e..465869aae 100644 --- a/doc/user_guide/Makefile +++ b/doc/user_guide/Makefile @@ -1,10 +1,10 @@ TEXFILES=$(wildcard *.tex) user_guide.pdf: $(TEXFILES) - pdflatex user_guide + pdflatex user_guide bibtex user_guide pdflatex user_guide - bibtex user_guide + bibtex user_guide pdflatex user_guide # dvips -Ppdf -o user_guide.ps user_guide.dvi # ps2pdf user_guide.ps user_guide.pdf @@ -16,5 +16,3 @@ veryclean : clean rm -f user_guide.pdf .PHONY: clean veryclean - - diff --git a/doc/user_guide/berry.tex b/doc/user_guide/berry.tex index 9f8a86d6c..d720ddbf3 100644 --- a/doc/user_guide/berry.tex +++ b/doc/user_guide/berry.tex @@ -44,7 +44,7 @@ \section{Background: Berry connection and curvature} \begin{equation} \label{eq:curv} \Omega_{n,\alpha\beta}({\bf k}) =\epsilon_{\alpha\beta\gamma} -\Omega_{n,\gamma}({\bf k})=-2{\rm Im}\langle +\Omega_{n,\gamma}({\bf k})=-2{\rm Im}\langle \nabla_{k_\alpha} u_{n\bf k}\vert \nabla_{k_\beta} u_{n\bf k}\rangle. \end{equation} @@ -196,7 +196,7 @@ \section{{\tt berry\_task=ahc}: anomalous Hall conductivity} \langle u_{m\bf k}\vert\nabla_{k_\beta} u_{n\bf k}\rangle, \end{equation} % -where we replaced $f_{n\bf k}-f_{m\bf k}$ with +where we replaced $f_{n\bf k}-f_{m\bf k}$ with $f_{n\bf k}(1-f_{m\bf k})-f_{m\bf k}(1-f_{n\bf k})$. This expression is not the most convenient for {\it ab initio} @@ -265,7 +265,7 @@ \section{{\tt berry\_task=shc}: spin Hall conductivity} {(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})^2-(\hbar\omega +i\eta)^2}. \end{equation} % -The spin current operator +The spin current operator $\hat{j}_{\alpha}^{\gamma}= \frac{1}{2}\{\hat{s}_{\gamma},\hat{v}_{\alpha}\}$ where the spin operator $\hat{s}_{\gamma}=\frac{\hbar}{2}\hat{\sigma}_{\gamma}$. Indices $\alpha,\beta$ denote Cartesian directions, $\gamma$ denotes the direction of spin, commonly $\alpha = x, \beta = y, \gamma = z$. $\Omega_c$ is the cell volume, $N_k$ is the number of $k$-points used for sampling the @@ -274,20 +274,20 @@ \section{{\tt berry\_task=shc}: spin Hall conductivity} frequency, and $\eta>0$ is an adjustable smearing parameter with unit of energy. -The velocity matrix element in the numerator is the same as Eq.~(\ref{eq:velocity_mat}), -so the only unknown quantity is the spin current matrix $\langle n\bm{k}| \hat{j}_{\alpha}^{\gamma}|m\bm{k}\rangle$. +The velocity matrix element in the numerator is the same as Eq.~(\ref{eq:velocity_mat}), +so the only unknown quantity is the spin current matrix $\langle n\bm{k}| \hat{j}_{\alpha}^{\gamma}|m\bm{k}\rangle$. We can use Wannier interpolation technique to efficiently calculate this matrix, and there are two derivation according to the degree of approximation. A noteworthy difference is the way in which two {\it ab-initio} matrix elements are evaluated, \begin{equation} \langle u_{n{\bf k}}\vert\sigma_\gamma H_{\bf k}\vert u_{m{\bf k}+{\bf b}}\rangle, \langle u_{n{\bf k}}\vert\sigma_\gamma \vert u_{m{\bf k}+{\bf b}}\rangle, \gamma = x, y, z \end{equation} These are evaluated by {\tt pw2wannier90} using Ryoo's method. In contrast, Qiao's method does not require {\tt pw2wannier90}, but it assumes an approximation $1\approx\sum_{ l\in ab-initio{\rm \,bands}}|u_{l\bm{k}}\rangle \langle u_{l\bm{k}}|$. You can choose which method to evaluate this value with {\tt shc\_method} in the input file. For a full derivation please refer to Ref.~\cite{qiao-prb2018} or Ref.~\cite{ryoo-prb2019}. -The Eq.~(\ref{eq:kubo_shc}) can be further separated into +The Eq.~(\ref{eq:kubo_shc}) can be further separated into band-projected Berry curvature-like term \begin{equation} \label{eq:kubo_shc_berry} \Omega_{n,\alpha\beta}^{\text{spin}\gamma}(\bm{k}) = {\hbar}^2 \sum_{ - m\ne n}\frac{-2\operatorname{Im}[\langle n\bm{k}| + m\ne n}\frac{-2\operatorname{Im}[\langle n\bm{k}| \frac{1}{2}\{\hat{\sigma}_{\gamma},\hat{v}_{\alpha}\}|m\bm{k}\rangle \langle m\bm{k}| \hat{v}_{\beta}|n\bm{k}\rangle]} {(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})^2-(\hbar\omega+i\eta)^2}, @@ -298,34 +298,34 @@ \section{{\tt berry\_task=shc}: spin Hall conductivity} \Omega_{\alpha\beta}^{\text{spin}\gamma}(\bm{k}) = \sum_{n} f_{n\bm{k}} \Omega_{n,\alpha\beta}^{\text{spin}\gamma}(\bm{k}), \end{equation} -and the SHC is +and the SHC is \begin{equation} -\sigma_{\alpha\beta}^{\text{spin}\gamma}(\omega) = +\sigma_{\alpha\beta}^{\text{spin}\gamma}(\omega) = -\frac{e^2}{\hbar}\frac{1}{\Omega_c N_k}\sum_{\bm{k}} \Omega_{\alpha\beta}^{\text{spin}\gamma}(\bm{k}). \end{equation} -The unit of the $\Omega_{n,\alpha\beta}^{\text{spin}\gamma}(\bm{k})$ -is $\text{length}^{2}$ (Angstrom$^2$ or Bohr$^2$, depending on your -choice of {\tt berry\_curv\_unit} in the input file), -and the unit of $\sigma_{\alpha\beta}^{\text{spin}\gamma}$ -is $(\hbar/e)$S/cm (the unit is written in the header of the output file). -The case of $\omega=0$ corresponds to -direct current (dc) SHC while that of $\omega\ne0$ -corresponds to alternating current (ac) SHC or frequency-dependent SHC. -Note in some papers Eq.~(\ref{eq:kubo_shc_berry}) is called as -spin Berry curvature. However, it was pointed out by -Ref.~\cite{Gradhand_2012} that this -name is misleading, so we use a somewhat awkward name -``Berry curvature-like term'' to refer to Eq.~(\ref{eq:kubo_shc_berry}). -The $k$-resolved term Eq.~(\ref{eq:kubo_shc_berry_sum}) can be -used to draw {\tt kslice} plot, and the band-projected Berry curvature-like term +The unit of the $\Omega_{n,\alpha\beta}^{\text{spin}\gamma}(\bm{k})$ +is $\text{length}^{2}$ (Angstrom$^2$ or Bohr$^2$, depending on your +choice of {\tt berry\_curv\_unit} in the input file), +and the unit of $\sigma_{\alpha\beta}^{\text{spin}\gamma}$ +is $(\hbar/e)$S/cm (the unit is written in the header of the output file). +The case of $\omega=0$ corresponds to +direct current (dc) SHC while that of $\omega\ne0$ +corresponds to alternating current (ac) SHC or frequency-dependent SHC. +Note in some papers Eq.~(\ref{eq:kubo_shc_berry}) is called as +spin Berry curvature. However, it was pointed out by +Ref.~\cite{Gradhand_2012} that this +name is misleading, so we use a somewhat awkward name +``Berry curvature-like term'' to refer to Eq.~(\ref{eq:kubo_shc_berry}). +The $k$-resolved term Eq.~(\ref{eq:kubo_shc_berry_sum}) can be +used to draw {\tt kslice} plot, and the band-projected Berry curvature-like term Eq.~(\ref{eq:kubo_shc_berry}) -can be used to color the {\tt kpath} plot. +can be used to color the {\tt kpath} plot. Same as the case of optical conductivity, the parameter -$\eta$ contained in the Eq.~(\ref{eq:kubo_shc_berry}) can be chosen using the keyword {\tt[kubo\_]smr\_fixed\_en\_width}. Also, adaptive smearing can -be employed by the keyword {\tt [kubo\_]adpt\_smr} -(see Examples 29 and 30 in the Tutorial). +$\eta$ contained in the Eq.~(\ref{eq:kubo_shc_berry}) can be chosen using the keyword {\tt[kubo\_]smr\_fixed\_en\_width}. Also, adaptive smearing can +be employed by the keyword {\tt [kubo\_]adpt\_smr} +(see Examples 29 and 30 in the Tutorial). Please cite the following paper~\cite{qiao-prb2018} or ~\cite{ryoo-prb2019} when publishing SHC results obtained using this method: \begin{quote} @@ -357,8 +357,8 @@ \section{{\tt berry\_task=sc}: shift current} \end{equation} where $a,b,c$ are spatial indexes and $\omega_{mn\bm{k}}=(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})/\hbar$. -The expression in Eq.~\ref{eq:shiftcurrent} involves -the dipole matrix element +The expression in Eq.~\ref{eq:shiftcurrent} involves +the dipole matrix element \begin{equation} \label{eq:r} r^a_{ nm}(\bm{k})=(1-\delta_{nm})A^a_{ nm}(\bm{k}), @@ -374,18 +374,18 @@ \section{{\tt berry\_task=sc}: shift current} The first-principles evaluation of the above expression is technically challenging due to the presence of an extra $k$-space derivative. -The implementation in {\tt wannier90} follows the scheme proposed in Ref.~\cite{ibanez-azpiroz_ab_2018}, -following the spirit of the Wannier-interpolation +The implementation in {\tt wannier90} follows the scheme proposed in Ref.~\cite{ibanez-azpiroz_ab_2018}, +following the spirit of the Wannier-interpolation method for calculating the AHC~\cite{wang-prb06} by reformulating $k\cdot p$ perturbation theory within the subspace of wannierized bands. This strategy inherits the practical advantages of the sum-over-states approach, but without introducing the truncation errors usually associated with this procedure~\cite{sipe-prb00}. -As in the case of the optical conductivity, a broadened delta function can be +As in the case of the optical conductivity, a broadened delta function can be applied in Eq.~\ref{eq:shiftcurrent} by means of the parameter -$\eta$ (see Eq.~\ref{eq:lorentzian}) using the keyword -{\tt[kubo\_]smr\_fixed\_en\_width}, and adaptive smearing can -be employed using the keyword {\tt [kubo\_]adpt\_smr}. +$\eta$ (see Eq.~\ref{eq:lorentzian}) using the keyword +{\tt[kubo\_]smr\_fixed\_en\_width}, and adaptive smearing can +be employed using the keyword {\tt [kubo\_]adpt\_smr}. Please cite Ref.~\cite{ibanez-azpiroz_ab_2018} when publishing shift-current results using this method. @@ -402,7 +402,7 @@ \section{{\tt berry\_task=kdotp}: $k\cdot p$ coefficients} perturbation theory assumes that the set of eigenfunctions of $H^0$ can be divided into subsets $A$ and $B$ that are weakly coupled by $H^{\prime}$, and that we are only interested in subset $A$. -This theory asserts that a transformed Hamiltonian $\tilde{H}$ exists +This theory asserts that a transformed Hamiltonian $\tilde{H}$ exists within subspace $A$ such that \beq \label{eq:pert-exp} @@ -417,12 +417,12 @@ \section{{\tt berry\_task=kdotp}: $k\cdot p$ coefficients} & \tilde{H}^{1}_{mm'} = H^{'}_{mm'},\\ \label{eq:pert-matelem2} & \tilde{H}^{2}_{mm'} = \dfrac{1}{2}\sum_{l}H^{'}_{ml}H^{'}_{lm'} -\left( +\left( \dfrac{1}{E_{m}-E_{l}}+\dfrac{1}{E_{m'}-E_{l}} \right), \eea where $m,m'\in A$ and $l\in B$. -The approximation $\tilde{H}\sim \tilde{H}^{0}+\tilde{H}^{1}$ amounts to truncating +The approximation $\tilde{H}\sim \tilde{H}^{0}+\tilde{H}^{1}$ amounts to truncating $H$ to the $A$ subspace. By further including $\tilde{H}^{2}$, the coupling to the $B$ subspace is incorporated approximately, ``renormalizing'' the elements of the truncated matrix. @@ -436,7 +436,7 @@ \section{{\tt berry\_task=kdotp}: $k\cdot p$ coefficients} +\dfrac{1}{2}\sum_{ab}H_{ab}^{(W)}(0)k_{a}k_{b} + \mathcal{O}(k^{3}) \eeq -where $a,b=x,y,z$, and +where $a,b=x,y,z$, and \bea &H_{a}^{(W)}(0)=\left. \dfrac{\partial H^{(W)}(\bm{k})}{\partial k_{a}}\right\rvert_{\bm{k}=0}\\ &H_{ab}^{(W)}(0)=\left. \dfrac{\partial^{2} H^{(W)}(\bm{k})}{\partial k_{a}\partial k_{b}}\right\rvert_{\bm{k}=0} @@ -459,7 +459,7 @@ \section{{\tt berry\_task=kdotp}: $k\cdot p$ coefficients} Collecting terms in \eq{pert-exp} up to second order in $k$ we get \beq\label{eq:Htilde} - \tilde{H}_{mm'}(\bm{k}) = + \tilde{H}_{mm'}(\bm{k}) = \overline{H}_{mm'} + \sum_{a} \left(\overline{H}_{a}\right)_{mm'}k_{a} + \dfrac{1}{2}\sum_{a,b}\left[ \left(\overline{H}_{ab}\right)_{mm'} + \left({T}_{ab}\right)_{mm'} @@ -468,21 +468,21 @@ \section{{\tt berry\_task=kdotp}: $k\cdot p$ coefficients} where $m,m'\in A$ and we have defined the virtual-transition matrix \beq\label{eq:Tab} \left({T}_{ab}\right)_{mm'}=\sum_{l\in B} -\left(\overline{H}_{a}\right)_{ml}\left(\overline{H}_{b}\right)_{lm'} +\left(\overline{H}_{a}\right)_{ml}\left(\overline{H}_{b}\right)_{lm'} \times -\left( +\left( \dfrac{1}{E_{m}-E_{l}}+\dfrac{1}{E_{m'}-E_{l}} \right) -= += \left({T}_{ab}\right)_{m'm}^{*}. -\eeq -(The $T_{ab}$ term in Eq. \ref{eq:Htilde} gives an Hermitean contribution to +\eeq +(The $T_{ab}$ term in Eq. \ref{eq:Htilde} gives an Hermitean contribution to $\tilde{H}(\bm{k})$ only after summing over $a$ and $b$, whereas the other terms are Hermitean already before summing.) -The implementation in {\tt wannier90} follows the scheme proposed in Ref.~\cite{ibanez-azpiroz-ArXiv2019}, -and outputs $\overline{H}_{mm'}$ in {\tt seedname-kdotp\_0.dat}, +The implementation in {\tt wannier90} follows the scheme proposed in Ref.~\cite{ibanez-azpiroz-ArXiv2019}, +and outputs $\overline{H}_{mm'}$ in {\tt seedname-kdotp\_0.dat}, $\left(\overline{H}_{a}\right)_{mm'}$ in {\tt seedname-kdotp\_1.dat}, and $\left[\left(\overline{H}_{ab}\right)_{mm'} + \left({T}_{ab}\right)_{mm'}\right]/2$ in {\tt seedname-kdotp\_2.dat}. @@ -528,14 +528,14 @@ \section{Needed matrix elements} %\end{quote} } $$ -The calculation of spin Hall conductivity needs the +The calculation of spin Hall conductivity needs the spin matrix elements % -$$\langle u_{n{\bf k}}\vert \sigma_\gamma \vert u_{m{\bf k}}\rangle, +$$\langle u_{n{\bf k}}\vert \sigma_\gamma \vert u_{m{\bf k}}\rangle, \gamma = x, y, z $$ -% -from the {\it ab-initio} $k$-point mesh. These are also +% +from the {\it ab-initio} $k$-point mesh. These are also evaluated by {\tt pw2wannier90} by adding to the input file {\tt seedname.pw2wan} the line % diff --git a/doc/user_guide/boltzwann.tex b/doc/user_guide/boltzwann.tex index a18c156de..5a72d0cb8 100644 --- a/doc/user_guide/boltzwann.tex +++ b/doc/user_guide/boltzwann.tex @@ -3,10 +3,10 @@ \chapter{Electronic transport calculations with the \bw\ module}\label{ch:boltzw By setting $\verb#boltzwann#=\verb#TRUE#$, \postw\ will call the \bw\ routines to calculate some transport coefficients using the Boltzmann transport equation in the relaxation time approximation. -In particular, the transport coefficients that are calculated are: the electrical conductivity $\bvec \sigma$, the Seebeck coefficient $\bvec S$ and the coefficient $\bvec K$ (defined below; it is the main ingredient of the thermal conductivity). +In particular, the transport coefficients that are calculated are: the electrical conductivity $\bvec \sigma$, the Seebeck coefficient $\bvec S$ and the coefficient $\bvec K$ (defined below; it is the main ingredient of the thermal conductivity). -The list of parameters of the \bw\ module are summarized in Table~\ref{parameter_keywords_bw}. -An example of a Boltzmann transport calculation can be found in the \wannier\ Tutorial. +The list of parameters of the \bw\ module are summarized in Table~\ref{parameter_keywords_bw}. +An example of a Boltzmann transport calculation can be found in the \wannier\ Tutorial. \textbf{Note}: By default, the code assumes to be working with a 3D bulk material, with periodicity along all three spatial directions. If you are interested in studying 2D systems, set the correct value for the \texttt{boltz\_2d\_dir} variable (see Sec.~\ref{sec:boltz2ddir} for the documentation). This is important for the evaluation of the Seebeck coefficient. @@ -20,7 +20,7 @@ \chapter{Electronic transport calculations with the \bw\ module}\label{ch:boltzw %Reference: [BoltzWann paper] \section{Theory} \label{sec:boltzwann-theory} -The theory of the electronic transport using the Boltzmann transport equations can be found for instance in Refs.~\cite{ziman-book72,grosso-book00,mahan-itc06}. Here we briefly summarize only the main results. +The theory of the electronic transport using the Boltzmann transport equations can be found for instance in Refs.~\cite{ziman-book72,grosso-book00,mahan-itc06}. Here we briefly summarize only the main results. The current density $\bvec J$ and the heat current (or energy flux density) $\bvec J_Q$ can be written, respectively, as \begin{align} @@ -38,7 +38,7 @@ \section{Theory} [\bvec \sigma \bvec S]_{ij}(\mu,T)&=\frac e T \int_{-\infty}^{+\infty} d\varepsilon \left(-\frac {\partial f(\varepsilon,\mu,T)}{\partial \varepsilon}\right)(\varepsilon-\mu)\Sigma_{ij}(\varepsilon), \label{eq:boltz-sigmas}\\ [\bvec K]_{ij}(\mu,T)&=\frac 1 T \int_{-\infty}^{+\infty} d\varepsilon \left(-\frac {\partial f(\varepsilon,\mu,T)}{\partial \varepsilon}\right)(\varepsilon-\mu)^2 \Sigma_{ij}(\varepsilon),\label{eq:boltz-thermcond} \end{align} -where $[\bvec \sigma \bvec S]$ denotes the product of the two tensors $\bvec \sigma$ and $\bvec S$, $f(\varepsilon,\mu,T)$ is the usual Fermi--Dirac distribution function +where $[\bvec \sigma \bvec S]$ denotes the product of the two tensors $\bvec \sigma$ and $\bvec S$, $f(\varepsilon,\mu,T)$ is the usual Fermi--Dirac distribution function \begin{equation*} f(\varepsilon,\mu,T) = \frac{1}{e^{(\varepsilon-\mu)/K_B T}+1} \end{equation*} @@ -61,16 +61,16 @@ \subsection{{\tt seedname\_boltzdos.dat}} If spin decomposition is required (input flag {\tt spin\_decomp}), further columns are printed, with the spin-up projection of the DOS, followed by spin-down projection. \subsection{{\tt seedname\_tdf.dat}} -OUTPUT. This file contains the Transport Distribution Function (TDF) tensor $\bvec \Sigma$ on a grid of energies. +OUTPUT. This file contains the Transport Distribution Function (TDF) tensor $\bvec \Sigma$ on a grid of energies. The first lines are comments (starting with \# characters) which describe the content of the file. Then, there is a line for each energy $\varepsilon$ on the grid, containing a number of columns. The first is the energy $\varepsilon$, the followings are the components if $\bvec \Sigma(\varepsilon)$ in the following order: $\Sigma_{xx}$, $\Sigma_{xy}$, $\Sigma_{yy}$, $\Sigma_{xz}$, $\Sigma_{yz}$, $\Sigma_{zz}$. If spin decomposition is required (input flag {\tt spin\_decomp}), 12 further columns are provided, with the 6 components of $\bvec \Sigma$ for the spin up, followed by those for the spin down. -The energy $\varepsilon$ is in eV, while $\bvec \Sigma$ is in +The energy $\varepsilon$ is in eV, while $\bvec \Sigma$ is in $\displaystyle\frac{1}{\hbar^2}\cdot\frac{\mathrm{eV}\cdot\mathrm{fs}}{\text{\AA}}$. \subsection{{\tt seedname\_elcond.dat}} -OUTPUT. This file contains the electrical conductivity tensor $\bvec \sigma$ on the grid of $T$ and $\mu$ points. +OUTPUT. This file contains the electrical conductivity tensor $\bvec \sigma$ on the grid of $T$ and $\mu$ points. The first lines are comments (starting with \# characters) which describe the content of the file. Then, there is a line for each $(\mu,T)$ pair, containing 8 columns, which are respectively: $\mu$, $T$, $\sigma_{xx}$, $\sigma_{xy}$, $\sigma_{yy}$, $\sigma_{xz}$, $\sigma_{yz}$, $\sigma_{zz}$. (The tensor is symmetric). @@ -78,7 +78,7 @@ \subsection{{\tt seedname\_elcond.dat}} The chemical potential is in eV, the temperature is in K, and the components of the electrical conductivity tensor ar in SI units, i.e. in 1/$\Omega$/m. \subsection{{\tt seedname\_sigmas.dat}} -OUTPUT. This file contains the tensor $\bvec\sigma\bvec S$, i.e. the product of the electrical conductivity tensor and of the Seebeck coefficient as defined by Eq.~\eqref{eq:boltz-sigmas}, on the grid of $T$ and $\mu$ points. +OUTPUT. This file contains the tensor $\bvec\sigma\bvec S$, i.e. the product of the electrical conductivity tensor and of the Seebeck coefficient as defined by Eq.~\eqref{eq:boltz-sigmas}, on the grid of $T$ and $\mu$ points. The first lines are comments (starting with \# characters) which describe the content of the file. Then, there is a line for each $(\mu,T)$ pair, containing 8 columns, which are respectively: $\mu$, $T$, $(\sigma S)_{xx}$, $(\sigma S)_{xy}$, $(\sigma S)_{yy}$, $(\sigma S)_{xz}$, $(\sigma S)_{yz}$, $(\sigma S)_{zz}$. (The tensor is symmetric). @@ -86,7 +86,7 @@ \subsection{{\tt seedname\_sigmas.dat}} The chemical potential is in eV, the temperature is in K, and the components of the tensor ar in SI units, i.e. in A/m/K. \subsection{{\tt seedname\_seebeck.dat}} -OUTPUT. This file contains the Seebeck tensor $\bvec S$ on the grid of $T$ and $\mu$ points. +OUTPUT. This file contains the Seebeck tensor $\bvec S$ on the grid of $T$ and $\mu$ points. Note that in the code the Seebeck coefficient is defined as zero when the determinant of the electrical conductivity $\bvec \sigma$ is zero. If there is at least one $(\mu, T)$ pair for which $\det \bvec \sigma=0$, a warning is issued on the output file. @@ -104,8 +104,3 @@ \subsection{{\tt seedname\_kappa.dat}} Then, there is a line for each $(\mu,T)$ pair, containing 8 columns, which are respectively: $\mu$, $T$, $K_{xx}$, $K_{xy}$, $K_{yy}$, $K_{xz}$, $K_{yz}$, $K_{zz}$. (The tensor is symmetric). The chemical potential is in eV, the temperature is in K, and the components of the $\bvec K$ tensor are the SI units for the thermal conductivity, i.e. in W/m/K. - - - - - diff --git a/doc/user_guide/faq.tex b/doc/user_guide/faq.tex index 844f56158..09f24fdcc 100644 --- a/doc/user_guide/faq.tex +++ b/doc/user_guide/faq.tex @@ -25,7 +25,7 @@ \subsection{Is \wannier\ free?} Yes! \wannier\ is available for use free-of-charge under the GNU General Public Licence. See the file {\tt LICENSE} that comes with the -\wannier\ distribution or the GNU hopepage at \url{http://www.gnu.org}. +\wannier\ distribution or the GNU hopepage at \url{http://www.gnu.org}. \section{Getting Help} @@ -33,7 +33,7 @@ \subsection{Is there a Tutorial available for \wannier?} Yes! The {\tt examples} directory of the \wannier\ distribution contains input files for a number of tutorial calculations. The {\tt - doc} directory contains the accompanying tutorial handout. + doc} directory contains the accompanying tutorial handout. \subsection{Where do I get support for \wannier?} @@ -49,7 +49,7 @@ \subsection{Where do I get support for \wannier?} \subsection{Is there a mailing list for \wannier?} Yes! You need to register: go to \url{http://www.wannier.org/forum.html} and -follow the instructions. +follow the instructions. \section{Providing Help: Finding and Reporting Bugs} @@ -73,9 +73,9 @@ \subsection{I have got an idea! How do I report a wish?} \subsection{I want to help! How can I contribute to \wannier?} -Great! There's always plenty of functionality to add. Email us -% at {\tt developers@wannier.org} -to let us know about the functionality you'd like to contribute. +Great! There's always plenty of functionality to add. Email us +% at {\tt developers@wannier.org} +to let us know about the functionality you'd like to contribute. \subsection{I like \wannier! Should I donate anything to its authors?} @@ -84,13 +84,13 @@ \subsection{I like \wannier! Should I donate anything to its authors?} arise from your use of \wannier: \begin{quote} -[ref] G. Pizzi, V. Vitale, R. Arita, S. Bl\"ugel, F. Freimuth, G. G\'eranton, - M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Iba\~nez-Azpiroz, - H. Lee, J.M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, - Y. Nohara, Y. Nomura, L. Paulatto, S. Ponc\'e, T. Ponweiser, J. Qiao, - F. Th\"ole, S.S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, +[ref] G. Pizzi, V. Vitale, R. Arita, S. Bl\"ugel, F. Freimuth, G. G\'eranton, + M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Iba\~nez-Azpiroz, + H. Lee, J.M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, + Y. Nohara, Y. Nomura, L. Paulatto, S. Ponc\'e, T. Ponweiser, J. Qiao, + F. Th\"ole, S.S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A.A. Mostofi, J.R. Yates,\\ - Wannier90 as a community code: new features and + Wannier90 as a community code: new features and applications, \emph{J. Phys. Cond. Matt.} {\bf 32}, 165902 (2020)\\ \url{https://doi.org/10.1088/1361-648X/ab51ff} \end{quote} @@ -100,11 +100,11 @@ \subsection{I like \wannier! Should I donate anything to its authors?} \begin{quote} [ref] A.~A.~Mostofi, J.~R.~Yates, G.~Pizzi, Y.-S.~Lee, I.~Souza, D.~Vanderbilt and N.~Marzari,\\ -An updated version of \wannier: +An updated version of \wannier: A Tool for Obtaining Maximally-Localised Wannier Functions, {\it Comput. Phys. Commun.} {\bf 185}, 2309 (2014)\\ \url{http://doi.org/10.1016/j.cpc.2014.05.003} -\end{quote} +\end{quote} \section{Installation} @@ -120,20 +120,20 @@ \subsection{Are there \wannier\ binaries available?} \subsection{Is there anything else I need?} Yes. \wannier\ works on top of an electronic structure -calculation. +calculation. At the time of writing there are public, fully functioning, interfaces between \wannier\ and \pwscf, {\sc abinit} (\url{http://www.abinit.org}), {\sc siesta} (\url{http://www.icmab.es/siesta/}), {\sc VASP} (\url{https://www.vasp.at}), {\sc Wien2k} (\url{http://www.wien2k.at}), -{\sc fleur} (\url{http://www.fleur.de}), {\sc OpenMX} (\url{http://www.openmx-square.org/}), +{\sc fleur} (\url{http://www.fleur.de}), {\sc OpenMX} (\url{http://www.openmx-square.org/}), {\sc GPAW} (\url{https://wiki.fysik.dtu.dk/gpaw/}). -To use -\wannier\ in combination with +To use +\wannier\ in combination with \pwscf\ code (a plane-wave, pseudopotential, density-functional theory -code, which is part of the {\tt quantum-espresso} package) you +code, which is part of the {\tt quantum-espresso} package) you will need to download \pwscf\ from the webpage \url{http://www.quantum-espresso.org}. Then compile \pwscf\ and the \wannier\ interface program {\tt pw2wannier90}. For instructions, please refer to the diff --git a/doc/user_guide/files.tex b/doc/user_guide/files.tex index 5b4488442..f8ff47b84 100644 --- a/doc/user_guide/files.tex +++ b/doc/user_guide/files.tex @@ -32,7 +32,7 @@ \subsection{Units} \item The units (either \verb#ang# (default) or \verb#bohr#) in which the lattice vectors, atomic positions or projection centres are given can be set in the first - line of the blocks + line of the blocks \verb#unit_cell_cart#, \verb#atoms_cart# and \verb#projections#, respectively, in \verb#seedname.win#. \item Energy is always in eV. @@ -68,7 +68,7 @@ \section{{\tt seedname.mmn}} \section{{\tt seedname.amn}} INPUT. Written by the underlying electronic structure code. See -Chapter~\ref{ch:wann-pp} for details. +Chapter~\ref{ch:wann-pp} for details. \section{{\tt seedname.dmn}} INPUT. Read if \verb#site_symmetry = .true.# (symmetry-adapted mode). @@ -93,7 +93,7 @@ \section{{\tt seedname.wout}} \subsection{Header} The header provides some basic information about \wannier, the -authors, the code version and release, and the execution time +authors, the code version and release, and the execution time of the current run. The header looks like the following different (the string might slightly change across different versions): @@ -139,40 +139,40 @@ \subsection{System information} read or inferred from the master input file {\tt seedname.win}. This includes real and reciprocal lattice vectors, atomic positions, k-points, parameters for job control, disentanglement, localisation -and plotting. +and plotting. \begin{verbatim} ------ SYSTEM ------ - + Lattice Vectors (Ang) a_1 3.938486 0.000000 0.000000 a_2 0.000000 3.938486 0.000000 a_3 0.000000 0.000000 3.938486 - + Unit Cell Volume: 61.09251 (Ang^3) - + Reciprocal-Space Vectors (Ang^-1) b_1 1.595330 0.000000 0.000000 b_2 0.000000 1.595330 0.000000 b_3 0.000000 0.000000 1.595330 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Ba 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | Ti 1 0.50000 0.50000 0.50000 | 1.96924 1.96924 1.96924 | . - . + . *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 9 | | Number of input Bloch states : 9 | @@ -188,7 +188,7 @@ \subsection{Nearest-neighbour k-points} This part of the output files provides information on the $\mathrm{b}$-vectors and weights chosen to satisfy the condition of -Eq.~\ref{eq:B1}. +Eq.~\ref{eq:B1}. \begin{verbatim} *---------------------------------- K-MESH ----------------------------------* @@ -230,10 +230,10 @@ \subsection{Disentanglement} +----------------------------------------------------------------------------+ \end{verbatim} -Then, each step of the iterative minimisation of $\omi$ is reported. -\begin{verbatim} - Extraction of optimally-connected subspace - ------------------------------------------ +Then, each step of the iterative minimisation of $\omi$ is reported. +\begin{verbatim} + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS @@ -241,7 +241,7 @@ \subsection{Disentanglement} 2 3.66268867 3.66268867 6.911E-15 0.37 <-- DIS . . - + <<< Delta < 1.000E-10 over 3 iterations >>> <<< Disentanglement convergence criteria satisfied >>> @@ -274,7 +274,7 @@ \subsection{Wannierisation} +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV - + ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52435832 @@ -290,7 +290,7 @@ \subsection{Wannierisation} . . Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62663472 - + 1 -0.313E-02 0.0697660962 12.6266347170 0.34 <-- CONV O_D= 0.0000000 O_OD= 0.1460380 O_TOT= 12.6266347 <-- SPRD Delta: O_D= -0.4530841E-18 O_OD= -0.3133809E-02 O_TOT= -0.3133809E-02 <-- DLTA @@ -301,7 +301,7 @@ \subsection{Wannierisation} . . Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62646411 - + 2 -0.171E-03 0.0188848262 12.6264641055 0.38 <-- CONV O_D= 0.0000000 O_OD= 0.1458674 O_TOT= 12.6264641 <-- SPRD Delta: O_D= -0.2847260E-18 O_OD= -0.1706115E-03 O_TOT= -0.1706115E-03 <-- DLTA @@ -315,7 +315,7 @@ \subsection{Wannierisation} . . Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62645344 - + Spreads (Ang^2) Omega I = 12.480596753 ================ Omega D = 0.000000000 Omega OD = 0.145856689 @@ -360,25 +360,25 @@ \subsection{Wannierisation} O_D= 0.0000000 O_OD= 0.1460380 O_TOT= 12.6266347 <-- SPRD . . - O_D= 0.0000000 O_OD= 0.1458567 O_TOT= 12.6264534 <-- SPRD + O_D= 0.0000000 O_OD= 0.1458567 O_TOT= 12.6264534 <-- SPRD \end{verbatim} which, for each iteration, reports the value of the diagonal and off-diagonal parts of the non-gauge-invariant spread, as well as the total spread, respectively. Recall from Section~\ref{sec:method} that -$\Omega = \omi + \Omega_{\mathrm{D}} + \Omega_{\mathrm{OD}}$. +$\Omega = \omi + \Omega_{\mathrm{D}} + \Omega_{\mathrm{OD}}$. \subsubsection{Wannierisation with selective localization and constrained centres} -For full details of the selectively localised Wannier function (SLWF) method, the reader is -referred to Ref.~\cite{Marianetti}. +For full details of the selectively localised Wannier function (SLWF) method, the reader is +referred to Ref.~\cite{Marianetti}. When using the SLWF method, only a few things change in the output file -and in general the same principles described above will apply. -In particular, when minimising the spread with respect to the degrees of freedom of only a subset -of functions, it is not possible to cast the total spread functional $\Omega$ as a sum of a +and in general the same principles described above will apply. +In particular, when minimising the spread with respect to the degrees of freedom of only a subset +of functions, it is not possible to cast the total spread functional $\Omega$ as a sum of a gauge-invariant part and a gauge-dependent part. Instead, one has $\Omega^{'} = \Omega_{\mathrm{IOD}} + \Omega_{\mathrm{D}}$, where $$\Omega^{'} = \sum_{n=1}^{J'0$. +where $g_s\approx 2$ and we chose $e>0$. \section{{\tt gyrotropic\_task=-dos}: the density of states } @@ -111,10 +111,10 @@ \section{{\tt gyrotropic\_task=-noa}: the interband contributionto the natural o \re\,\gamma_{abc}^{\mathrm{inter}}(\ww)=\frac{e^2}{\varepsilon_0\hbar^2} \int[d\kk] \sum_{n,l}^{o,e}\, -\Bigl[ \frac{1}{\ww_{ln}^2-\ww^2} +\Bigl[ \frac{1}{\ww_{ln}^2-\ww^2} \re\left(A_{ln}^bB_{nl}^{ac}-A_{ln}^aB_{nl}^{bc}\right) \\ --\frac{3\ww_{ln}^2-\ww^2}{(\ww_{ln}^2-\ww^2)^2} -\partial_c(E_l+E_n)\im\left(A_{nl}^aA_{ln}^b\right) +-\frac{3\ww_{ln}^2-\ww^2}{(\ww_{ln}^2-\ww^2)^2} +\partial_c(E_l+E_n)\im\left(A_{nl}^aA_{ln}^b\right) \Bigr]. \label{eq:gamma-inter} \end{multline} @@ -157,4 +157,3 @@ \section{{\tt gyrotropic\_task=-noa}: the interband contributionto the natural o \section{{\tt gyrotropic\_task=-spin}: compute also the spin component of NOA and KME } Unless this task is specified, only the orbital contributions are calcuated in NOA and KME, thus contributions from \eqs{m-spin}{B-ac-spin} are omitted. - diff --git a/doc/user_guide/interpolation.tex b/doc/user_guide/interpolation.tex index e8e136d3b..430b4effc 100644 --- a/doc/user_guide/interpolation.tex +++ b/doc/user_guide/interpolation.tex @@ -1,80 +1,80 @@ %!TEX root=./user_guide.tex \chapter{\label{chap:interpolation}Some notes on the interpolation} -In \wannier{} v.2.1, a new flag {\tt use\_ws\_distance} has been +In \wannier{} v.2.1, a new flag {\tt use\_ws\_distance} has been introduced (and it is set to {\tt .true.} by default since -version v3.0). Setting it to {\tt .false.} reproduces the +version v3.0). Setting it to {\tt .false.} reproduces the ``standard'' behavior of \wannier{} in v.2.0.1 and earlier, while setting it to {\tt .true.} changes the interpolation method as described below. In general, this allows a smoother interpolation, helps reducing (a bit) the number of $k-$points required for interpolation, -and reproduces the band structure of large supercells sampled at $\Gamma$ -only (setting it to {\tt .false.} produces instead flat bands, which +and reproduces the band structure of large supercells sampled at $\Gamma$ +only (setting it to {\tt .false.} produces instead flat bands, which might instead be the intended behaviour for small molecules carefully placed at the centre of the cell). The core idea rests on the fact that the Wannier functions $w_{n\bvec{R}}(\bvec{r})$ -that we build from $N\times M\times L$ $k-$points are actually periodic -over a supercell of size $N\times M\times L$, but when you use -them to interpolate you want them to be \emph{zero} outside this supercell. -In 1D it is pretty obvious want we mean here, but in 3D what you really -want that they are zero outside the Wigner--Seitz cell of the +that we build from $N\times M\times L$ $k-$points are actually periodic +over a supercell of size $N\times M\times L$, but when you use +them to interpolate you want them to be \emph{zero} outside this supercell. +In 1D it is pretty obvious want we mean here, but in 3D what you really +want that they are zero outside the Wigner--Seitz cell of the $N\times M\times L$ superlattice. -The best way to impose this condition is to check that every real-space -distance that enters in the $R\to k$ Fourier transform is the shortest possible -among all the $N\times M\times L-$periodic equivalent copies. +The best way to impose this condition is to check that every real-space +distance that enters in the $R\to k$ Fourier transform is the shortest possible +among all the $N\times M\times L-$periodic equivalent copies. -If the distances were between unit cells, this would be trivial, but the -distances are between Wannier functions which are not centred on $\bvec R=0$. +If the distances were between unit cells, this would be trivial, but the +distances are between Wannier functions which are not centred on $\bvec R=0$. Hence, when you want to consider the matrix element of a generic operator $\bvec O$ -(i.e., the Hamiltonian) $\langle w_{i\bvec 0}(\bvec{r})|\bvec{O}|w_{j\bvec{R}}(\bvec{r})\rangle$ -you must take in account that the centre $\bvec{\tau}_i$ of $w_{i\bvec 0}(\bvec{r})$ may +(i.e., the Hamiltonian) $\langle w_{i\bvec 0}(\bvec{r})|\bvec{O}|w_{j\bvec{R}}(\bvec{r})\rangle$ +you must take in account that the centre $\bvec{\tau}_i$ of $w_{i\bvec 0}(\bvec{r})$ may be very far away from $\bvec{0}$ and the centre $\bvec{\tau}_j$ of $w_{j\bvec{R}}(\bvec{r})$ may be very far away from $\bvec{R}$. -There are many way to find the shortest possible distance between $w_{i\bvec{0}}(\bvec{r})$ and +There are many way to find the shortest possible distance between $w_{i\bvec{0}}(\bvec{r})$ and $w_{j\bvec{R}}(\bvec{r}-\bvec{R})$, the one used here is to consider the distance $\bvec{d}_{ij\bvec{R}} = \bvec{\tau}_i - (\bvec{\tau}_j+\bvec{R})$ and all its superlattice periodic equivalents -$\bvec{d}_{ij\bvec{R}}+ \bvec{\tilde R}_{nml}$, with +$\bvec{d}_{ij\bvec{R}}+ \bvec{\tilde R}_{nml}$, with $\bvec{\tilde R}_{nml} = (Nn\bvec{a}_1 + Mm\bvec{a}_2 + Ll\bvec{a}_3)$ and $n,l,m = {-L,-L+1,...0,...,L-1,L}$, with $L$ controlled by the parameter {\tt ws\_search\_size}. Then, \begin{enumerate} -\item if $\bvec{d}_{ij\bvec{R}}+ \bvec{\tilde R}_{nml}$ is inside the +\item if $\bvec{d}_{ij\bvec{R}}+ \bvec{\tilde R}_{nml}$ is inside the $N\times M \times L$ super-WS cell, then it is the shortest, take it and quit \item if it is outside the WS, then it is not the shortest, throw it away -\item if it is on the border/corner of the WS then it is the shortest, but there +\item if it is on the border/corner of the WS then it is the shortest, but there are other choices of $(n,m,l)$ which are equivalent, find all of them \end{enumerate} In all distance comparisons, a small but finite tolerance is considered, which can be controlled with the parameter {\tt ws\_distance\_tol}. -Because of how the Fourier transform is defined in the \wannier{} code (not the only -possible choice) it is only $\bvec{R}+\bvec{\tilde R}_{nml}$ -that enters the exponential, but you still have to consider the distance -among the actual centres of the Wannier functions. Using -the centres of the unit-cell to which the Wannier functions belong +Because of how the Fourier transform is defined in the \wannier{} code (not the only +possible choice) it is only $\bvec{R}+\bvec{\tilde R}_{nml}$ +that enters the exponential, but you still have to consider the distance +among the actual centres of the Wannier functions. Using +the centres of the unit-cell to which the Wannier functions belong is not enough (but is easier, and saves you one index). -Point 3 is not stricly necessary, but using it helps enforcing the -symmetry of the system in the resulting band structure. You -will get some small but evident symmetry breaking in the band +Point 3 is not stricly necessary, but using it helps enforcing the +symmetry of the system in the resulting band structure. You +will get some small but evident symmetry breaking in the band plots if you just pick one of the equivalent $\bvec{\tilde R}$ vectors. Note that in some cases, all this procedure does absolutely nothing, -for instance if all the Wannier function centres are very close to 0 +for instance if all the Wannier function centres are very close to 0 (e.g., a molecule carefully placed in the periodic cell). In some other cases, the effect may exist but be imperceptible. E.g., -if you use a very fine grid of $k-$points, even if you don't centre -each functions perfectly, the periodic copies will still be so far away -that the change in centre applied with $\tt use\_ws\_distance$ does not matter. +if you use a very fine grid of $k-$points, even if you don't centre +each functions perfectly, the periodic copies will still be so far away +that the change in centre applied with $\tt use\_ws\_distance$ does not matter. When instead you use few $k-$points, activating the $\tt use\_ws\_distance$ may help a lot in avoiding spurious oscillations of the band structure diff --git a/doc/user_guide/other_thoughts.tex b/doc/user_guide/other_thoughts.tex index 730b80358..9860c07d8 100644 --- a/doc/user_guide/other_thoughts.tex +++ b/doc/user_guide/other_thoughts.tex @@ -22,7 +22,7 @@ \chapter{Other thoughts} The code will need LAPACK, BLAS and FFT libraries. While some systems package these with the compilers other don't (such as g95). We don't use -very many routines from these libraries so we +very many routines from these libraries so we might be able to package them in with the wannier code; for those that -don't want the hassle +don't want the hassle of making their own libraries. Pwscf does this. diff --git a/doc/user_guide/overview.fig b/doc/user_guide/overview.fig index 24ee64f47..85d1d9c57 100644 --- a/doc/user_guide/overview.fig +++ b/doc/user_guide/overview.fig @@ -2,7 +2,7 @@ Landscape Center Inches -Letter +Letter 100.00 Single -2 diff --git a/doc/user_guide/overview.tex b/doc/user_guide/overview.tex index 035d541c6..b71a62341 100644 --- a/doc/user_guide/overview.tex +++ b/doc/user_guide/overview.tex @@ -5,65 +5,65 @@ \section*{Getting Help} be found at \url{http://www.wannier.org}. The development version may be cloned/downloaded from the -official repository of the \wannier\ code on GitHub +official repository of the \wannier\ code on GitHub (see \url{https://github.com/wannier-developers/wannier90}). There is a \wannier\ mailing list for discussing issues in the development, theory, coding and algorithms pertinent to MLWF. You can register for this mailing list by following the links at \url{http://www.wannier.org/forum.html}. -Alternatively, for technical issues about the \wannier\ code, -check the official repository of \wannier\ on GitHub +Alternatively, for technical issues about the \wannier\ code, +check the official repository of \wannier\ on GitHub where you may raise issues or ask questions about about its functionalities. Finally, many frequently asked questions are answered in Appendix~\ref{chap:faq}. An expanded FAQ session may be -found on the Wiki page of the GitHub repository at -\url{https://github.com/wannier-developers/wannier90/wiki/FAQ}. +found on the Wiki page of the GitHub repository at +\url{https://github.com/wannier-developers/wannier90/wiki/FAQ}. \section*{Citation} We ask that you acknowledge the use of \wannier\ in any publications arising from the use of this code through the following reference \begin{quote} - [ref] G. Pizzi, V. Vitale, R. Arita, S. Bl\"ugel, F. Freimuth, G. G\'eranton, - M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Iba\~nez-Azpiroz, - H. Lee, J.M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, - Y. Nohara, Y. Nomura, L. Paulatto, S. Ponc\'e, T. Ponweiser, J. Qiao, - F. Th\"ole, S.S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, + [ref] G. Pizzi, V. Vitale, R. Arita, S. Bl\"ugel, F. Freimuth, G. G\'eranton, + M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Iba\~nez-Azpiroz, + H. Lee, J.M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, + Y. Nohara, Y. Nomura, L. Paulatto, S. Ponc\'e, T. Ponweiser, J. Qiao, + F. Th\"ole, S.S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A.A. Mostofi, J.R. Yates,\\ - Wannier90 as a community code: new features and + Wannier90 as a community code: new features and applications, \emph{J. Phys. Cond. Matt.} {\bf 32}, 165902 (2020)\\ \url{https://doi.org/10.1088/1361-648X/ab51ff} \end{quote} - -If you are using versions 2.x of the code, cite instead: + +If you are using versions 2.x of the code, cite instead: \begin{quote} [ref] A.~A.~Mostofi, J.~R.~Yates, G.~Pizzi, Y.-S.~Lee, I.~Souza, D.~Vanderbilt and N.~Marzari,\\ -An updated version of \wannier: +An updated version of \wannier: A Tool for Obtaining Maximally-Localised Wannier Functions, {\it Comput. Phys. Commun.} {\bf 185}, 2309 (2014)\\ \url{http://dx.doi.org/10.1016/j.cpc.2014.05.003} %%\url{http://www.wannier.org/} -\end{quote} +\end{quote} It would also be appropriate to cite the original articles:\\\\ Maximally localized generalized Wannier functions for composite - energy bands,\\ + energy bands,\\ N. Marzari and D. Vanderbilt, {\it Phys. Rev. B} {\bf 56}, 12847 (1997)\\\\ Maximally localized Wannier functions for entangled energy bands,\\ I. Souza, N. Marzari and D. Vanderbilt, {\it Phys. Rev. B} {\bf 65}, 035109 (2001) \section*{Credits} -The Wannier90 Developer Group includes Giovanni Pizzi (EPFL, CH), +The Wannier90 Developer Group includes Giovanni Pizzi (EPFL, CH), Valerio Vitale (Cambridge, GB), David Vanderbilt (Rutgers University, US), Nicola Marzari (EPFL, CH), Ivo Souza (Universidad del Pais Vasco, ES), -Arash A. Mostofi (Imperial College London, GB), and +Arash A. Mostofi (Imperial College London, GB), and Jonathan R. Yates (University of Oxford, GB). The present release of \wannier\ was written by the Wannier90 Developer Group together @@ -92,7 +92,7 @@ \section*{Credits} Ma\l{}gorzata Wierzbowska (Polish Academy of Science, PL). Contributors to the code include: -Daniel Aberg (w90pov code), +Daniel Aberg (w90pov code), Lampros Andrinopoulos (w90vdw code), Pablo Aguado Puente (gyrotropic routines), Raffaello Bianco (k-slice plotting), @@ -137,7 +137,7 @@ \section*{Credits} \section*{Licence} All the material in this distribution is free software; you can -redistribute it and/or +redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. @@ -150,6 +150,3 @@ \section*{Licence} You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. - - - diff --git a/doc/user_guide/parameters.tex b/doc/user_guide/parameters.tex index 17e634b4a..563dceae3 100644 --- a/doc/user_guide/parameters.tex +++ b/doc/user_guide/parameters.tex @@ -290,7 +290,7 @@ \section{Keyword List} \new{\sc write\_hr} & L & \new{Write the Hamiltonian in the WF basis} \\ \new{\sc write\_rmn } & L & \new{Write the position operator in the WF basis} \\ \new{\sc write\_bvec } & L & \new{Write to file the matrix elements of the bvectors and their weights} \\ -\new{\sc write\_tb } & L & \new{Write lattice vectors, +\new{\sc write\_tb } & L & \new{Write lattice vectors, Hamiltonian, and position operator in WF basis} \\ {\sc hr\_cutoff} & P & Cut-off for the absolute value of the Hamiltonian \\ {\sc dist\_cutoff} & P & Cut-off for the distance between WF \\ @@ -636,7 +636,7 @@ \section{Projection} %\section{Constrains on centres} % -%The constrained centres block defines the target positions, in fractional co-ordinates, for the OWFs whose centres are meant to be constrained. +%The constrained centres block defines the target positions, in fractional co-ordinates, for the OWFs whose centres are meant to be constrained. % %The block below shows all possible ways of setting the constraints. In particular, assuming $J'=5.win#: \noindent \verb#Begin Projections#\\ -\verb#[units]#\\ +\verb#[units]#\\ %%\verb#site:ang_mtm:zaxis:xaxis:radial:zona:box-size#\\ \verb#site:ang_mtm:zaxis:xaxis:radial:zona#\\ \verb# #\vdots\\ @@ -59,7 +59,7 @@ \section{Specification of projections in {\tt seedname.win}} \noindent \verb#units#:\\ Optional. Either \verb#Ang# or \verb#Bohr# to specify whether the -projection centres +projection centres specified in this block (if given in Cartesian co-ordinates) are in units of Angstrom or Bohr, respectively. The default value is \verb#Ang#. @@ -83,14 +83,14 @@ \section{Specification of projections in {\tt seedname.win}} \verb#l=-3 # or \verb# sp3# -- four sp$^{3}$ hybrids\\ Specific hybrid orbitals may be specified as follows:\\ \verb#l=-3,mr=1,3 # or \verb# sp3-1,sp3-3# -- two specific sp$^{3}$ hybrids\\ - Multiple states may be specified by separating with + Multiple states may be specified by separating with `\verb#;#', e.g.,\\ \verb#sp3;l=0 # or \verb# l=-3;l=0# -- four sp$^{3}$ hybrids and one s orbital \noindent \verb#zaxis# (optional):\\ \verb#z=1,1,1# -- set the $z$-axis to be in the (1,1,1) direction. Default -is \verb#z=0,0,1# +is \verb#z=0,0,1# \noindent \verb#xaxis# (optional):\\ @@ -102,7 +102,7 @@ \section{Specification of projections in {\tt seedname.win}} \verb#r=2# -- use a radial function with one node (ie second highest pseudostate with that angular momentum). Default is \verb#r=1#. Radial functions associated with different values of -\verb#r# should be orthogonal to each other. +\verb#r# should be orthogonal to each other. \noindent \verb#zona# (optional):\\ @@ -114,7 +114,7 @@ \section{Specification of projections in {\tt seedname.win}} %%\verb#box-size# (optional):\\ %%\verb#b=2.0# -- the linear dimension of the real-space %%box (or sphere) for calculating the overlap -%%$\langle\psi_{m\mathbf{k}}|\phi_{n}\rangle$ of a wavefunction with the +%%$\langle\psi_{m\mathbf{k}}|\phi_{n}\rangle$ of a wavefunction with the %%localised projection function. Units are always in Angstrom. Default %%is \verb#b=1.0#. This feature is not currently used. @@ -146,14 +146,14 @@ \section{Spinor Projections} states where, for complete flexibility, it is also possible to set the local spin quantisation axis. -Note, however, that this feature requires a recent version of the +Note, however, that this feature requires a recent version of the interface between the ab-initio code and Wannier90 (i.e., written after -the release of the 2.0 version, in October 2013) supporting -spinor projections. +the release of the 2.0 version, in October 2013) supporting +spinor projections. \noindent \verb#Begin Projections#\\ -\verb#[units]#\\ +\verb#[units]#\\ \verb#site:ang_mtm:zaxis:xaxis:radial:zona(spin)[quant_dir]#\\ \verb# #\vdots\\ \verb#End Projections# @@ -165,13 +165,13 @@ \section{Spinor Projections} Choose projection onto `up' or `down' states\\ \verb#u# -- project onto `up' states.\\ \verb#d# -- project onto `down' states.\\ - Default is \verb#u,d# + Default is \verb#u,d# \noindent \verb#quant_dir# (optional):\\ \verb#1,0,0# -- set the spin quantisation axis to be in the (1,0,0) direction. Default -is \verb#0,0,1# +is \verb#0,0,1# \noindent @@ -179,16 +179,16 @@ \section{Spinor Projections} \begin{itemize} \item 18 projections on an iron site -\verb#Fe:sp3d2;dxy;dxx;dyz# +\verb#Fe:sp3d2;dxy;dxx;dyz# \item same as above \verb#Fe:sp3d2;dxy;dxx;dyz(u,d)# - + \item same as above \verb#Fe:sp3d2;dxy;dxz;dyz(u,d)[0,0,1]# - + \item same as above but quantisation axis is now x \verb#Fe:sp3d2;dxy;dxz;dyz(u,d)[1,0,0]# @@ -196,11 +196,11 @@ \section{Spinor Projections} \item now only 9 projections onto up states \verb#Fe:sp3d2;dxy;dxz;dyz(u)# - + \item 9 projections onto up-states and 3 on down \verb#Fe:sp3d2;dxy;dxz;dyz(u) #\\ -\verb#Fe:dxy;dxz;dyz(d)# +\verb#Fe:dxy;dxz;dyz(d)# \item projections onto alternate spin states for two lattice sites (Cr1, Cr2) @@ -242,13 +242,13 @@ \section{Orbital Definitions} \label{sec:orbital-defs} The angular functions $\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)$ associated with particular values of $l$ and $m_{\mathrm{r}}$ are given -in Tables~\ref{tab:angular} and \ref{tab:hybrids}. +in Tables~\ref{tab:angular} and \ref{tab:hybrids}. The radial functions $R_{\mathrm{r}}(r)$ associated with different values of $r$ should be orthogonal. One choice would be to take the set of solutions to the radial part of the hydrogenic Schr\"{o}dinger equation for $l=0$, i.e., the radial parts of the 1s, -2s, 3s\ldots\ orbitals, which are given in Table~\ref{tab:radial}. +2s, 3s\ldots\ orbitals, which are given in Table~\ref{tab:radial}. \begin{table} @@ -256,15 +256,15 @@ \section{Orbital Definitions} \label{sec:orbital-defs} \begin{tabular}{|cccc|} \hline\hline &&&\\ -$l$ & $m_{\mathrm{r}}$ & Name & $\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)$ \\ +$l$ & $m_{\mathrm{r}}$ & Name & $\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)$ \\ &&&\\\hline&&&\\ - 0 & 1 & \verb#s# & $\frac{1}{\sqrt{4\pi}}$ \\ + 0 & 1 & \verb#s# & $\frac{1}{\sqrt{4\pi}}$ \\ &&&\\\hline&&&\\ 1 & 1 & \verb#pz# & $\sqrt{\frac{3}{4\pi}}\cos\theta$ \\ &&&\\ 1 & 2 & \verb#px# & $\sqrt{\frac{3}{4\pi}}\sin\theta\cos\varphi$ \\ &&&\\ - 1 & 3 & \verb#py# & $\sqrt{\frac{3}{4\pi}}\sin\theta\sin\varphi$ \\ + 1 & 3 & \verb#py# & $\sqrt{\frac{3}{4\pi}}\sin\theta\sin\varphi$ \\ &&&\\\hline&&&\\ 2 & 1 & \verb#dz2# & $\sqrt{\frac{5}{16\pi}}(3\cos^{2}\theta -1)$ \\ @@ -281,25 +281,25 @@ \section{Orbital Definitions} \label{sec:orbital-defs} 2 & 5 & \verb#dxy# & $\sqrt{\frac{15}{16\pi}}\sin^{2}\theta\sin2\varphi$ \\ &&&\\\hline&&&\\ - 3 & 1 & \verb#fz3# & + 3 & 1 & \verb#fz3# & $\frac{\sqrt{7}}{4\sqrt{\pi}}(5\cos^{3}\theta-3\cos\theta)$ \\ &&&\\ - 3 & 2 & \verb#fxz2# & + 3 & 2 & \verb#fxz2# & $\frac{\sqrt{21}}{4\sqrt{2\pi}}(5\cos^{2}\theta-1)\sin\theta\cos\varphi$\\ &&&\\ - 3 & 3 & \verb#fyz2# & + 3 & 3 & \verb#fyz2# & $\frac{\sqrt{21}}{4\sqrt{2\pi}}(5\cos^{2}\theta-1)\sin\theta\sin\varphi$\\ &&&\\ - 3 & 4 & \verb#fz(x2-y2)# & + 3 & 4 & \verb#fz(x2-y2)# & $\frac{\sqrt{105}}{4\sqrt{\pi}}\sin^{2}\theta\cos\theta\cos2\varphi$\\ &&&\\ - 3 & 5 & \verb#fxyz# & + 3 & 5 & \verb#fxyz# & $\frac{\sqrt{105}}{4\sqrt{\pi}}\sin^{2}\theta\cos\theta\sin2\varphi$\\ &&&\\ - 3 & 6 & \verb#fx(x2-3y2)# & + 3 & 6 & \verb#fx(x2-3y2)# & $\frac{\sqrt{35}}{4\sqrt{2\pi}}\sin^{3}\theta(\cos^{2}\varphi-3\sin^{2}\varphi)\cos\varphi$\\ &&&\\ - 3 & 7 & \verb#fy(3x2-y2)# & + 3 & 7 & \verb#fy(3x2-y2)# & $\frac{\sqrt{35}}{4\sqrt{2\pi}}\sin^{3}\theta(3\cos^{2}\varphi-\sin^{2}\varphi)\sin\varphi$\\ &&&\\\hline\hline \end{tabular} @@ -317,38 +317,38 @@ \section{Orbital Definitions} \label{sec:orbital-defs} \begin{tabular}{|cccc|} \hline\hline &&&\\ -$l$ & $m_{\mathrm{r}}$ & Name & $\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)$ \\ +$l$ & $m_{\mathrm{r}}$ & Name & $\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)$ \\ &&&\\\hline&&&\\ - $-$1 & 1 & \verb#sp-1# & + $-$1 & 1 & \verb#sp-1# & $\frac{1}{\sqrt{2}}$\verb#s# $+\frac{1}{\sqrt{2}}$\verb#px# \\ &&&\\ - $-$1 & 2 & \verb#sp-2# & + $-$1 & 2 & \verb#sp-2# & $\frac{1}{\sqrt{2}}$\verb#s# $-\frac{1}{\sqrt{2}}$\verb#px# \\ &&&\\\hline&&&\\ - $-$2 & 1 & \verb#sp2-1# & + $-$2 & 1 & \verb#sp2-1# & $\frac{1}{\sqrt{3}}$\verb#s# $-\frac{1}{\sqrt{6}}$\verb#px# -$+\frac{1}{\sqrt{2}}$\verb#py# \\ +$+\frac{1}{\sqrt{2}}$\verb#py# \\ &&&\\ - $-$2 & 2 & \verb#sp2-2# & + $-$2 & 2 & \verb#sp2-2# & $\frac{1}{\sqrt{3}}$\verb#s# $-\frac{1}{\sqrt{6}}$\verb#px# -$-\frac{1}{\sqrt{2}}$\verb#py# \\ +$-\frac{1}{\sqrt{2}}$\verb#py# \\ &&&\\ - $-$2 & 3 & \verb#sp2-3# & + $-$2 & 3 & \verb#sp2-3# & $\frac{1}{\sqrt{3}}$\verb#s# $+\frac{2}{\sqrt{6}}$\verb#px# \\ &&&\\\hline&&&\\ - $-$3 & 1 & \verb#sp3-1# & -$\frac{1}{2}$(\verb#s# $+$ \verb#px# $+$ \verb#py# $+$ \verb#pz#) \\ + $-$3 & 1 & \verb#sp3-1# & +$\frac{1}{2}$(\verb#s# $+$ \verb#px# $+$ \verb#py# $+$ \verb#pz#) \\ &&&\\ - $-$3 & 2 & \verb#sp3-2# & -$\frac{1}{2}$(\verb#s# $+$ \verb#px# $-$ \verb#py# $-$ \verb#pz#) \\ + $-$3 & 2 & \verb#sp3-2# & +$\frac{1}{2}$(\verb#s# $+$ \verb#px# $-$ \verb#py# $-$ \verb#pz#) \\ &&&\\ - $-$3 & 3 & \verb#sp3-3# & -$\frac{1}{2}$(\verb#s# $-$ \verb#px# $+$ \verb#py# $-$ \verb#pz#) \\ + $-$3 & 3 & \verb#sp3-3# & +$\frac{1}{2}$(\verb#s# $-$ \verb#px# $+$ \verb#py# $-$ \verb#pz#) \\ &&&\\ - $-$3 & 4 & \verb#sp3-4# & -$\frac{1}{2}$(\verb#s# $-$ \verb#px# $-$ \verb#py# $+$ \verb#pz#) \\ + $-$3 & 4 & \verb#sp3-4# & +$\frac{1}{2}$(\verb#s# $-$ \verb#px# $-$ \verb#py# $+$ \verb#pz#) \\ &&&\\\hline&&&\\ - $-$4 & 1 & \verb#sp3d-1# & + $-$4 & 1 & \verb#sp3d-1# & $\frac{1}{\sqrt{3}}$\verb#s# $-\frac{1}{\sqrt{6}}$\verb#px# $+\frac{1}{\sqrt{2}}$\verb#py#\\ &&&\\ @@ -359,33 +359,33 @@ \section{Orbital Definitions} \label{sec:orbital-defs} $-$4 & 3 & \verb#sp3d-3# & $\frac{1}{\sqrt{3}}$\verb#s# $+\frac{2}{\sqrt{6}}$\verb#px#\\ &&&\\ - $-$4 & 4 & \verb#sp3d-4# & + $-$4 & 4 & \verb#sp3d-4# & $\frac{1}{\sqrt{2}}$\verb#pz# $+\frac{1}{\sqrt{2}}$\verb#dz2#\\ &&&\\ - $-$4 & 5 & \verb#sp3d-5# & + $-$4 & 5 & \verb#sp3d-5# & $-\frac{1}{\sqrt{2}}$\verb#pz# $+\frac{1}{\sqrt{2}}$\verb#dz2#\\ &&&\\\hline&&&\\ - $-$5 & 1 & \verb#sp3d2-1# & + $-$5 & 1 & \verb#sp3d2-1# & $\frac{1}{\sqrt{6}}\verb#s#-\frac{1}{\sqrt{2}}\verb#px# -\frac{1}{\sqrt{12}}\verb#dz2#+\frac{1}{2}\verb#dx2-y2#$ \\ &&&\\ - $-$5 & 2 & \verb#sp3d2-2# & + $-$5 & 2 & \verb#sp3d2-2# & $\frac{1}{\sqrt{6}}\verb#s#+\frac{1}{\sqrt{2}}\verb#px# -\frac{1}{\sqrt{12}}\verb#dz2#+\frac{1}{2}\verb#dx2-y2#$ \\ &&&\\ - $-$5 & 3 & \verb#sp3d2-3# & + $-$5 & 3 & \verb#sp3d2-3# & $\frac{1}{\sqrt{6}}\verb#s#-\frac{1}{\sqrt{2}}\verb#py# -\frac{1}{\sqrt{12}}\verb#dz2#-\frac{1}{2}\verb#dx2-y2#$ \\ &&&\\ - $-$5 & 4 & \verb#sp3d2-4# & + $-$5 & 4 & \verb#sp3d2-4# & $\frac{1}{\sqrt{6}}\verb#s#+\frac{1}{\sqrt{2}}\verb#py# -\frac{1}{\sqrt{12}}\verb#dz2#-\frac{1}{2}\verb#dx2-y2#$ \\ &&&\\ - $-$5 & 5 & \verb#sp3d2-5# & + $-$5 & 5 & \verb#sp3d2-5# & $\frac{1}{\sqrt{6}}\verb#s#-\frac{1}{\sqrt{2}}\verb#pz# +\frac{1}{\sqrt{3}}\verb#dz2#$ \\ &&&\\ - $-$5 & 6 & \verb#sp3d2-6# & + $-$5 & 6 & \verb#sp3d2-6# & $\frac{1}{\sqrt{6}}\verb#s#+\frac{1}{\sqrt{2}}\verb#pz# +\frac{1}{\sqrt{3}}\verb#dz2#$ \\ &&&\\\hline\hline @@ -416,7 +416,7 @@ \section{Orbital Definitions} \label{sec:orbital-defs} &\\\hline\hline \end{tabular} \caption{ One possible choice for the radial functions - $R_{\mathrm{r}}(r)$ associated with different values of + $R_{\mathrm{r}}(r)$ associated with different values of $r$: the set of solutions to the radial part of the hydrogenic Schr\"{o}dinger equation for $l=0$, i.e., the radial parts of the 1s, @@ -429,9 +429,9 @@ \section{Orbital Definitions} \label{sec:orbital-defs} \section{Projections via the SCDM-\textbf{k} method in pw2wannier90} For many systems, such as aperiodic systems, crystals with defects, or novel materials with complex band structure, it may be extremely hard to identify \emph{a-priori} a good initial guess for the projection functions used to generate the $A_{mn}^{(\mathbf{k})}$ matrices. In these cases, one can use a different approach, known as the SCDM-\textbf{k} method\cite{LinLin-ArXiv2017}, based on a QR factorization with column pivoting (QRCP) of the density matrix from the self-consistent field calculation, which allows one to avoid the tedious step of specifying a projection block altogether, hence to avoid . This method is robust in generating well localised function with the correct spatial orientations and in general in finding the global minimum of the spread functional $\Omega$. Any electronic-structure code should in principle be able to implement the SCDM-\textbf{k} method within their interface with Wannier90, however at the moment (develop branch on the GitHub repository July 2019) only the Quantum ESPRESSO package has this capability implemented in the \texttt{pw2wannier90} interface program. Moreover, the \texttt{pw2wannier90} interface program supports also the SCDM-\textbf{k} method for spin-noncollinear systems. - The SCDM-\textbf{k} can operate in two modes: + The SCDM-\textbf{k} can operate in two modes: \begin{enumerate} -\item In isolation, i.e., without performing a subsequent Wannier90 optimisation (not recommended). This can be achieved by setting {\tt num\_iter=0} and {\tt dis\_num\_iter=0} in the \verb#.win# input file. The rationale behind this is that in general the projection functions obtained with the SCDM-\textbf{k} are already well localised with the correct spatial orientations. However, the spreads of the resulting functions are usually larger than the MLWFs ones. +\item In isolation, i.e., without performing a subsequent Wannier90 optimisation (not recommended). This can be achieved by setting {\tt num\_iter=0} and {\tt dis\_num\_iter=0} in the \verb#.win# input file. The rationale behind this is that in general the projection functions obtained with the SCDM-\textbf{k} are already well localised with the correct spatial orientations. However, the spreads of the resulting functions are usually larger than the MLWFs ones. \item In combination with the Marzari-Vanderbilt (recommended option). In this case, the SCDM-\textbf{k} is only used to generate the initial $A_{mn}^{(\mathbf{k})}$ matrices as a replacement scheme for the projection block. \end{enumerate} diff --git a/doc/user_guide/sample_input_files.tex b/doc/user_guide/sample_input_files.tex index 95123e006..5f4c5ca31 100644 --- a/doc/user_guide/sample_input_files.tex +++ b/doc/user_guide/sample_input_files.tex @@ -4,8 +4,8 @@ \chapter{Sample Input Files}\label{chap:files} \section{Master input file: {\tt seedname.win}}\label{winfile} \begin{verbatim} -num_wann : 4 -mp_grid : 4 4 4 +num_wann : 4 +mp_grid : 4 4 4 num_iter : 100 postproc_setup : true @@ -50,10 +50,10 @@ \section{Master input file: {\tt seedname.win}}\label{winfile} \section{{\tt seedname.nnkp}}\label{nnkp-file} Running \wannier\ on the above input file would generate the -following \verb#nnkp# file: +following \verb#nnkp# file: \begin{verbatim} -File written on 9Feb2006 at 15:13: 9 +File written on 9Feb2006 at 15:13: 9 calc_only_A : F @@ -71,39 +71,39 @@ \section{{\tt seedname.nnkp}}\label{nnkp-file} begin kpoints 64 - 0.00000 0.00000 0.00000 - 0.00000 0.25000 0.00000 - 0.00000 0.50000 0.00000 - 0.00000 0.75000 0.00000 - 0.25000 0.00000 0.00000 + 0.00000 0.00000 0.00000 + 0.00000 0.25000 0.00000 + 0.00000 0.50000 0.00000 + 0.00000 0.75000 0.00000 + 0.25000 0.00000 0.00000 . . . - 0.50000 0.75000 0.75000 - 0.75000 0.00000 0.75000 - 0.75000 0.25000 0.75000 - 0.75000 0.50000 0.75000 - 0.75000 0.75000 0.75000 + 0.50000 0.75000 0.75000 + 0.75000 0.00000 0.75000 + 0.75000 0.25000 0.75000 + 0.75000 0.50000 0.75000 + 0.75000 0.75000 0.75000 end kpoints begin projections 8 - -0.12500 -0.12500 -0.12500 0 1 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 - -0.12500 -0.12500 -0.12500 1 1 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 - -0.12500 -0.12500 -0.12500 1 2 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 - -0.12500 -0.12500 -0.12500 1 3 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 - 0.12500 0.12500 0.12500 0 1 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 - 0.12500 0.12500 0.12500 1 1 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 - 0.12500 0.12500 0.12500 1 2 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 - 0.12500 0.12500 0.12500 1 3 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + -0.12500 -0.12500 -0.12500 0 1 1 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + -0.12500 -0.12500 -0.12500 1 1 1 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + -0.12500 -0.12500 -0.12500 1 2 1 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + -0.12500 -0.12500 -0.12500 1 3 1 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + 0.12500 0.12500 0.12500 0 1 1 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + 0.12500 0.12500 0.12500 1 1 1 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + 0.12500 0.12500 0.12500 1 2 1 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + 0.12500 0.12500 0.12500 1 3 1 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 end projections begin nnkpts @@ -137,10 +137,10 @@ \section{{\tt seedname.nnkp}}\label{nnkp-file} 64 63 0 0 0 end nnkpts -begin exclude_bands - 4 - 1 - 2 +begin exclude_bands + 4 + 1 + 2 3 4 end exclude_bands @@ -148,4 +148,3 @@ \section{{\tt seedname.nnkp}}\label{nnkp-file} %%\section{Master output file: {\tt seedname.wout}}\label{woutfile} - diff --git a/doc/user_guide/transport.tex b/doc/user_guide/transport.tex index f62bce05b..3fc12aaf6 100644 --- a/doc/user_guide/transport.tex +++ b/doc/user_guide/transport.tex @@ -13,27 +13,27 @@ \section{\tt transport\_mode = bulk} Quantum conductance and density of states are calculated for a perfectly periodic one-dimensional conductor. If $\verb#tran_read_ht#=\verb#FALSE#$ -the transport properties are calculated using the Hamiltonian in the Wannier -function basis of the system found by \wannier. Setting -$\verb#tran_read_ht#=\verb#TRUE#$ allows the user to provide an +the transport properties are calculated using the Hamiltonian in the Wannier +function basis of the system found by \wannier. Setting +$\verb#tran_read_ht#=\verb#TRUE#$ allows the user to provide an external Hamiltonian matrix file {\tt seedname\_htB.dat}, from which -the properties are found. See Section~\ref{sec:post-p} for more details of +the properties are found. See Section~\ref{sec:post-p} for more details of the keywords required for such calculations. \section{\tt transport\_mode = lcr} -Quantum conductance and density of states are calculated +Quantum conductance and density of states are calculated for a system where semi-infinite, left and right leads -are connected through a central conductor region. This is known +are connected through a central conductor region. This is known as the \emph{lcr} system. Details of the method is described in Ref. \cite{nardelli-prb99}. -In \wannier\ two options exist for performing such calculations: +In \wannier\ two options exist for performing such calculations: \begin{itemize} -\item If $\verb#tran_read_ht#=\verb#TRUE#$ the external Hamiltonian -files {\tt seedname\_htL.dat, seedname\_htLC.dat, seedname\_htC.dat, -seedname\_htCR.dat, seedname\_htR.dat} are read and used to compute -the transport properties. +\item If $\verb#tran_read_ht#=\verb#TRUE#$ the external Hamiltonian +files {\tt seedname\_htL.dat, seedname\_htLC.dat, seedname\_htC.dat, +seedname\_htCR.dat, seedname\_htR.dat} are read and used to compute +the transport properties. \item If $\verb#tran_read_ht#=\verb#FALSE#$, then the transport calculation is performed automatically using the Wannier functions as a basis and the 2c2 geometry described in Section~\ref{sec:2c2}. @@ -44,9 +44,9 @@ \section{Automated lcr Transport Calculations: The 2c2 Geometry} Calculations using the 2c2 geometry provide a method to calculate the transport properties of an lcr system from a single \wannier\ calculation. -The Hamiltonian matrices which the five external files provide in the -$\verb#tran_read_ht#=\verb#TRUE#$ case are instead built from the -Wannier function basis directly. As such, strict rules apply to the system geometry, +The Hamiltonian matrices which the five external files provide in the +$\verb#tran_read_ht#=\verb#TRUE#$ case are instead built from the +Wannier function basis directly. As such, strict rules apply to the system geometry, which is shown in Figure~\ref{fig:2c2}. These rules are as follows: \begin{itemize} \item Left and right leads must be identical and periodic. @@ -67,12 +67,12 @@ \section{Automated lcr Transport Calculations: The 2c2 Geometry} \label{fig:2c2} \end{figure} -In order to build the Hamiltonians, Wannier functions are first +In order to build the Hamiltonians, Wannier functions are first sorted according to position and then type if a number of Wannier functions exist with a similar centre (eg. \emph{d}-orbital type Wannier functions centred on a Cu atom). Next, consistent parities of Wannier function are enforced. To distingiush between different types of Wannier function -and assertain relative parities, a signature of each Wannier function +and assertain relative parities, a signature of each Wannier function is computed. The signature is formed of 20 integrals which have different spatial dependence. They are given by: @@ -81,7 +81,7 @@ \section{Automated lcr Transport Calculations: The 2c2 Geometry} \label{eq:sig_ints} \end{equation} -where $V$ is the volume of the cell, $w(\mathbf{r})$ is the Wannier +where $V$ is the volume of the cell, $w(\mathbf{r})$ is the Wannier function and $g(\mathbf{r})$ are the set of functions: \begin{eqnarray} @@ -95,38 +95,38 @@ \section{Automated lcr Transport Calculations: The 2c2 Geometry} ... \right\rbrace \label{eq:g(r)} \end{eqnarray} -upto third order in powers of sines. Here, the supercell has dimension +upto third order in powers of sines. Here, the supercell has dimension $(L_x,L_y,L_z)$ and the Wannier function has centre $\mathbf{r}_c=(x_c,y_c,z_c)$. -Each of these integrals may be written as linear combinations +Each of these integrals may be written as linear combinations of the following sums: \begin{equation} S_n(\mathbf{G})=\displaystyle{e^{i\mathbf{G.r}_{c}}\sum_{m}U_{mn}\tilde{u}_{m\Gamma}^{*}(\mathbf{G})} \end{equation} -where $n$ and $m$ are the Wannier function and band indexes, -$\mathbf{G}$ is a G-vector, $U_{mn}$ is the unitary matrix that -transforms from the Bloch reopresentation of the system to the -maximally-localised Wannier function basis and -$\tilde{u}_{m\Gamma}^{*}(\mathbf{G})$ are the conjugates of the +where $n$ and $m$ are the Wannier function and band indexes, +$\mathbf{G}$ is a G-vector, $U_{mn}$ is the unitary matrix that +transforms from the Bloch reopresentation of the system to the +maximally-localised Wannier function basis and +$\tilde{u}_{m\Gamma}^{*}(\mathbf{G})$ are the conjugates of the Fourier transforms of the periodic parts of the Bloch states at the $\Gamma\!$ --point. The complete set of $\tilde{u}_{m\mathbf{k}}(\mathbf{G})$ -are often outputted by plane-wave DFT codes. However, to calculate the 20 -signature integrals, only 32 specific $\tilde{u}_{m\mathbf{k}}(\mathbf{G})$ -are required. These are found in an additional file (\verb#seedname.unkg#) -that should be provided by the interface between the DFT code and \wannier\ . +-point. The complete set of $\tilde{u}_{m\mathbf{k}}(\mathbf{G})$ +are often outputted by plane-wave DFT codes. However, to calculate the 20 +signature integrals, only 32 specific $\tilde{u}_{m\mathbf{k}}(\mathbf{G})$ +are required. These are found in an additional file (\verb#seedname.unkg#) +that should be provided by the interface between the DFT code and \wannier\ . A detailed description of this file may be found in Section~\ref{sec:files_unkg}. Additionally, the following keywords are also required in the input file: \begin{itemize} -\item \verb#tran_num_ll# : The number of Wannier functions in a +\item \verb#tran_num_ll# : The number of Wannier functions in a principal layer. -\item \verb#tran_num_cell_ll# : The number of unit cells in one +\item \verb#tran_num_cell_ll# : The number of unit cells in one principal layer of lead \end{itemize} A further parameter related to these calculations is \verb#tran_group_threshold#. -Examples of how 2c2 calculations are preformed can be found -in the \wannier\ Tutorial. +Examples of how 2c2 calculations are preformed can be found +in the \wannier\ Tutorial. diff --git a/doc/user_guide/user_guide.tex b/doc/user_guide/user_guide.tex index 1458fca86..451ba79c6 100644 --- a/doc/user_guide/user_guide.tex +++ b/doc/user_guide/user_guide.tex @@ -26,12 +26,12 @@ \usepackage{multirow} % Print only chapters in the Table Of Contents -\setcounter{tocdepth}{0} +\setcounter{tocdepth}{0} %\parskip=2mm -% Ensure that blank pages don't have numbers or heading on them +% Ensure that blank pages don't have numbers or heading on them \makeatletter \def\cleardoublepage{\clearpage\if@twoside \ifodd\c@page\else \hbox{} @@ -222,5 +222,4 @@ \part{Appendices} \bibliographystyle{apsrev4-1} \bibliography{../wannier90} -\end{document} - +\end{document} diff --git a/doc/user_guide/utilities.tex b/doc/user_guide/utilities.tex index a886d642c..116879745 100644 --- a/doc/user_guide/utilities.tex +++ b/doc/user_guide/utilities.tex @@ -8,7 +8,7 @@ \section{$\tt{kmesh.pl}$} \label{sec:kmesh} The \wannier\ code requires the definition of a full Monkhorst--Pack grid of $k$ points. -In the input file +In the input file the size of this mesh is given by means of the \texttt{mp\_grid} variable. E.g., setting \begin{verbatim} @@ -16,9 +16,9 @@ \section{$\tt{kmesh.pl}$} \end{verbatim} tells \wannier\ that we want to use a $4\times 4\times 4$ $k$ grid. -One has then to specify (inside the \texttt{kpoints} block in the +One has then to specify (inside the \texttt{kpoints} block in the the \texttt{seedname.win} file) the list of $k$ points of the grid. -Here, the \texttt{kmesh.pl} Perl script becomes +Here, the \texttt{kmesh.pl} Perl script becomes useful, being able to generate the required list. The script can be be found in the @@ -29,7 +29,7 @@ \section{$\tt{kmesh.pl}$} \end{verbatim} where \verb|nx|, \verb|ny| and \verb|nz| define the size of the Monkhorst--Pack grid that we want to use (for instance, in the above example of the -$4\times 4\times 4$ $k$ grid, +$4\times 4\times 4$ $k$ grid, \verb|nx|$=$\verb|ny|$=$\verb|nz|$=$4). This produces on output the list of $k$ points in Quantum @@ -61,7 +61,7 @@ \section{$\tt{w90chk2chk.x}$\label{sec:w90chk2chk}} \verb|.chk| file that contains some information to restart the calculation. -This file is also required by the \postw\ code. +This file is also required by the \postw\ code. In particular, the \postw\ code requires at least the \verb|.chk| file, the \verb|.win| input file, and (almost always) the \verb|.eig| file. Specific modules may require further files: see the @@ -76,7 +76,7 @@ \section{$\tt{w90chk2chk.x}$\label{sec:w90chk2chk}} then converted back on the second machine. To this aim, use the \verb|w90chk2chk.x| executable. Note that this -executable is not compiled by default: you can obtain it by executing +executable is not compiled by default: you can obtain it by executing \begin{verbatim} make w90chk2chk \end{verbatim} @@ -129,13 +129,13 @@ \section{$\tt{PL\_assessment}$} cell with a dense k-point mesh. The utility requires the real-space Hamiltonian in the MLWF basis, -\verb|seedname_hr.dat|. +\verb|seedname_hr.dat|. The \verb|seedname_hr.dat| file should be copied to a directory containing executable for the utility. Within that directory, run: \begin{verbatim} -\$> ./PL_assess.x nk1 nk2 nk3 num_wann +\$> ./PL_assess.x nk1 nk2 nk3 num_wann \end{verbatim} where: @@ -147,7 +147,7 @@ \section{$\tt{PL\_assessment}$} e.g., -\begin{verbatim} +\begin{verbatim} \$> ./PL_assess.x 1 1 20 16 \end{verbatim} @@ -159,7 +159,7 @@ \section{$\tt{PL\_assessment}$} The programme will return an output file \verb|seedname_pl.dat|, containing four columns \begin{enumerate} \item Unit cell number, $R$ - \item Average 'on-site' matrix element between MLWFs in + \item Average 'on-site' matrix element between MLWFs in the home unit cell, and the unit cell $R$ lattice vectors away \item Standard devaition of the quantity in (2) @@ -171,12 +171,12 @@ \section{$\tt{w90vdw}$} This utility provides an implementation of a method for calculating van der Waals energies based on the idea of density decomposition via -MLWFs. +MLWFs. For theoretical details, please see the following publication and references therein: -Lampros Andrinopoulos, Nicholas D. M. Hine and Arash A. Mostofi, +Lampros Andrinopoulos, Nicholas D. M. Hine and Arash A. Mostofi, ``Calculating dispersion interactions using maximally localized Wannier functions'', \emph{J. Chem. Phys.} \textbf{135}, 154105 (2011). @@ -199,12 +199,12 @@ \section{$\tt{k\_mapper.py}$} The \wannier\ code requires the definition of a full Monkhorst--Pack grid of $\mathbf{k}$-vectors, which can be obtained by means of the \verb|kmesh.pl| utility. In order to perform a GW calculation with the Yambo code, you need to perform a nscf calculation on a grid in the irreducible BZ. Moreover, you may need a finer grid to converge the GW calculation than what you need to interpolate the band structure. The \verb|k_mapper.py| tools helps in finding the $\mathbf{k}$-vectors indexes of a full grid needed for interpolation into the reduced grid needed for the GW calculation with Yambo. \newline \newline -Usage:\newline +Usage:\newline \verb|path/k_mapper.py nx ny nz QE_nscf_output|\newline -where \verb|path| is the path of \verb|utility| folder, -\verb|QE_nscf_output| is the path of the QE nscf output file given to Yambo. +where \verb|path| is the path of \verb|utility| folder, +\verb|QE_nscf_output| is the path of the QE nscf output file given to Yambo. \section{$\tt{gw2wannier90.py}$} This utility allows to sort in energy the input data of \verb|wannier90| (e.g. overlap matrices and energy eigenvalues). \verb|gw2wannier90.py| allows to use \verb|wannier90| at the $G_0W_0$ level, where quasi-particle corrections can change the energy ordering of eigenvalues (Some \verb|wannier90| modules require states to be ordered in energy).\newline \newline Usage: @@ -222,7 +222,7 @@ \section{$\tt{gw2wannier90.py}$} If no options are specified, all the files (\verb|mmn, amn, spn, UNK, uHu, uIu|) are considered. -Binary (unformatted Fortran) files are supported, though not reccommended, +Binary (unformatted Fortran) files are supported, though not reccommended, since they are compiler-dependent. A safer choice is to use (bigger) formatted files, with options: @@ -234,26 +234,26 @@ \section{$\tt{gw2wannier90.py}$} \label{sec:w90aaa} \section{$\tt{w90spn2spn.x}$\label{sec:w90spn2spn}} -The interface between ab-initio code and \wannier\ +The interface between ab-initio code and \wannier\ (e.g. \texttt{pw2wannier90.x}) can produce a -\verb|.spn| file that is used by \postw\ to +\verb|.spn| file that is used by \postw\ to calculate some spin related quantities. -The \verb|.spn| file can be -written in a machine-dependent or a machine-independent format -depending on the input parameter \texttt{spn\_formatted} -(the default is \texttt{false} which means the \verb|.spn| file -is machine-dependent) of the -\texttt{pw2wannier90.x}. If a \verb|.spn| file has been generated -on a machine with machine-dependent format, -and then one wants to continue the calculation -with \postw\ on a different machine -(or with \postw\ compiled with a different compiler), -the file has to be converted first in a machine-independent -``formatted'' format on the first machine. +The \verb|.spn| file can be +written in a machine-dependent or a machine-independent format +depending on the input parameter \texttt{spn\_formatted} +(the default is \texttt{false} which means the \verb|.spn| file +is machine-dependent) of the +\texttt{pw2wannier90.x}. If a \verb|.spn| file has been generated +on a machine with machine-dependent format, +and then one wants to continue the calculation +with \postw\ on a different machine +(or with \postw\ compiled with a different compiler), +the file has to be converted first in a machine-independent +``formatted'' format on the first machine. To this aim, use the \verb|w90spn2spn.x| executable. Note that this -executable is not compiled by default: you can obtain it by executing +executable is not compiled by default: you can obtain it by executing \begin{verbatim} make w90spn2spn \end{verbatim} @@ -272,7 +272,7 @@ \section{$\tt{w90spn2spn.x}$\label{sec:w90spn2spn}} w90spn2spn.x -u2f seedname \end{verbatim} (replacing \verb|seedname| with the seedname of your calculation). - + This command reads the \verb|seedname.spn| file and creates a formatted file \verb|seedname.spn.fmt| that is safe to be transferred between different machines. @@ -287,19 +287,19 @@ \section{$\tt{w90spn2spn.x}$\label{sec:w90spn2spn}} \begin{verbatim} w90spn2spn.x -f2u seedname \end{verbatim} - + This command reads the \verb|seedname.spn.fmt| file and creates an unformatted file \verb|seedname.spn| ready to be used by \postw. - + \item Run the \postw\ code. - + \end{enumerate} -Note if \texttt{spn\_formatted} is set to \texttt{true} in both -\texttt{pw2wannier90.x} and \postw\ input files, then the \verb|.spn| file will -be written and read as ``formatted'', so \texttt{w90spn2spn.x} is not needed. -However, if an ``unformatted'' \verb|seedname.spn| has been created and -you do not want to rerun \texttt{pw2wannier90.x}, then -\texttt{w90spn2spn.x} can be useful. -Also, once a ``formatted'' \verb|seedname.spn| has been generated, the step 4 can be skipped if -\texttt{spn\_formatted} is set to \texttt{true} in \postw\ input file \verb|seedname.win|. \ No newline at end of file +Note if \texttt{spn\_formatted} is set to \texttt{true} in both +\texttt{pw2wannier90.x} and \postw\ input files, then the \verb|.spn| file will +be written and read as ``formatted'', so \texttt{w90spn2spn.x} is not needed. +However, if an ``unformatted'' \verb|seedname.spn| has been created and +you do not want to rerun \texttt{pw2wannier90.x}, then +\texttt{w90spn2spn.x} can be useful. +Also, once a ``formatted'' \verb|seedname.spn| has been generated, the step 4 can be skipped if +\texttt{spn\_formatted} is set to \texttt{true} in \postw\ input file \verb|seedname.win|. diff --git a/doc/user_guide/wannier-pp.tex b/doc/user_guide/wannier-pp.tex index 6509b10ed..8d0eafa17 100644 --- a/doc/user_guide/wannier-pp.tex +++ b/doc/user_guide/wannier-pp.tex @@ -2,7 +2,7 @@ \chapter{\wannier\ as a post-processing tool} \label{ch:wann-pp} This is a description of how to use \wannier\ as a -post-processing tool. +post-processing tool. The code must be run twice. On the first pass either the logical keyword \verb#postproc_setup# must be set to \verb#.true.# in the @@ -33,7 +33,7 @@ \section{{\tt seedname.nnkp} file} Much of the information in \verb#seedname.nnkp# is arranged in blocks delimited by the strings \verb#begin block_name# \ldots -\verb#end block_name#, as described below. +\verb#end block_name#, as described below. \subsection{Keywords} @@ -41,7 +41,7 @@ \subsection{Keywords} \verb#File written on 12Feb2006 at 15:13:12# -\noindent +\noindent The only logical keyword is \verb#calc_only_A#, eg, \verb#calc_only_A : F# @@ -93,9 +93,9 @@ \subsection{{\tt Projections} block} \begin{verbatim} begin projections n_proj - centre l mr r + centre l mr r z-axis x-axis zona - centre l mr r + centre l mr r z-axis x-axis zona . . @@ -116,7 +116,7 @@ \subsection{{\tt Projections} block} angular part $\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)$, and $\mathrm{r}$ specifies the radial part $R_{\mathrm{r}}(r)$ of the projection function (see Tables~\ref{tab:angular}, \ref{tab:hybrids} -and \ref{tab:radial}). +and \ref{tab:radial}). \verb#z-axis#: three real numbers; default is \verb#0.0 0.0 1.0#; defines the axis from which the polar angle @@ -143,10 +143,10 @@ \subsection{{\tt spinor\_projections} block} \begin{verbatim} begin spinor_projections n_proj - centre l mr r + centre l mr r z-axis x-axis zona spin spn_quant - centre l mr r + centre l mr r z-axis x-axis zona spin spn_quant . @@ -181,7 +181,7 @@ \subsection{{\tt nnkpts} block} to each k-point of the Monkhorst-Pack mesh Subsequent lines: \verb#nntot#$\times$\verb#num_kpts# -lines, ie, \verb#nntot# lines of data for each k-point of the mesh. +lines, ie, \verb#nntot# lines of data for each k-point of the mesh. Each line of consists of 5 integers. The first is the k-point number \verb#nkp#. The second to the fifth specify it's nearest @@ -194,15 +194,15 @@ \subsection{{\tt nnkpts} block} \subsection{{\tt exclude\_bands} block} \begin{verbatim} -begin exclude_bands - 8 - 1 - 2 +begin exclude_bands + 8 + 1 + 2 . . end exclude_bands \end{verbatim} -To exclude bands (independent of k-point) from the calculation of the +To exclude bands (independent of k-point) from the calculation of the overlap and projection matrices, for example to ignore shallow-core states. The first line is the number of states to exclude, the following lines give the states for be excluded. @@ -242,19 +242,19 @@ \subsection{An example of projections}\label{sec:proj_example} \end{verbatim} and \verb#seedname.nnkp#, generated on the first pass of -\wannier\ (with \verb#postproc_setup=T#), will contain: +\wannier\ (with \verb#postproc_setup=T#), will contain: \begin{verbatim} begin projections 4 0.50000 0.50000 0.50000 -1 1 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 0.50000 0.50000 0.50000 -1 2 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 0.50000 0.50000 0.50000 -1 3 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 0.50000 0.50000 0.50000 -1 4 1 - 0.000 0.000 1.000 1.000 0.000 0.000 2.00 + 0.000 0.000 1.000 1.000 0.000 0.000 2.00 end projections \end{verbatim} @@ -266,12 +266,12 @@ \subsection{An example of projections}\label{sec:proj_example} \textsc{pwscf}, or any other \textit{ab initio} electronic structure code, then reads \verb#seedname.nnkp# file, calculates the projections -and writes them to \verb#seedname.amn#. +and writes them to \verb#seedname.amn#. -\section{{\tt seedname.mmn} file} +\section{{\tt seedname.mmn} file} -INPUT. +INPUT. The file \verb#seedname.mmn# contains the overlaps $M_{mn}^{(\mathbf{k,b})}$. @@ -282,13 +282,13 @@ \section{{\tt seedname.mmn} file} \verb#nntot# Then: $\verb#num_kpts#\times\verb#nntot#$ blocks of data: - + First line of each block: 5 integers. The first specifies the $\mathbf{k}$ (i.e., gives the ordinal corresponding to its position in the list of k-points in \verb#seedname.win#). The 2nd to 5th integers specify $\mathbf{k+b}$. The 2nd integer, in particular, points to the k-point on the list that is a periodic image of $\mathbf{k+b}$, and -in particular is the image that is actually mentioned in the list. The +in particular is the image that is actually mentioned in the list. The last three integers specify the $\mathbf{G}$ vector, in reciprocal lattice units, that brings the k-point specified by the second integer, and that thus lives inside the first BZ zone, to the actual @@ -314,10 +314,10 @@ \section{{\tt seedname.amn} file} Second line: 3 integers: \verb#num_bands#, \verb#num_kpts#, \verb#num_wann# - + Subsequently -$\verb#num_bands#\times\verb#num_wann#\times\verb#num_kpts#$ -lines: 3 integers and 2 real numbers on each line. The first +$\verb#num_bands#\times\verb#num_wann#\times\verb#num_kpts#$ +lines: 3 integers and 2 real numbers on each line. The first two integers are the band index $m$ and the projection index $n$, respectively. The third integer specifies the $\mathbf{k}$ by giving the ordinal corresponding to its position in the list of $k$-points in \verb#seedname.win#. The real numbers @@ -340,99 +340,99 @@ \section{{\tt seedname.amn} file} %\end{itemize} %In terms of the example of Section~\ref{sec:proj_example}, let us -%suppose that this flag is set to 0. Then +%suppose that this flag is set to 0. Then %\verb#seedname.amn# contains the overlaps of a wavefunction %$\psi_{m\mathbf{k}}$ with an atomic s and three p-orbitals %$\{\verb#s#,\verb#px#,\verb#py#,\verb#pz#\}$. -%\verb#wannier90# will read +%\verb#wannier90# will read %\verb#seedname.amn# and calculate the projection %$A_{mn}^{(\mathbf{k})}$ of a $\psi_{m\mathbf{k}}$ onto %four sp$^3$ orbitals $\{\phi_{n}\}$ (specified in \verb#seedname.win# by %\verb#l=-1#, or the string \verb#sp3#) -%by linear mixing as follows: +%by linear mixing as follows: %\begin{eqnarray} %A_{mn}^{(\mathbf{k})} & = & \langle\psi_{m\mathbf{k}}|\phi_{n}\rangle % \nonumber \\ % & = & % \langle\psi_{m\mathbf{k}}|\verb#sp3-n#\rangle -% \nonumber \\ +% \nonumber \\ % & = & % \frac{1}{2}\left[\langle\psi_{m\mathbf{k}}|\verb#s#\rangle \pm % \langle\psi_{m\mathbf{k}}|\verb#px#\rangle \pm % \langle\psi_{m\mathbf{k}}|\verb#py#\rangle \pm % \langle\psi_{m\mathbf{k}}|\verb#pz#\rangle\right], \label{eq:Amn} -%\end{eqnarray} +%\end{eqnarray} % %where the matrix elements on the right-hand side are taken from %\verb#seedname.amn#. Projections corresponding to four sp$^{3}$ %orbitals \verb#sp3-1#, \verb#sp3-2#, \verb#sp3-3#, and \verb#sp3-4# -- %see Section~\ref{sec:orbital-defs} -- are -%obtained with appropriate choice of the signs in Eq.~(\ref{eq:Amn}): +%obtained with appropriate choice of the signs in Eq.~(\ref{eq:Amn}): %($+$,$+$,$+$), ($+$,$-$,$-$), ($-$,$+$,$-$) and %($-$,$-$,$+$). -\section{{\tt seedname.dmn} file} +\section{{\tt seedname.dmn} file} -INPUT. +INPUT. -The file \verb#seedname.dmn# contains the data needed to construct symmetry-adapted Wannier functions~\cite{sakuma-prb13}. +The file \verb#seedname.dmn# contains the data needed to construct symmetry-adapted Wannier functions~\cite{sakuma-prb13}. Required if \verb#site_symmetry = .true.# First line: a user comment, e.g., the date and time -Second line: 4 integers: \verb#num_bands#, \verb#nsymmetry#, \verb#nkptirr#, \verb#num_kpts#. \\ +Second line: 4 integers: \verb#num_bands#, \verb#nsymmetry#, \verb#nkptirr#, \verb#num_kpts#. \\ \phantom{Second line:} \verb#nsymmetry#: the number of symmetry operations \\ \phantom{Second line:} \verb#nkptirr#: the number of irreducible k-points -Blank line +Blank line -\verb#num_kpts# integers: -Mapping between full k- and irreducible k-points. -Each k-point is related to some k-point in the irreducible BZ. -The information of this mapping is written. Each entry corresponds to a k-point in the +\verb#num_kpts# integers: +Mapping between full k- and irreducible k-points. +Each k-point is related to some k-point in the irreducible BZ. +The information of this mapping is written. Each entry corresponds to a k-point in the full BZ, in the order in which they appear in the k-point list in \verb#seedname.win# file. -The (integer) value of each entry is the k-point index in the IBZ to which the k-point maps. +The (integer) value of each entry is the k-point index in the IBZ to which the k-point maps. The number of unique values is equal to the number of k-points in the IBZ. -The data is written 10 values per line. - -Blank line +The data is written 10 values per line. + +Blank line -\verb#nkptirr# integers: -List of irreducible k-points. +\verb#nkptirr# integers: +List of irreducible k-points. Each entry corresponds to a k-point of the IBZ. The (integer) value of each entry -is the k-point index corresponding to the k-point list in \verb#seedname.win# file. +is the k-point index corresponding to the k-point list in \verb#seedname.win# file. The values should be between 1 and \verb#num_kpts#. The data is written 10 values per line. -Blank line +Blank line -\verb#nkptirr# blocks of \verb#nsymmetry# integer data (each block separated by a blank line): -List of k-points obtained by acting the symmetry operations on the irreducible k-points. +\verb#nkptirr# blocks of \verb#nsymmetry# integer data (each block separated by a blank line): +List of k-points obtained by acting the symmetry operations on the irreducible k-points. The data is written 10 values per line. -Blank line +Blank line $\verb#nsymmetry# \times \verb#nkptirr# $ blocks of data: \\ -The information of $D$ matrix in Eq. (15) of Ref.~\cite{sakuma-prb13}. -Each block contains $\verb#num_wann# \times \verb#num_wann#$ lines and is separated by a blank line. -The data are stored in \verb#d_matrix_wann(m,n,isym,ikirr)# with -$\verb#m#, \verb#n# \in [1,\verb#num_wann#]$, $\verb#isym# \in [1,\verb#nsymmetry#]$, and $\verb#ikirr# \in [1,\verb#nkptirr#]$. +The information of $D$ matrix in Eq. (15) of Ref.~\cite{sakuma-prb13}. +Each block contains $\verb#num_wann# \times \verb#num_wann#$ lines and is separated by a blank line. +The data are stored in \verb#d_matrix_wann(m,n,isym,ikirr)# with +$\verb#m#, \verb#n# \in [1,\verb#num_wann#]$, $\verb#isym# \in [1,\verb#nsymmetry#]$, and $\verb#ikirr# \in [1,\verb#nkptirr#]$. The order of the elements is such that left indices run faster than right indices (\verb#m#: fastest, \verb#ikirr#: slowest). - -Blank line + +Blank line $\verb#nsymmetry# \times \verb#nkptirr# $ blocks of data: \\ -The information of $\tilde d$ matrix in Eq. (17) of Ref.~\cite{sakuma-prb13}. +The information of $\tilde d$ matrix in Eq. (17) of Ref.~\cite{sakuma-prb13}. Each block contains $\verb#num_bands# \times \verb#num_bands#$ lines and is separated by a blank line. -The data are stored in \verb#d_matrix_band(m,n,isym,ikirr)# with -$\verb#m#, \verb#n# \in [1,\verb#num_bands#]$, $\verb#isym# \in [1,\verb#nsymmetry#]$, and $\verb#ikirr# \in [1,\verb#nkptirr#]$. -The order of the elements is such that left indices run faster than right indices (\verb#m#: fastest, \verb#ikirr#: slowest). +The data are stored in \verb#d_matrix_band(m,n,isym,ikirr)# with +$\verb#m#, \verb#n# \in [1,\verb#num_bands#]$, $\verb#isym# \in [1,\verb#nsymmetry#]$, and $\verb#ikirr# \in [1,\verb#nkptirr#]$. +The order of the elements is such that left indices run faster than right indices (\verb#m#: fastest, \verb#ikirr#: slowest). \section{{\tt seedname.eig} file} -INPUT. +INPUT. Required if any of \verb#disentanglement#, \verb#plot_bands#, \verb#plot_fermi_surface# or \verb#write_hr# are \verb#.true.# @@ -444,7 +444,7 @@ \section{{\tt seedname.eig} file} Each line consist of two integers and a real number. The first integer is the band index, the second integer gives the ordinal corresponding to the $k$-point in the list of $k$-points in \verb#seedname.win#, -and the real number is the eigenvalue. +and the real number is the eigenvalue. E.g., @@ -458,9 +458,9 @@ \section{{\tt seedname.eig} file} \section{Interface with {\sc pwscf}} -Interfaces between \wannier\ and many ab-initio codes such as \pwscf, +Interfaces between \wannier\ and many ab-initio codes such as \pwscf, {\sc abinit} (\url{http://www.abinit.org}), -{\sc siesta} (\url{http://www.icmab.es/siesta/}), +{\sc siesta} (\url{http://www.icmab.es/siesta/}), {\sc fleur}, {\sc VASP} and {\sc Wien2k} (\url{http://www.wien2k.at}) are available. Here we describe the seamless interface between \wannier\ and \pwscf, a @@ -470,7 +470,7 @@ \section{Interface with {\sc pwscf}} to download and compile \pwscf\ (i.e., the {\tt pw.x} code) and the post-processing interface {\tt pw2wannier90.x}. Please refer to the documentation that comes with the {\sc Quantum ESPRESSO} distribution -for instructions. +for instructions. \begin{enumerate} \item Run `scf'/`nscf' calculation(s) with \verb#pw# @@ -483,16 +483,16 @@ \section{Interface with {\sc pwscf}} between the direct and reciprocal lattice vectors read from \verb#seedname.nnkp# and those defined in the files specified by \verb#prefix#. \verb#pw2wannier90# generates \verb#seedname.mmn#, - \verb#seedname.amn# and \verb#seedname.eig#. - \verb#seedname.dmn# and \verb#seedname.sym# files are additionally created when - \verb#write_dmn = .true.# (see below). + \verb#seedname.amn# and \verb#seedname.eig#. + \verb#seedname.dmn# and \verb#seedname.sym# files are additionally created when + \verb#write_dmn = .true.# (see below). \item Run \verb#wannier90# with \verb#postproc_setup#~=~\verb#.false.# to disentangle bands (if required), localise MLWF, and use MLWF for plotting, bandstructures, Fermi surfaces etc. \end{enumerate} Examples of how the interface with \pwscf\ works are given in the -\wannier\ Tutorial. +\wannier\ Tutorial. \subsection{{\tt seedname.pw2wan}} @@ -556,7 +556,7 @@ \subsection{{\tt seedname.pw2wan}} \item \verb#write_uIu# -- Set to \verb#.true.# to write out the matrix elements of $$\langle u_{n{\bf k}+{\bf b}_1}\vert u_{m{\bf k}+{\bf b}_2}\rangle. -$$ Default is \verb#.false.# +$$ Default is \verb#.false.# \item \verb#uIu_formatted# -- Set to \verb#.true.# to write uIu data as a formatted file. Default is \verb#.false.# (only relevant if \verb#write_uIu=.true.#) @@ -566,13 +566,13 @@ \subsection{{\tt seedname.pw2wan}} \item \verb#write_unkg# -- Set to \verb#.true.# to write the first few Fourier components of the periodic parts of the Bloch functions. -\item \verb#write_dmn# -- Set to \verb#.true.# to construct symmetry-adapted Wannier functions. +\item \verb#write_dmn# -- Set to \verb#.true.# to construct symmetry-adapted Wannier functions. Default is \verb#.false.# -\item \verb#read_sym# -- Set to \verb#.true.# to customize symmetry operations to be used in symmetry-adapted mode. -When \verb#read_sym = .true.#, an additional input {\tt seedname.sym} is required. +\item \verb#read_sym# -- Set to \verb#.true.# to customize symmetry operations to be used in symmetry-adapted mode. +When \verb#read_sym = .true.#, an additional input {\tt seedname.sym} is required. Default is \verb#.false.# -(only relevant if \verb#write_dmn=.true.#). +(only relevant if \verb#write_dmn=.true.#). @@ -583,28 +583,28 @@ \subsection{{\tt seedname.pw2wan}} \subsection{{\tt seedname.sym}} -If \verb#read_sym = .true.#, then this additional input file is required for {\tt pw2wannier90.x}\\ -if \verb#read_sym = .false.#, then this file is written by {\tt pw2wannier90.x} (only for reference -- +If \verb#read_sym = .true.#, then this additional input file is required for {\tt pw2wannier90.x}\\ +if \verb#read_sym = .false.#, then this file is written by {\tt pw2wannier90.x} (only for reference -- it is not used in subsequent calculations) -The file \verb#seedname.sym# contains the information of symmetry operations used to create symmetry-adapted Wannier functions. -If \verb#read_sym = .false.# (default), {\tt pw2wannier90.x} uses the full symmetry recognized by {\tt pw.x}. -If \verb#read_sym = .true.#, you can specify symmetry operations to be used in symmetry-adapted mode. +The file \verb#seedname.sym# contains the information of symmetry operations used to create symmetry-adapted Wannier functions. +If \verb#read_sym = .false.# (default), {\tt pw2wannier90.x} uses the full symmetry recognized by {\tt pw.x}. +If \verb#read_sym = .true.#, you can specify symmetry operations to be used in symmetry-adapted mode. First line: an integer: \verb#nsymmetry# (number of symmetry operations) Second line: blank - -Then: \verb#nsymmetry# blocks of data. -Each block (separated by a blank line) consists of four lines. -The order of the data in each block is as follows: + +Then: \verb#nsymmetry# blocks of data. +Each block (separated by a blank line) consists of four lines. +The order of the data in each block is as follows: \begin{verbatim} R(1,1) R(2,1) R(3,1) R(1,2) R(2,2) R(3,2) R(1,3) R(2,3) R(3,3) - t(1) t(2) t(3) + t(1) t(2) t(3) \end{verbatim} -Here, $R$ is the rotational part of symmetry operations ($3\times3$ matrix), and $\bf t$ is the fractional translation in the unit of ``\verb#alat#'' (refer the definition of ``\verb#alat#'' to the manual of \pwscf). -Both data are given in Cartesian coordinates. -The symmetry operations act on a point $\bf r$ as ${\bf r} R - {\bf t}$. +Here, $R$ is the rotational part of symmetry operations ($3\times3$ matrix), and $\bf t$ is the fractional translation in the unit of ``\verb#alat#'' (refer the definition of ``\verb#alat#'' to the manual of \pwscf). +Both data are given in Cartesian coordinates. +The symmetry operations act on a point $\bf r$ as ${\bf r} R - {\bf t}$. diff --git a/doc/user_guide/wannier.tex b/doc/user_guide/wannier.tex index 2a56af587..7c7b626b4 100644 --- a/doc/user_guide/wannier.tex +++ b/doc/user_guide/wannier.tex @@ -18,8 +18,8 @@ \chapter{\wannier\ as a library}\label{ch:wann-lib} it from a single MPI process. You can find a minimal example of how the library mode can be used -among the tests, in the file -\verb|test-suite/library-mode-test/test_library.F90| +among the tests, in the file +\verb|test-suite/library-mode-test/test_library.F90| in the Wannier90 git repository. %\section{Dependencies} @@ -73,18 +73,18 @@ \subsection{{\tt wannier\_setup}} $M_{mn}^{\mathbf{(k,b)}}$ are real. \item \verb#logical, intent(in) :: spinors#\\ Set to \texttt{.true.} if underlying electronic structure calculation has been performed with - spinor wavefunctions. + spinor wavefunctions. \item \verb#integer, intent(out) :: nntot#\\ The - total number of nearest neighbours for each k-point. + total number of nearest neighbours for each k-point. \item \verb#integer, dimension(num_kpts,num_nnmax),# \verb# intent(out) :: nnlist#\\ The list of nearest neighbours for each k-point. \item \verb#integer,dimension(3,num_kpts,num_nnmax),# - \verb# intent(out) :: nncell#\\ + \verb# intent(out) :: nncell#\\ The vector, in fractional reciprocal lattice co-ordinates, that brings the \verb#nn#$^{\mathrm{th}}$ nearest neighbour of k-point \verb#nkp# to its periodic image that - is needed for computing the overlap + is needed for computing the overlap $M_{mn}^{(\mathbf{k,b})}$. \item \verb#integer, intent(out) :: num_bands#\\ The number of bands in the first-principles calculation used to form the overlap matricies (note: excluding eg. semi-core states). @@ -97,17 +97,17 @@ \subsection{{\tt wannier\_setup}} \item \verb#integer, dimension(num_bands_tot), intent(out) :: proj_l#\\ $l$ specifies the angular part $\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)$ of the projection function (see Tables~\ref{tab:angular}, \ref{tab:hybrids} -and \ref{tab:radial}). +and \ref{tab:radial}). \item \verb#integer, dimension(num_bands_tot), intent(out) :: proj_m#\\ $m_\mathrm{r}$ specifies the angular part $\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)$, of the projection function (see Tables~\ref{tab:angular}, \ref{tab:hybrids} -and \ref{tab:radial}). +and \ref{tab:radial}). \item \verb#integer, dimension(num_bands_tot), intent(out) :: proj_radial#\\ $\mathrm{r}$ specifies the radial part $R_{\mathrm{r}}(r)$ of the -projection function +projection function (see Tables~\ref{tab:angular}, \ref{tab:hybrids} -and \ref{tab:radial}). +and \ref{tab:radial}). \item \verb#real(kind=dp), dimension(3,num_bands_tot), intent(out) :: proj_z#\\ Defines the axis from which the polar angle $\theta$ in spherical polar coordinates is measured. Default is @@ -122,9 +122,9 @@ \subsection{{\tt wannier\_setup}} The value of $\frac{Z}{a}$ associated with the radial part of the atomic orbital. Units are in reciprocal Angstrom. -\item \verb#integer, dimension(num_bands_tot), intent(out) :: exclude_bands#\\ +\item \verb#integer, dimension(num_bands_tot), intent(out) :: exclude_bands#\\ Kpoints independant list of bands to exclude from the - calculation of the MLWF (e.g., semi-core states). + calculation of the MLWF (e.g., semi-core states). \item \verb#integer, dimension(num_bands_tot), optional,intent(out) :: proj_s#\\ '1' or '-1' to denote projection onto up or down spin states \item \verb#real(kind=dp), dimension(3,num_bands_tot), intent(out) :: proj_s_qaxisx#\\ @@ -143,7 +143,7 @@ \subsection{{\tt wannier\_setup}} required overlap elements $M_{mn}^{(\mathbf{k,b})}$ and projections $A_{mn}^{(\mathbf{k})}$, i.e., \verb#M_matrix# and \verb#A_matrix#, described in -Section~\ref{wannier_run}. +Section~\ref{wannier_run}. For the avoidance of doubt, \verb#real_lattice(1,2)# is the $y-$component of the first lattice vector $\mathbf{A}_{1}$, etc. @@ -171,7 +171,7 @@ \subsection{{\tt wannier\_run}} \label{wannier_run} the {Monkhorst-Pack} grid. \item \verb#real(kind=dp), dimension(3,3),# \verb# intent(in) :: real_lattice#\\ The lattice vectors in - Cartesian co-ordinates in units of Angstrom. + Cartesian co-ordinates in units of Angstrom. \item \verb#real(kind=dp), dimension(3,3), intent(in) :: recip_lattice#\\ The reciprical lattice vectors in Cartesian co-ordinates in units of inverse Angstrom. \item \verb#real(kind=dp), dimension(3,num_kpts),# @@ -181,7 +181,7 @@ \subsection{{\tt wannier\_run}} \label{wannier_run} \item \verb#integer, intent(in) :: num_bands#\\ The total number of bands to be processed. \item \verb#integer, intent(in) :: num_wann#\\ The number of MLWF to - be extracted. + be extracted. \item \verb#integer, intent(in) :: nntot#\\ The number of nearest neighbours for each k-point. \item \verb#integer, intent(in) :: num_atoms#\\ The total number of atoms @@ -199,7 +199,7 @@ \subsection{{\tt wannier\_run}} \label{wannier_run} $M_{mn}^{\mathbf{(k,b)}}$ are real. \item \verb#complex(kind=dp),# \verb# dimension(num_bands,num_bands,nntot,num_kpts),#\\ - \verb# intent(in) :: M_matrix#\\ + \verb# intent(in) :: M_matrix#\\ The matrices of overlaps between neighbouring periodic parts of the Bloch eigenstates at each k-point, $M_{mn}^{(\mathbf{(k,b)})}$ (Ref.~\cite{marzari-prb97}, Eq.~(25)). @@ -220,18 +220,18 @@ \subsection{{\tt wannier\_run}} \label{wannier_run} \verb# optional, intent(out) :: U_matrix_opt#\\ The unitary matrices that describe the optimal sub-space at each k-point (see Ref.~\cite{souza-prb01}, Section~{\sc IIIa}). The array is - packed (see below) -\item \verb#logical, dimension(num_bands,num_kpts), optional, intent(out) :: lwindow#\\ + packed (see below) +\item \verb#logical, dimension(num_bands,num_kpts), optional, intent(out) :: lwindow#\\ The element \verb#lwindow(nband,nkpt)# is {\tt .true.} if the band {\tt nband} lies within the outer energy window at kpoint {\tt nkpt}. -\item \verb#real(kind=dp), dimension(3,num_wann), optional, intent(out) :: wann_centres#\\ - The centres of the MLWF in Cartesian co-ordinates in Angstrom. -\item \verb#real(kind=dp), dimension(num_wann), optional, intent(out) :: wann_spreads#\\ +\item \verb#real(kind=dp), dimension(3,num_wann), optional, intent(out) :: wann_centres#\\ + The centres of the MLWF in Cartesian co-ordinates in Angstrom. +\item \verb#real(kind=dp), dimension(num_wann), optional, intent(out) :: wann_spreads#\\ The spread of each MLWF in \AA$^{2}$. \item \verb#real(kind=dp), dimension(3), optional, intent(out) ::# - \verb#spread#\\ + \verb#spread#\\ The values of $\Omega$, $\Omega_{\mathrm{I}}$ and - $\tilde{\Omega}$ (Ref.~\cite{marzari-prb97}, Eq.~(13)). + $\tilde{\Omega}$ (Ref.~\cite{marzari-prb97}, Eq.~(13)). \end{itemize} Conditions: @@ -245,7 +245,7 @@ \subsection{{\tt wannier\_run}} \label{wannier_run} \verb#lwindow=.true.# For the avoidance of doubt, \verb#real_lattice(1,2)# is the -$y-$component of the first lattice +$y-$component of the first lattice vector $\mathbf{A}_{1}$, etc. \begin{eqnarray*} @@ -259,14 +259,13 @@ \subsection{{\tt wannier\_run}} \label{wannier_run} \begin{eqnarray*} \mathbf{k} &=&\verb#kpt_latt(1:3,nkp)#\\ \mathbf{k+b}&=& \verb#kpt_latt(1:3,nnlist(nkp,nn))# + -\verb#nncell(1:3,nkp,nn)# +\verb#nncell(1:3,nkp,nn)# \end{eqnarray*} and $\left\{|g_{n}\rangle\right\}$ are a set of initial trial orbitals. These are typically atom or bond-centred Gaussians that are modulated by -appropriate spherical harmonics. +appropriate spherical harmonics. Additional parameters should be specified in the \wannier\ input file. - diff --git a/doc/user_guide/wannier90.tex b/doc/user_guide/wannier90.tex index f895a17c3..6e622f747 100644 --- a/doc/user_guide/wannier90.tex +++ b/doc/user_guide/wannier90.tex @@ -9,22 +9,22 @@ \chapter{Methodology}\label{sec:method} Ref.~\cite{mostofi-cpc08}. First-principles codes typically solve the electronic structure of -periodic materials in terms of Bloch states, $\psi_{n{\bf k}}$. +periodic materials in terms of Bloch states, $\psi_{n{\bf k}}$. These extended states are characterised by a band index $n$ and crystal momentum ${\bf k}$. An alternative representation can be given in terms -of spatially localised functions known as Wannier functions (WF). The WF -centred on a lattice site ${\bf R}$, $w_{n{\bf R}}({\bf r})$, +of spatially localised functions known as Wannier functions (WF). The WF +centred on a lattice site ${\bf R}$, $w_{n{\bf R}}({\bf r})$, is written in terms of the set of Bloch states as \begin{equation} w_{n{\bf R}}({\bf r})=\frac{V}{(2\pi)^3}\int_{\mathrm{BZ}} \left[\sum_{m} U^{({\bf k})}_{mn} \psi_{m{\bf k}}({\bf - r})\right]e^{-\mathrm{i}{\bf k}.{\bf R}} \:\mathrm{d}{\bf k} \ , + r})\right]e^{-\mathrm{i}{\bf k}.{\bf R}} \:\mathrm{d}{\bf k} \ , \end{equation} where $V$ is the unit cell volume, the integral is over the Brillouin -zone (BZ), and $\Uk$ is a unitary matrix that mixes the Bloch +zone (BZ), and $\Uk$ is a unitary matrix that mixes the Bloch states at each ${\bf k}$. $\Uk$ is not uniquely defined and different choices will lead to WF with varying spatial localisations. We define -the spread $\Omega$ of the WF as +the spread $\Omega$ of the WF as \begin{equation} \Omega=\sum_n \left[\langle w_{n{\bf 0}}({\bf r})| r^2 | w_{n{\bf 0}}({\bf r}) \rangle - | \langle w_{n{\bf 0}}({\bf r})| {\bf r} @@ -37,31 +37,31 @@ \chapter{Methodology}\label{sec:method} $\Omega_{\rm D}$ and $\Omega_{\rm OD}$, \begin{equation} \Omega=\Omega_{\rm I}+{\tilde \Omega}=\Omega_{\rm I}+\Omega_{\rm - D}+\Omega_{\rm OD} + D}+\Omega_{\rm OD} \end{equation} where \begin{equation} \Omega_{{\rm I}}=\sum_n \left[\langle w_{n{\bf 0}}({\bf r})| r^2 | w_{n{\bf 0}}({\bf r}) \rangle - \sum_{{\bf R}m} \left| \langle w_{n{\bf R}}({\bf r})| {\bf r} | w_{n{\bf 0}}({\bf r}) \rangle \right| ^2 - \right] + \right] \end{equation} \begin{equation} \Omega_{\rm D}=\sum_n \sum_{{\bf R}\neq{\bf 0}} |\langle w_{n{\bf - R}}({\bf r})| {\bf r} | w_{n{\bf 0}}({\bf r}) \rangle|^2 + R}}({\bf r})| {\bf r} | w_{n{\bf 0}}({\bf r}) \rangle|^2 \end{equation} \begin{equation} \Omega_{\rm OD}=\sum_{m\neq n} \sum_{{\bf R}} |\langle w_{m{\bf R}}({\bf - r})| {\bf r} | w_{n{\bf 0}}({\bf r}) \rangle |^2 + r})| {\bf r} | w_{n{\bf 0}}({\bf r}) \rangle |^2 \end{equation} The MV method minimises the gauge dependent spread $\tilde{\Omega}$ with respect the set of $\Uk$ to obtain MLWF. \wannier\ requires two ingredients from an initial electronic -structure calculation. +structure calculation. \begin{enumerate} \item The overlaps between the cell periodic part of the Bloch states - $|u_{n{\bf k}}\rangle$ + $|u_{n{\bf k}}\rangle$ \begin{equation} M_{mn}^{(\bf{k,b})}=\langle u_{m{\bf k}}|u_{n{\bf k}+{\bf b}}\rangle, \end{equation} @@ -69,7 +69,7 @@ \chapter{Methodology}\label{sec:method} neighbours, are determined by \wannier\ according to the prescription outlined in Ref.~\cite{marzari-prb97}. \item As a starting guess the projection of the Bloch states - $|\psi_{n\bf{k}}\rangle$ onto trial localised orbitals $|g_{n}\rangle$ + $|\psi_{n\bf{k}}\rangle$ onto trial localised orbitals $|g_{n}\rangle$ \begin{equation} A_{mn}^{(\bf{k})}=\langle \psi_{m{\bf k}}|g_{n}\rangle, \end{equation} @@ -97,7 +97,7 @@ \section{Entangled Energy Bands}\label{sec:disentangle} k-point $\bf{k}$, $N^{({\bf k})}_{{\rm win}}$ states lie within this energy window. We obtain a set of $N$ Bloch states by performing a unitary transformation amongst the Bloch states which -fall within the energy window at each k-point: +fall within the energy window at each k-point: \begin{equation} | u_{n{\bf k}}^{{\rm opt}}\rangle = \sum_{m\in N^{({\bf k})}_{{\rm win}}} U^{{\rm dis}({\bf k})}_{mn} | u_{m{\bf k}}\rangle @@ -106,7 +106,7 @@ \section{Entangled Energy Bands}\label{sec:disentangle} matrix\footnote{As ${\bf U}^{{\rm dis}({\bf k})}$ is a rectangular matrix this is a unitary operation in the sense that $({\bf U}^{{\rm dis}({\bf k})})^{\dagger}{\bf U}^{{\rm dis}({\bf k})}={\bf 1}_N$.}. The - set of $\bf{U}^{{\rm dis}({\bf k})}$ are obtained by minimising + set of $\bf{U}^{{\rm dis}({\bf k})}$ are obtained by minimising the gauge invariant spread $\Omega_{{\rm I}}$ within the outer energy window. The MV procedure can then be used to minimise $\tilde{\Omega}$ and hence obtain MLWF for this optimal subspace. diff --git a/doc/wannier90.bib b/doc/wannier90.bib index 9573e129b..172cd855e 100644 --- a/doc/wannier90.bib +++ b/doc/wannier90.bib @@ -60,7 +60,7 @@ @article{souza-prb01 bands of copper we find WF's which are centered at the tetrahedral-interstitial sites, suggesting an alternative tight-binding parametrization.}, -Year = {2001} +Year = {2001} } @article{mostofi-cpc08, @@ -140,7 +140,7 @@ @article{mostofi-cpc08 Maximally localized Wannier functions for entangled energy bands, Phys. Rev. B 65 (2001) 035109. (C) 2007 Elsevier B.V. All rights reserved.}, -Year = {2008} +Year = {2008} } @article{wang-prb06, @@ -186,7 +186,7 @@ @article{wang-prb06 terms depending only on the Hamiltonian matrix elements, not on matrix elements of the position operator.}, -Year = {2006} +Year = {2006} } @@ -206,7 +206,7 @@ @article{lopez-prb12 Journal = {Phys. Rev. B}, Volume = {85}, Pages = {014435}, -Year = {2012} +Year = {2012} } @article{yates-prb07, @@ -243,7 +243,7 @@ @article{yates-prb07 coefficients can be evaluated analytically, producing numerically stable results even at band crossings and near weak avoided crossings.}, -Year = {2007} +Year = {2007} } @article{marzari-rmp12, @@ -253,7 +253,7 @@ @article{marzari-rmp12 Journal = {Rev. Mod. Phys.}, Volume = {84}, Pages = {1419}, -Year = {2012} +Year = {2012} } @article{marzari-arxiv98, @@ -271,7 +271,7 @@ @article{vanderbilt-prb90 Journal = {Phys. Rev. B}, Volume = {41}, Pages = {7892}, -Year = {1990} +Year = {1990} } @article{yao-prb07, @@ -281,7 +281,7 @@ @article{yao-prb07 Journal = {Phys. Rev. B}, Volume = {75}, Pages = {020401}, -Year = {2007} +Year = {2007} } @article{lee-prl05, @@ -310,7 +310,7 @@ @article{lee-prl05 act as strong scattering centers that degrade the ballistic conductance of the nanotubes already at low degrees of coverage.}, -Year = {2005} +Year = {2005} } @@ -377,7 +377,7 @@ @article{ceresoli-prb06 excellent agreement, thus providing strong empirical evidence in favor of the validity of the heuristic formula.}, -Year = {2006} +Year = {2006} } @@ -410,7 +410,7 @@ @article{gygi-cpc03 extension of the concept of MLWF to generalized minimum spread wavefunctions is proposed. (C) 2003 Elsevier B.V. All rights reserved.}, -Year = {2003} +Year = {2003} } @@ -447,7 +447,7 @@ @article{posternak-prb02 we choose them as the linear combinations that diagonalize the r(2) operator, so that they display the D-3d symmetry of the Mn-1 site.}, -Year = {2002} +Year = {2002} } @book{grosso-book00, @@ -522,7 +522,7 @@ @Article{yoda-sr15 author = {T. Yoda and T. Yokoyama and S. Murakami}, title = {Current-induced Orbital and Spin Magnetizations in Crystals with Helical Structure}, url={http://dx.doi.org/10.1038/srep12024}, - doi={10.1038/srep12024}, + doi={10.1038/srep12024}, journal = {Sci. Rep.}, volume = {5}, pages = {12024}, @@ -686,7 +686,7 @@ @article{MaterialsCloudArchiveEntry volume = {}, year = {2019}, note = {doi:\href{http://doi.org/10.24435/materialscloud:2019.0044/v2}{10.24435/materialscloud:2019.0044/v2}} -} +} @article{Pizzi_AiiDA, title = "AiiDA: automated interactive infrastructure and database for computational science", @@ -742,4 +742,3 @@ @article{Lihm_shift_eta_2021 doi = {10.1103/PhysRevB.103.247101}, url = {https://link.aps.org/doi/10.1103/PhysRevB.103.247101} } - diff --git a/examples/README b/examples/README index 5e3dff480..b8c69a350 100644 --- a/examples/README +++ b/examples/README @@ -59,7 +59,7 @@ example23: Silicon - G0W0 bands structure interpolation example24: Tellurium - gyrotropic effects -example25: Gallium Arsenide - Nonlinear shift current +example25: Gallium Arsenide - Nonlinear shift current example26: Gallium Arsenide - Selective localization and constrained centres @@ -73,6 +73,6 @@ example30: Gallium Arsenide - ac spin Hall conductivity example31: Platinum - Selected columns of density matrix algorithm for spinor wavefunctions -example32: Tungsten - SCDM parameters from projectability +example32: Tungsten - SCDM parameters from projectability -example33: BC2N - Expansion coefficients for kdotp bands +example33: BC2N - Expansion coefficients for kdotp bands diff --git a/examples/example03/silicon.amn b/examples/example03/silicon.amn index f6072d95b..449486666 100644 --- a/examples/example03/silicon.amn +++ b/examples/example03/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 -503.972348172530 2 1 1 892.950763763228 76.260721634836 3 1 1 -1.817901199005 199.674481480512 diff --git a/examples/example03/silicon.eig b/examples/example03/silicon.eig index 5f1459e2e..c3d6c88ee 100644 --- a/examples/example03/silicon.eig +++ b/examples/example03/silicon.eig @@ -1,768 +1,768 @@ - 1 1 -5.82184795595698 - 2 1 6.22851352806726 - 3 1 6.22851352806730 - 4 1 6.22851352806730 - 5 1 8.79933035559658 - 6 1 8.79933054461364 - 7 1 8.79933072556404 - 8 1 9.70555033956545 - 9 1 13.9976360773248 - 10 1 13.9976368312392 - 11 1 14.0125669847628 - 12 1 17.4551158815455 - 1 2 -5.00835175674957 - 2 2 2.27542882218500 - 3 2 5.45827284202603 - 4 2 5.45827284202610 - 5 2 8.27965683641076 - 6 2 9.74578558689111 - 7 2 9.74578563826205 - 8 2 13.1510839361805 - 9 2 13.4400892208538 - 10 2 13.4400909848465 - 11 2 15.1021143159274 - 12 2 17.9824078288854 - 1 3 -3.43097541339800 - 2 3 -0.829823208406647 - 3 3 5.01509582333461 - 4 3 5.01509582333463 - 5 3 7.79067033229976 - 6 3 9.56106050937395 - 7 3 9.56106089983952 - 8 3 13.8238211423743 - 9 3 16.7914351456189 - 10 3 16.7914412762764 - 11 3 17.5036730164544 - 12 3 17.6258989022800 - 1 4 -5.00835175674956 - 2 4 2.27542882218500 - 3 4 5.45827284202603 - 4 4 5.45827284202609 - 5 4 8.27965709796030 - 6 4 9.74578556862262 - 7 4 9.74578566761163 - 8 4 13.1510840662128 - 9 4 13.4400892540379 - 10 4 13.4400899787124 - 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11 63 18.7873875208469 + 12 63 19.4364239586863 + 1 64 -5.00835175674957 + 2 64 2.27542882218499 + 3 64 5.45827284202602 + 4 64 5.45827284202612 + 5 64 8.27965685312538 + 6 64 9.74578558869845 + 7 64 9.74578563277625 + 8 64 13.1510839535442 + 9 64 13.4400895849829 + 10 64 13.4400906994352 + 11 64 15.1021144733181 + 12 64 17.9823975464143 diff --git a/examples/example05/diamond.nscf b/examples/example05/diamond.nscf index a6b867662..2f79c7d5b 100644 --- a/examples/example05/diamond.nscf +++ b/examples/example05/diamond.nscf @@ -4,7 +4,7 @@ outdir='./', prefix='di' / - &system + &system ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1, ecutwfc =40.0, nbnd = 4, / @@ -17,7 +17,7 @@ ATOMIC_POSITIONS {crystal} C -0.125 -0.125 -0.125 C 0.125 0.125 0.125 K_POINTS {crystal} - 64 + 64 0.0000 0.0000 0.0000 0.0156250 0.0000 0.2500 0.0000 0.0156250 0.0000 0.5000 0.0000 0.0156250 diff --git a/examples/example05/diamond.pw2wan b/examples/example05/diamond.pw2wan index b88642a38..f33c768b0 100644 --- a/examples/example05/diamond.pw2wan +++ b/examples/example05/diamond.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'di' seedname = 'diamond' diff --git a/examples/example05/diamond.scf b/examples/example05/diamond.scf index 55127e893..0b8bffd94 100644 --- a/examples/example05/diamond.scf +++ b/examples/example05/diamond.scf @@ -5,14 +5,14 @@ pseudo_dir = '../../pseudo/', outdir='./' / - &system + &system ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1, - ecutwfc =40.0, + ecutwfc =40.0, / &electrons diagonalization='david' mixing_mode = 'plain' - mixing_beta = 0.7 + mixing_beta = 0.7 conv_thr = 1.0d-13 / ATOMIC_SPECIES diff --git a/examples/example06/copper.nscf b/examples/example06/copper.nscf index 2f417750b..1d4898bfa 100644 --- a/examples/example06/copper.nscf +++ b/examples/example06/copper.nscf @@ -16,11 +16,11 @@ diagonalization = 'cg' / ATOMIC_SPECIES - Cu 55.85 Cu.pz-n-van_ak.UPF + Cu 55.85 Cu.pz-n-van_ak.UPF ATOMIC_POSITIONS Cu 0.0 0.0 0.0 K_POINTS {crystal} - 64 + 64 0.0000 0.0000 0.0000 0.0156250 0.0000 0.2500 0.0000 0.0156250 0.0000 0.5000 0.0000 0.0156250 @@ -85,4 +85,3 @@ K_POINTS {crystal} 0.7500 0.2500 0.7500 0.0156250 0.7500 0.5000 0.7500 0.0156250 0.7500 0.7500 0.7500 0.0156250 - diff --git a/examples/example06/copper.pw2wan b/examples/example06/copper.pw2wan index 5619c64fa..0f448b566 100644 --- a/examples/example06/copper.pw2wan +++ b/examples/example06/copper.pw2wan @@ -5,4 +5,3 @@ seedname = 'copper' spin_component = 'none' / - diff --git a/examples/example06/copper.scf b/examples/example06/copper.scf index 5dce9b14f..06738d421 100644 --- a/examples/example06/copper.scf +++ b/examples/example06/copper.scf @@ -16,7 +16,7 @@ mixing_beta = 0.7 / ATOMIC_SPECIES - Cu 63.546 Cu.pz-n-van_ak.UPF + Cu 63.546 Cu.pz-n-van_ak.UPF ATOMIC_POSITIONS Cu 0.0 0.0 0.0 K_POINTS (automatic) diff --git a/examples/example07/silane.nscf b/examples/example07/silane.nscf index 351fb68da..689f726e3 100644 --- a/examples/example07/silane.nscf +++ b/examples/example07/silane.nscf @@ -22,10 +22,10 @@ ATOMIC_SPECIES Si 55 Si.pz-vbc.UPF H 1 H.pz-vbc.UPF -ATOMIC_POSITIONS angstrom - Si 0.000000000 0.000000000 0.000000000 - H 1.056551000 1.056551000 1.056551000 - H 1.056551000 -1.056551000 -1.056551000 - H -1.056551000 1.056551000 -1.056551000 - H -1.056551000 -1.056551000 1.056551000 +ATOMIC_POSITIONS angstrom + Si 0.000000000 0.000000000 0.000000000 + H 1.056551000 1.056551000 1.056551000 + H 1.056551000 -1.056551000 -1.056551000 + H -1.056551000 1.056551000 -1.056551000 + H -1.056551000 -1.056551000 1.056551000 K_POINTS {gamma} diff --git a/examples/example07/silane.pw2wan b/examples/example07/silane.pw2wan index a3cecb6c0..a00b1e53e 100644 --- a/examples/example07/silane.pw2wan +++ b/examples/example07/silane.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'sil' seedname = 'silane' diff --git a/examples/example07/silane.scf b/examples/example07/silane.scf index 49db5b9e0..1b02de761 100644 --- a/examples/example07/silane.scf +++ b/examples/example07/silane.scf @@ -21,10 +21,10 @@ ATOMIC_SPECIES Si 55 Si.pz-vbc.UPF H 1 H.pz-vbc.UPF -ATOMIC_POSITIONS angstrom - Si 0.000000000 0.000000000 0.000000000 - H 1.056551000 1.056551000 1.056551000 - H 1.056551000 -1.056551000 -1.056551000 - H -1.056551000 1.056551000 -1.056551000 - H -1.056551000 -1.056551000 1.056551000 +ATOMIC_POSITIONS angstrom + Si 0.000000000 0.000000000 0.000000000 + H 1.056551000 1.056551000 1.056551000 + H 1.056551000 -1.056551000 -1.056551000 + H -1.056551000 1.056551000 -1.056551000 + H -1.056551000 -1.056551000 1.056551000 K_POINTS {gamma} diff --git a/examples/example08/iron.nscf b/examples/example08/iron.nscf index b5b0388af..89584a1b3 100644 --- a/examples/example08/iron.nscf +++ b/examples/example08/iron.nscf @@ -7,7 +7,7 @@ / &system ibrav = 3, celldm(1) =5.4235, nat= 1, ntyp= 1, - ecutwfc =120.0, nspin = 2, nbnd= 14, ecutrho=800.0 + ecutwfc =120.0, nspin = 2, nbnd= 14, ecutrho=800.0 starting_magnetization = -1, nosym=.true. occupations='smearing', smearing='cold', degauss=0.02 / @@ -20,515 +20,515 @@ ATOMIC_POSITIONS Fe 0.0 0.0 0.0 K_POINTS {crystal} 512 - 0.00000000 0.00000000 0.00000000 1.953125e-03 - 0.00000000 0.00000000 0.12500000 1.953125e-03 - 0.00000000 0.00000000 0.25000000 1.953125e-03 - 0.00000000 0.00000000 0.37500000 1.953125e-03 - 0.00000000 0.00000000 0.50000000 1.953125e-03 - 0.00000000 0.00000000 0.62500000 1.953125e-03 - 0.00000000 0.00000000 0.75000000 1.953125e-03 - 0.00000000 0.00000000 0.87500000 1.953125e-03 - 0.00000000 0.12500000 0.00000000 1.953125e-03 - 0.00000000 0.12500000 0.12500000 1.953125e-03 - 0.00000000 0.12500000 0.25000000 1.953125e-03 - 0.00000000 0.12500000 0.37500000 1.953125e-03 - 0.00000000 0.12500000 0.50000000 1.953125e-03 - 0.00000000 0.12500000 0.62500000 1.953125e-03 - 0.00000000 0.12500000 0.75000000 1.953125e-03 - 0.00000000 0.12500000 0.87500000 1.953125e-03 - 0.00000000 0.25000000 0.00000000 1.953125e-03 - 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0.87500000 0.75000000 0.62500000 1.953125e-03 + 0.87500000 0.75000000 0.75000000 1.953125e-03 + 0.87500000 0.75000000 0.87500000 1.953125e-03 + 0.87500000 0.87500000 0.00000000 1.953125e-03 + 0.87500000 0.87500000 0.12500000 1.953125e-03 + 0.87500000 0.87500000 0.25000000 1.953125e-03 + 0.87500000 0.87500000 0.37500000 1.953125e-03 + 0.87500000 0.87500000 0.50000000 1.953125e-03 + 0.87500000 0.87500000 0.62500000 1.953125e-03 + 0.87500000 0.87500000 0.75000000 1.953125e-03 + 0.87500000 0.87500000 0.87500000 1.953125e-03 diff --git a/examples/example08/iron.scf b/examples/example08/iron.scf index 45606dd48..fe7a09e32 100644 --- a/examples/example08/iron.scf +++ b/examples/example08/iron.scf @@ -20,4 +20,3 @@ ATOMIC_POSITIONS Fe 0.0 0.0 0.0 K_POINTS (automatic) 16 16 16 0 0 0 - diff --git a/examples/example08/iron_dn.pw2wan b/examples/example08/iron_dn.pw2wan index 805a96e8e..38db2b2db 100644 --- a/examples/example08/iron_dn.pw2wan +++ b/examples/example08/iron_dn.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'Fe' seedname = 'iron_dn' diff --git a/examples/example08/iron_up.pw2wan b/examples/example08/iron_up.pw2wan index c8df135a1..d6d4ce254 100644 --- a/examples/example08/iron_up.pw2wan +++ b/examples/example08/iron_up.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'Fe' seedname = 'iron_up' diff --git a/examples/example09/BaTiO3.nscf b/examples/example09/BaTiO3.nscf index 1982d4236..eb5563cac 100644 --- a/examples/example09/BaTiO3.nscf +++ b/examples/example09/BaTiO3.nscf @@ -5,17 +5,17 @@ pseudo_dir = '../../pseudo/', outdir='./' / - &system + &system ibrav= 1, celldm(1) =7.44266, nat= 5, ntyp= 3, - ecutwfc =40.0, + ecutwfc =40.0, / &electrons conv_thr = 1.0d-10 / ATOMIC_SPECIES -O 8 O.pbe-van_ak.UPF +O 8 O.pbe-van_ak.UPF Ti 22 Ti.pbe-sp-van_ak.UPF -Ba 56 Ba-vdb-usp-pbe.UPF +Ba 56 Ba-vdb-usp-pbe.UPF ATOMIC_POSITIONS {crystal} Ba 0.0 0.0 0.0 Ti 0.5 0.5 0.5 @@ -24,67 +24,67 @@ O 0.5 0.5 0.0 O 0.5 0.0 0.5 K_POINTS crystal 64 - 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0.00000000 1.562500e-02 + 0.75000000 0.75000000 0.25000000 1.562500e-02 + 0.75000000 0.75000000 0.50000000 1.562500e-02 + 0.75000000 0.75000000 0.75000000 1.562500e-02 diff --git a/examples/example09/BaTiO3.pw2wan b/examples/example09/BaTiO3.pw2wan index 42c9556f8..6ad5260b6 100644 --- a/examples/example09/BaTiO3.pw2wan +++ b/examples/example09/BaTiO3.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'batio3' seedname = 'BaTiO3' diff --git a/examples/example09/BaTiO3.scf b/examples/example09/BaTiO3.scf index ce0ee3888..06559eb21 100644 --- a/examples/example09/BaTiO3.scf +++ b/examples/example09/BaTiO3.scf @@ -5,17 +5,17 @@ pseudo_dir = '../../pseudo/', outdir='./' / - &system + &system ibrav= 1, celldm(1) =7.44266, nat= 5, ntyp= 3, - ecutwfc =40.0, + ecutwfc =40.0, / &electrons conv_thr = 1.0d-10 / ATOMIC_SPECIES -O 8 O.pbe-van_ak.UPF +O 8 O.pbe-van_ak.UPF Ti 22 Ti.pbe-sp-van_ak.UPF -Ba 56 Ba-vdb-usp-pbe.UPF +Ba 56 Ba-vdb-usp-pbe.UPF ATOMIC_POSITIONS {crystal} Ba 0.0 0.0 0.0 Ti 0.5 0.5 0.5 diff --git a/examples/example10/graphite.nscf b/examples/example10/graphite.nscf index e5f02a193..06615e57f 100644 --- a/examples/example10/graphite.nscf +++ b/examples/example10/graphite.nscf @@ -23,7 +23,7 @@ CELL_PARAMETERS cubic 0.0000000000 2.4599989204 0.0000000000 0.0000000000 0.0000000000 6.8000000000 ATOMIC_SPECIES -C 12 C.pz-vbc.UPF +C 12 C.pz-vbc.UPF ATOMIC_POSITIONS crystal C 0.0000000000 0.0000000000 0.2500000000 C 0.0000000000 0.0000000000 0.7500000000 @@ -31,67 +31,67 @@ ATOMIC_POSITIONS crystal C -0.3333333333 -0.6666666667 0.7500000000 K_POINTS crystal 64 - 0.00000000 0.00000000 0.00000000 1.562500e-02 - 0.00000000 0.00000000 0.25000000 1.562500e-02 - 0.00000000 0.00000000 0.50000000 1.562500e-02 - 0.00000000 0.00000000 0.75000000 1.562500e-02 - 0.00000000 0.25000000 0.00000000 1.562500e-02 - 0.00000000 0.25000000 0.25000000 1.562500e-02 - 0.00000000 0.25000000 0.50000000 1.562500e-02 - 0.00000000 0.25000000 0.75000000 1.562500e-02 - 0.00000000 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0.75000000 0.00000000 0.00000000 1.562500e-02 + 0.75000000 0.00000000 0.25000000 1.562500e-02 + 0.75000000 0.00000000 0.50000000 1.562500e-02 + 0.75000000 0.00000000 0.75000000 1.562500e-02 + 0.75000000 0.25000000 0.00000000 1.562500e-02 + 0.75000000 0.25000000 0.25000000 1.562500e-02 + 0.75000000 0.25000000 0.50000000 1.562500e-02 + 0.75000000 0.25000000 0.75000000 1.562500e-02 + 0.75000000 0.50000000 0.00000000 1.562500e-02 + 0.75000000 0.50000000 0.25000000 1.562500e-02 + 0.75000000 0.50000000 0.50000000 1.562500e-02 + 0.75000000 0.50000000 0.75000000 1.562500e-02 + 0.75000000 0.75000000 0.00000000 1.562500e-02 + 0.75000000 0.75000000 0.25000000 1.562500e-02 + 0.75000000 0.75000000 0.50000000 1.562500e-02 + 0.75000000 0.75000000 0.75000000 1.562500e-02 diff --git a/examples/example10/graphite.pw2wan b/examples/example10/graphite.pw2wan index 4ac83e1a4..d033775e0 100644 --- a/examples/example10/graphite.pw2wan +++ b/examples/example10/graphite.pw2wan @@ -4,4 +4,3 @@ spin_component = 'none' seedname = 'graphite' / - diff --git a/examples/example10/graphite.scf b/examples/example10/graphite.scf index b88525b34..f8da80129 100644 --- a/examples/example10/graphite.scf +++ b/examples/example10/graphite.scf @@ -23,7 +23,7 @@ CELL_PARAMETERS cubic 0.0000000000 2.4599989204 0.0000000000 0.0000000000 0.0000000000 6.8000000000 ATOMIC_SPECIES -C 12 C.pz-vbc.UPF +C 12 C.pz-vbc.UPF ATOMIC_POSITIONS crystal C 0.0000000000 0.0000000000 0.2500000000 C 0.0000000000 0.0000000000 0.7500000000 @@ -31,4 +31,3 @@ ATOMIC_POSITIONS crystal C -0.3333333333 -0.6666666667 0.7500000000 K_POINTS (automatic) 10 10 10 0 0 0 - diff --git a/examples/example11/silicon.nscf b/examples/example11/silicon.nscf index 04e7b54a2..443dedae1 100644 --- a/examples/example11/silicon.nscf +++ b/examples/example11/silicon.nscf @@ -90,4 +90,4 @@ K_POINTS {crystal} 0.75000000 0.75000000 0.00000000 1.562500e-02 0.75000000 0.75000000 0.25000000 1.562500e-02 0.75000000 0.75000000 0.50000000 1.562500e-02 - 0.75000000 0.75000000 0.75000000 1.562500e-02 + 0.75000000 0.75000000 0.75000000 1.562500e-02 diff --git a/examples/example12/benzene.nscf b/examples/example12/benzene.nscf index f11963659..80a562c09 100644 --- a/examples/example12/benzene.nscf +++ b/examples/example12/benzene.nscf @@ -4,7 +4,7 @@ pseudo_dir = '../../pseudo/' outdir = './' / - &system + &system ibrav = 1 celldm(1) = 30 nat = 12 @@ -16,7 +16,7 @@ / &electrons diagonalization = 'david' - mixing_beta = 0.2 + mixing_beta = 0.2 conv_thr = 1.0e-8 diago_full_acc = true / diff --git a/examples/example12/benzene.pw2wan b/examples/example12/benzene.pw2wan index 5e66cd981..4de0c2f5e 100644 --- a/examples/example12/benzene.pw2wan +++ b/examples/example12/benzene.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'benz' seedname = 'benzene' diff --git a/examples/example12/benzene.scf b/examples/example12/benzene.scf index 36ce579f3..eaec06b95 100644 --- a/examples/example12/benzene.scf +++ b/examples/example12/benzene.scf @@ -5,18 +5,18 @@ pseudo_dir = '../../pseudo/' outdir = './' / - &system + &system ibrav = 1 celldm(1) = 30 nat = 12 ntyp = 2 ecutwfc = 30.0 ecutrho = 240.0 - occupations = 'fixed' + occupations = 'fixed' / &electrons diagonalization = 'david' - mixing_beta = 0.2 + mixing_beta = 0.2 conv_thr = 1.0e-8 / ATOMIC_SPECIES diff --git a/examples/example13/cnt55.nscf b/examples/example13/cnt55.nscf index 91ec551c2..c3a133cdb 100644 --- a/examples/example13/cnt55.nscf +++ b/examples/example13/cnt55.nscf @@ -12,7 +12,7 @@ ibrav=6 a=16.0 b=16.0 - c=2.4628 + c=2.4628 cosab=0.0 cosac=0.0 cosbc=0.0 @@ -33,7 +33,7 @@ diagonalization = 'cg' / ATOMIC_SPECIES - C 1 C.pbe-rrkjus.UPF + C 1 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 3.378034423 -0.712837316 -0.615700000 C 3.378034423 0.712837316 -0.615700000 diff --git a/examples/example13/cnt55.scf b/examples/example13/cnt55.scf index a41fa9e33..fa09ca385 100644 --- a/examples/example13/cnt55.scf +++ b/examples/example13/cnt55.scf @@ -13,7 +13,7 @@ ibrav=6 a=16.0 b=16.0 - c=2.4628 + c=2.4628 cosab=0.0 cosac=0.0 cosbc=0.0 @@ -31,7 +31,7 @@ conv_thr = 1.0d-10 / ATOMIC_SPECIES - C 1 C.pbe-rrkjus.UPF + C 1 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 3.378034423 -0.712837316 -0.615700000 C 3.378034423 0.712837316 -0.615700000 diff --git a/examples/example14/defected/Na_13chain.nscf b/examples/example14/defected/Na_13chain.nscf index 9e280b6cd..e68238080 100644 --- a/examples/example14/defected/Na_13chain.nscf +++ b/examples/example14/defected/Na_13chain.nscf @@ -1,44 +1,44 @@ -&control - calculation = 'nscf' - restart_mode = 'from_scratch' - prefix = 'Na_13chain' - outdir = './' +&control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Na_13chain' + outdir = './' pseudo_dir = '../../../pseudo/' - wf_collect = .true. -/ -&system - ibrav= 8 - a = 42.2500 - b = 10 - c = 10 - nat = 13 - ntyp = 1 - nbnd = 39 - ecutwfc = 30 - occupations = 'smearing' - smearing = 'cold' - degauss = 0.007 -/ -&electrons + wf_collect = .true. +/ +&system + ibrav= 8 + a = 42.2500 + b = 10 + c = 10 + nat = 13 + ntyp = 1 + nbnd = 39 + ecutwfc = 30 + occupations = 'smearing' + smearing = 'cold' + degauss = 0.007 +/ +&electrons mixing_beta = 0.2 - conv_thr = 1.0d-10 - diagonalization = 'cg' - startingwfc = 'random' -/ -ATOMIC_SPECIES - Na 22.9877 Na.pz-n-vbc.UPF -ATOMIC_POSITIONS {crystal} - Na 0.0385 0.5 0.5 - Na 0.1154 0.5 0.5 - Na 0.1923 0.5 0.5 - Na 0.2692 0.5 0.5 - Na 0.3462 0.5 0.5 - Na 0.4231 0.5 0.5 - Na 0.4500 0.5 0.5 - Na 0.5769 0.5 0.5 - Na 0.6538 0.5 0.5 - Na 0.7308 0.5 0.5 - Na 0.8077 0.5 0.5 - Na 0.8846 0.5 0.5 - Na 0.9615 0.5 0.5 -K_POINTS {gamma} + conv_thr = 1.0d-10 + diagonalization = 'cg' + startingwfc = 'random' +/ +ATOMIC_SPECIES + Na 22.9877 Na.pz-n-vbc.UPF +ATOMIC_POSITIONS {crystal} + Na 0.0385 0.5 0.5 + Na 0.1154 0.5 0.5 + Na 0.1923 0.5 0.5 + Na 0.2692 0.5 0.5 + Na 0.3462 0.5 0.5 + Na 0.4231 0.5 0.5 + Na 0.4500 0.5 0.5 + Na 0.5769 0.5 0.5 + Na 0.6538 0.5 0.5 + Na 0.7308 0.5 0.5 + Na 0.8077 0.5 0.5 + Na 0.8846 0.5 0.5 + Na 0.9615 0.5 0.5 +K_POINTS {gamma} diff --git a/examples/example14/defected/Na_13chain.scf b/examples/example14/defected/Na_13chain.scf index b8b0ab679..f8c5c57e2 100644 --- a/examples/example14/defected/Na_13chain.scf +++ b/examples/example14/defected/Na_13chain.scf @@ -1,43 +1,43 @@ -&control - calculation = 'scf' - restart_mode = 'from_scratch' - prefix = 'Na_13chain' - outdir = './' +&control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'Na_13chain' + outdir = './' pseudo_dir = '../../../pseudo/' - wf_collect = .true. -/ -&system - ibrav= 8 - a = 42.2500 - b = 10 - c = 10 - nat = 13 - ntyp = 1 - ecutwfc = 30 - occupations = 'smearing' - smearing = 'cold' - degauss = 0.007 -/ -&electrons - mixing_beta = 0.2 - conv_thr = 1.0d-10 - diagonalization = 'cg' - startingwfc = 'random' -/ -ATOMIC_SPECIES - Na 22.9877 Na.pz-n-vbc.UPF -ATOMIC_POSITIONS {crystal} - Na 0.0385 0.5 0.5 - Na 0.1154 0.5 0.5 - Na 0.1923 0.5 0.5 - Na 0.2692 0.5 0.5 - Na 0.3462 0.5 0.5 - Na 0.4231 0.5 0.5 - Na 0.4500 0.5 0.5 - Na 0.5769 0.5 0.5 - Na 0.6538 0.5 0.5 - Na 0.7308 0.5 0.5 - Na 0.8077 0.5 0.5 - Na 0.8846 0.5 0.5 - Na 0.9615 0.5 0.5 -K_POINTS {gamma} + wf_collect = .true. +/ +&system + ibrav= 8 + a = 42.2500 + b = 10 + c = 10 + nat = 13 + ntyp = 1 + ecutwfc = 30 + occupations = 'smearing' + smearing = 'cold' + degauss = 0.007 +/ +&electrons + mixing_beta = 0.2 + conv_thr = 1.0d-10 + diagonalization = 'cg' + startingwfc = 'random' +/ +ATOMIC_SPECIES + Na 22.9877 Na.pz-n-vbc.UPF +ATOMIC_POSITIONS {crystal} + Na 0.0385 0.5 0.5 + Na 0.1154 0.5 0.5 + Na 0.1923 0.5 0.5 + Na 0.2692 0.5 0.5 + Na 0.3462 0.5 0.5 + Na 0.4231 0.5 0.5 + Na 0.4500 0.5 0.5 + Na 0.5769 0.5 0.5 + Na 0.6538 0.5 0.5 + Na 0.7308 0.5 0.5 + Na 0.8077 0.5 0.5 + Na 0.8846 0.5 0.5 + Na 0.9615 0.5 0.5 +K_POINTS {gamma} diff --git a/examples/example14/periodic/Na_chain.nscf b/examples/example14/periodic/Na_chain.nscf index 5757fab1d..0856f6c13 100644 --- a/examples/example14/periodic/Na_chain.nscf +++ b/examples/example14/periodic/Na_chain.nscf @@ -1,39 +1,39 @@ -&control - calculation = 'nscf' - restart_mode = 'from_scratch' - prefix = 'Na_chain' - outdir = './' - pseudo_dir = '../../../pseudo/' +&control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Na_chain' + outdir = './' + pseudo_dir = '../../../pseudo/' wf_collect = .true. -/ -&system - ibrav= 8 - a = 9.75 - b = 10 - c = 10 - nat = 3 - ntyp = 1 - nbnd = 9 - ecutwfc = 30 - occupations = 'smearing' - smearing = 'cold' - degauss = 0.007 -/ -&electrons +/ +&system + ibrav= 8 + a = 9.75 + b = 10 + c = 10 + nat = 3 + ntyp = 1 + nbnd = 9 + ecutwfc = 30 + occupations = 'smearing' + smearing = 'cold' + degauss = 0.007 +/ +&electrons mixing_beta = 0.2 - conv_thr = 1.0d-10 - diagonalization = 'cg' - startingwfc = 'random' -/ -ATOMIC_SPECIES - Na 22.9877 Na.pz-n-vbc.UPF + conv_thr = 1.0d-10 + diagonalization = 'cg' + startingwfc = 'random' +/ +ATOMIC_SPECIES + Na 22.9877 Na.pz-n-vbc.UPF ATOMIC_POSITIONS {crystal} Na 0.166666667 0.5 0.5 Na 0.500000000 0.5 0.5 Na 0.833333333 0.5 0.5 K_POINTS {crystal} 4 - 0.00000000 0.00000000 0.00000000 2.500000e-01 - 0.25000000 0.00000000 0.00000000 2.500000e-01 - 0.50000000 0.00000000 0.00000000 2.500000e-01 + 0.00000000 0.00000000 0.00000000 2.500000e-01 + 0.25000000 0.00000000 0.00000000 2.500000e-01 + 0.50000000 0.00000000 0.00000000 2.500000e-01 0.75000000 0.00000000 0.00000000 2.500000e-01 diff --git a/examples/example14/periodic/Na_chain.scf b/examples/example14/periodic/Na_chain.scf index ee94e836a..95a90cf11 100644 --- a/examples/example14/periodic/Na_chain.scf +++ b/examples/example14/periodic/Na_chain.scf @@ -1,38 +1,38 @@ -&control - calculation = 'scf' - restart_mode = 'from_scratch' - prefix = 'Na_chain' - outdir = './' - pseudo_dir = '../../../pseudo/' +&control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'Na_chain' + outdir = './' + pseudo_dir = '../../../pseudo/' wf_collect = .true. -/ -&system - ibrav= 8 - a = 9.75 - b = 10 - c = 10 +/ +&system + ibrav= 8 + a = 9.75 + b = 10 + c = 10 nat = 3 - ntyp = 1 - ecutwfc = 30 - occupations = 'smearing' - smearing = 'cold' - degauss = 0.007 -/ -&electrons - mixing_beta = 0.2 - conv_thr = 1.0d-10 - diagonalization = 'cg' - startingwfc = 'random' -/ -ATOMIC_SPECIES - Na 22.9877 Na.pz-n-vbc.UPF -ATOMIC_POSITIONS {crystal} + ntyp = 1 + ecutwfc = 30 + occupations = 'smearing' + smearing = 'cold' + degauss = 0.007 +/ +&electrons + mixing_beta = 0.2 + conv_thr = 1.0d-10 + diagonalization = 'cg' + startingwfc = 'random' +/ +ATOMIC_SPECIES + Na 22.9877 Na.pz-n-vbc.UPF +ATOMIC_POSITIONS {crystal} Na 0.166666667 0.5 0.5 Na 0.500000000 0.5 0.5 - Na 0.833333333 0.5 0.5 + Na 0.833333333 0.5 0.5 K_POINTS crystal 4 - 0.00000000 0.00000000 0.00000000 2.500000e-01 - 0.25000000 0.00000000 0.00000000 2.500000e-01 - 0.50000000 0.00000000 0.00000000 2.500000e-01 + 0.00000000 0.00000000 0.00000000 2.500000e-01 + 0.25000000 0.00000000 0.00000000 2.500000e-01 + 0.50000000 0.00000000 0.00000000 2.500000e-01 0.75000000 0.00000000 0.00000000 2.500000e-01 diff --git a/examples/example15/defected/cnt+si.nscf b/examples/example15/defected/cnt+si.nscf index 335a87ff2..84aa9955e 100644 --- a/examples/example15/defected/cnt+si.nscf +++ b/examples/example15/defected/cnt+si.nscf @@ -15,7 +15,7 @@ ntyp = 2 nbnd = 1100 ecutwfc = 60 - occupations = "smearing" + occupations = "smearing" degauss = 0.02 / &electrons diff --git a/examples/example15/defected/cnt+si.pw2wan b/examples/example15/defected/cnt+si.pw2wan index 149b7202f..1dd60a142 100644 --- a/examples/example15/defected/cnt+si.pw2wan +++ b/examples/example15/defected/cnt+si.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'cnt+si' seedname = 'cnt+si' @@ -6,4 +6,3 @@ write_amn = .true. write_unkg = .true. / - diff --git a/examples/example15/defected/cnt+si.scf b/examples/example15/defected/cnt+si.scf index db2069425..cedabc3ec 100644 --- a/examples/example15/defected/cnt+si.scf +++ b/examples/example15/defected/cnt+si.scf @@ -14,7 +14,7 @@ nat = 220 ntyp = 2 ecutwfc = 60 - occupations = "smearing" + occupations = "smearing" degauss = 0.02 / &electrons diff --git a/examples/example15/periodic/cnt.nscf b/examples/example15/periodic/cnt.nscf index 015e93a4c..102b71aae 100644 --- a/examples/example15/periodic/cnt.nscf +++ b/examples/example15/periodic/cnt.nscf @@ -9,12 +9,12 @@ ibrav= 8 celldm(1) = 26.2945 celldm(2) = 0.9861986347 - celldm(3) = 0.3061590827 + celldm(3) = 0.3061590827 nat = 20 ntyp = 1 nbnd = 100 ecutwfc = 60 - occupations = "smearing" + occupations = "smearing" degauss = 0.02 nosym = .true. / @@ -47,13 +47,13 @@ C -0.60481349 -1.86142453 1.42000000 C 0.60481349 -1.86142453 3.55000000 K_POINTS crystal 10 - 0.00000000 0.00000000 0.00000000 1.000000e-01 - 0.00000000 0.00000000 0.10000000 1.000000e-01 - 0.00000000 0.00000000 0.20000000 1.000000e-01 - 0.00000000 0.00000000 0.30000000 1.000000e-01 - 0.00000000 0.00000000 0.40000000 1.000000e-01 - 0.00000000 0.00000000 0.50000000 1.000000e-01 - 0.00000000 0.00000000 0.60000000 1.000000e-01 - 0.00000000 0.00000000 0.70000000 1.000000e-01 - 0.00000000 0.00000000 0.80000000 1.000000e-01 + 0.00000000 0.00000000 0.00000000 1.000000e-01 + 0.00000000 0.00000000 0.10000000 1.000000e-01 + 0.00000000 0.00000000 0.20000000 1.000000e-01 + 0.00000000 0.00000000 0.30000000 1.000000e-01 + 0.00000000 0.00000000 0.40000000 1.000000e-01 + 0.00000000 0.00000000 0.50000000 1.000000e-01 + 0.00000000 0.00000000 0.60000000 1.000000e-01 + 0.00000000 0.00000000 0.70000000 1.000000e-01 + 0.00000000 0.00000000 0.80000000 1.000000e-01 0.00000000 0.00000000 0.90000000 1.000000e-01 diff --git a/examples/example15/periodic/cnt.pw2wan b/examples/example15/periodic/cnt.pw2wan index c42241a13..14aabb0d3 100644 --- a/examples/example15/periodic/cnt.pw2wan +++ b/examples/example15/periodic/cnt.pw2wan @@ -1,8 +1,7 @@ -&inputpp +&inputpp outdir = './' prefix = 'cnt' seedname = 'cnt' write_mmn = .true. write_amn = .true. / - diff --git a/examples/example15/periodic/cnt.scf b/examples/example15/periodic/cnt.scf index 85d73d779..2a0d770da 100644 --- a/examples/example15/periodic/cnt.scf +++ b/examples/example15/periodic/cnt.scf @@ -14,7 +14,7 @@ nat = 20 ntyp = 1 ecutwfc = 60 - occupations = "smearing" + occupations = "smearing" degauss = 0.02 nosym = .true. / @@ -47,13 +47,13 @@ C -0.60481349 -1.86142453 1.42000000 C 0.60481349 -1.86142453 3.55000000 K_POINTS crystal 10 - 0.00000000 0.00000000 0.00000000 1.000000e-01 - 0.00000000 0.00000000 0.10000000 1.000000e-01 - 0.00000000 0.00000000 0.20000000 1.000000e-01 - 0.00000000 0.00000000 0.30000000 1.000000e-01 - 0.00000000 0.00000000 0.40000000 1.000000e-01 - 0.00000000 0.00000000 0.50000000 1.000000e-01 - 0.00000000 0.00000000 0.60000000 1.000000e-01 - 0.00000000 0.00000000 0.70000000 1.000000e-01 - 0.00000000 0.00000000 0.80000000 1.000000e-01 + 0.00000000 0.00000000 0.00000000 1.000000e-01 + 0.00000000 0.00000000 0.10000000 1.000000e-01 + 0.00000000 0.00000000 0.20000000 1.000000e-01 + 0.00000000 0.00000000 0.30000000 1.000000e-01 + 0.00000000 0.00000000 0.40000000 1.000000e-01 + 0.00000000 0.00000000 0.50000000 1.000000e-01 + 0.00000000 0.00000000 0.60000000 1.000000e-01 + 0.00000000 0.00000000 0.70000000 1.000000e-01 + 0.00000000 0.00000000 0.80000000 1.000000e-01 0.00000000 0.00000000 0.90000000 1.000000e-01 diff --git a/examples/example16-noqe/Si.amn b/examples/example16-noqe/Si.amn index d735594f3..f4aa8e1e7 100644 --- a/examples/example16-noqe/Si.amn +++ b/examples/example16-noqe/Si.amn @@ -1,4 +1,4 @@ - Created on 8May2013 at 10:35:40 + Created on 8May2013 at 10:35:40 12 64 8 1 1 1 -0.304634414774 0.316496894263 2 1 1 -0.085920853793 -0.277296182775 diff --git a/examples/example16-noqe/Si.mmn b/examples/example16-noqe/Si.mmn index 3635f7b94..4d1b68e4f 100644 --- a/examples/example16-noqe/Si.mmn +++ b/examples/example16-noqe/Si.mmn @@ -1,4 +1,4 @@ - Created on 8May2013 at 10:35:43 + Created on 8May2013 at 10:35:43 12 64 8 1 2 0 0 0 -0.823083629313 0.557935727190 diff --git a/examples/example16-withqe/Si.nscf b/examples/example16-withqe/Si.nscf index 04e7b54a2..443dedae1 100644 --- a/examples/example16-withqe/Si.nscf +++ b/examples/example16-withqe/Si.nscf @@ -90,4 +90,4 @@ K_POINTS {crystal} 0.75000000 0.75000000 0.00000000 1.562500e-02 0.75000000 0.75000000 0.25000000 1.562500e-02 0.75000000 0.75000000 0.50000000 1.562500e-02 - 0.75000000 0.75000000 0.75000000 1.562500e-02 + 0.75000000 0.75000000 0.75000000 1.562500e-02 diff --git a/examples/example16-withqe/Si.pw2wan b/examples/example16-withqe/Si.pw2wan index 92197b436..9a9aac583 100644 --- a/examples/example16-withqe/Si.pw2wan +++ b/examples/example16-withqe/Si.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'si' seedname = 'Si' diff --git a/examples/example17/Fe.nscf b/examples/example17/Fe.nscf index ca6a08449..cce5d7318 100644 --- a/examples/example17/Fe.nscf +++ b/examples/example17/Fe.nscf @@ -11,7 +11,7 @@ lspinorb=.true., noncolin=.true., starting_magnetization(1) = -1, - nbnd=28 + nbnd=28 occupations='smearing', smearing='cold', degauss=0.02 nosym=.true. / @@ -21,520 +21,520 @@ conv_thr=1.0e-10 / ATOMIC_SPECIES - Fe 55.85 Fe.jry.pbe.UPF + Fe 55.85 Fe.jry.pbe.UPF ATOMIC_POSITIONS Fe 0.0 0.0 0.0 K_POINTS crystal 512 - 0.00000000 0.00000000 0.00000000 1.953125e-03 - 0.00000000 0.00000000 0.12500000 1.953125e-03 - 0.00000000 0.00000000 0.25000000 1.953125e-03 - 0.00000000 0.00000000 0.37500000 1.953125e-03 - 0.00000000 0.00000000 0.50000000 1.953125e-03 - 0.00000000 0.00000000 0.62500000 1.953125e-03 - 0.00000000 0.00000000 0.75000000 1.953125e-03 - 0.00000000 0.00000000 0.87500000 1.953125e-03 - 0.00000000 0.12500000 0.00000000 1.953125e-03 - 0.00000000 0.12500000 0.12500000 1.953125e-03 - 0.00000000 0.12500000 0.25000000 1.953125e-03 - 0.00000000 0.12500000 0.37500000 1.953125e-03 - 0.00000000 0.12500000 0.50000000 1.953125e-03 - 0.00000000 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a/examples/example17/Fe.scf b/examples/example17/Fe.scf index 1a5b70b87..e6baabe97 100644 --- a/examples/example17/Fe.scf +++ b/examples/example17/Fe.scf @@ -9,7 +9,7 @@ ibrav = 3, celldm(1) =5.4235, nat= 1, ntyp= 1, ecutwfc =120.0 lspinorb=.true., - noncolin=.true., + noncolin=.true., starting_magnetization(1) = -1 occupations='smearing', smearing='cold', degauss=0.02 / @@ -19,9 +19,8 @@ conv_thr=1.0e-8 / ATOMIC_SPECIES - Fe 55.85 Fe.jry.pbe.UPF + Fe 55.85 Fe.jry.pbe.UPF ATOMIC_POSITIONS Fe 0.0 0.0 0.0 K_POINTS (automatic) 16 16 16 0 0 0 - diff --git a/examples/example17/iron_updn-kslice-fermi_lines.py b/examples/example17/iron_updn-kslice-fermi_lines.py index 47b4d9af4..0a5a2a6a4 100644 --- a/examples/example17/iron_updn-kslice-fermi_lines.py +++ b/examples/example17/iron_updn-kslice-fermi_lines.py @@ -2,22 +2,22 @@ import numpy as np import matplotlib.mlab as ml from collections import OrderedDict - + points = np.loadtxt('iron_up-kslice-coord.dat') points_x=points[:,0] points_y=points[:,1] num_pt=len(points) - + area= 4.792898 - + x_coord=list(OrderedDict.fromkeys(points_x)) y_coord=list(OrderedDict.fromkeys(points_y)) dimx=len(x_coord) dimy=len(y_coord) - + # Energy level for isocontours (typically the Fermi level) ef= 12.625600 - + bands_up=np.loadtxt('iron_up-kslice-bands.dat') bands_dn=np.loadtxt('iron_dn-kslice-bands.dat') numbands=bands_up.size//num_pt @@ -26,16 +26,16 @@ for i in range(numbands): pl.contour(x_coord,y_coord,bbands_up[:,:,i],[ef],colors="red") pl.contour(x_coord,y_coord,bbands_dn[:,:,i],[ef],colors="blue") - + # Remove the axes ax = pl.gca() ax.xaxis.set_visible(False) ax.yaxis.set_visible(False) - + pl.axes().set_aspect('equal') - + outfile = 'iron_updn-fermi_lines.pdf' - - + + pl.savefig(outfile) pl.show() diff --git a/examples/example18/Fe.nscf b/examples/example18/Fe.nscf index ca6a08449..cce5d7318 100644 --- a/examples/example18/Fe.nscf +++ b/examples/example18/Fe.nscf @@ -11,7 +11,7 @@ lspinorb=.true., noncolin=.true., 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a/examples/example18/Fe.scf +++ b/examples/example18/Fe.scf @@ -9,7 +9,7 @@ ibrav = 3, celldm(1) =5.4235, nat= 1, ntyp= 1, ecutwfc =120.0 lspinorb=.true., - noncolin=.true., + noncolin=.true., starting_magnetization(1) = -1 occupations='smearing', smearing='cold', degauss=0.02 / @@ -19,9 +19,8 @@ conv_thr=1.0e-8 / ATOMIC_SPECIES - Fe 55.85 Fe.jry.pbe.UPF + Fe 55.85 Fe.jry.pbe.UPF ATOMIC_POSITIONS Fe 0.0 0.0 0.0 K_POINTS (automatic) 16 16 16 0 0 0 - diff --git a/examples/example19/Fe.nscf b/examples/example19/Fe.nscf index ca6a08449..cce5d7318 100644 --- a/examples/example19/Fe.nscf +++ b/examples/example19/Fe.nscf @@ -11,7 +11,7 @@ lspinorb=.true., noncolin=.true., starting_magnetization(1) = -1, - nbnd=28 + nbnd=28 occupations='smearing', smearing='cold', degauss=0.02 nosym=.true. / @@ -21,520 +21,520 @@ conv_thr=1.0e-10 / ATOMIC_SPECIES - Fe 55.85 Fe.jry.pbe.UPF + Fe 55.85 Fe.jry.pbe.UPF ATOMIC_POSITIONS Fe 0.0 0.0 0.0 K_POINTS crystal 512 - 0.00000000 0.00000000 0.00000000 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b/examples/example20/LaVO3.scf @@ -24,10 +24,10 @@ mixing_beta = 0.5, / -ATOMIC_SPECIES - La 138.90547 La.pbe-nsp-van.UPF - V 50.9415 V.pbe-sp-van.UPF - O 15.9994 O.pbe-rrkjus.UPF +ATOMIC_SPECIES + La 138.90547 La.pbe-nsp-van.UPF + V 50.9415 V.pbe-sp-van.UPF + O 15.9994 O.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal @@ -38,5 +38,4 @@ ATOMIC_POSITIONS crystal O 0.500000000000000 0.500000000000000 0.000000000000000 K_POINTS automatic - 6 6 6 0 0 0 - + 6 6 6 0 0 0 diff --git a/examples/example20/SrMnO3/SrMnO3-d.pw2wan b/examples/example20/SrMnO3/SrMnO3-d.pw2wan index 39ed14ab6..3ecf908cb 100644 --- a/examples/example20/SrMnO3/SrMnO3-d.pw2wan +++ b/examples/example20/SrMnO3/SrMnO3-d.pw2wan @@ -4,5 +4,3 @@ seedname = 'SrMnO3-d', write_unk = .false. / - - diff --git a/examples/example20/SrMnO3/SrMnO3-eg.pw2wan b/examples/example20/SrMnO3/SrMnO3-eg.pw2wan index 7e14ae5bc..745152e3e 100644 --- a/examples/example20/SrMnO3/SrMnO3-eg.pw2wan +++ b/examples/example20/SrMnO3/SrMnO3-eg.pw2wan @@ -3,5 +3,3 @@ prefix = 'SrMnO3', seedname = 'SrMnO3-eg', / - - diff --git a/examples/example20/SrMnO3/SrMnO3-t2g.pw2wan b/examples/example20/SrMnO3/SrMnO3-t2g.pw2wan index 1a3f0f840..7560da5ed 100644 --- a/examples/example20/SrMnO3/SrMnO3-t2g.pw2wan +++ b/examples/example20/SrMnO3/SrMnO3-t2g.pw2wan @@ -3,5 +3,3 @@ prefix = 'SrMnO3', seedname = 'SrMnO3-t2g', / - - diff --git a/examples/example20/SrMnO3/SrMnO3.nscf b/examples/example20/SrMnO3/SrMnO3.nscf index 763c64c15..87caeca69 100644 --- a/examples/example20/SrMnO3/SrMnO3.nscf +++ b/examples/example20/SrMnO3/SrMnO3.nscf @@ -24,10 +24,10 @@ conv_thr = 1.d-8, / -ATOMIC_SPECIES - Sr 87.62 Sr.pbe-nsp-van.UPF - Mn 54.938045 Mn.pbe-sp-van.UPF - O 15.9994 O.pbe-rrkjus.UPF +ATOMIC_SPECIES + Sr 87.62 Sr.pbe-nsp-van.UPF + Mn 54.938045 Mn.pbe-sp-van.UPF + O 15.9994 O.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal @@ -38,221 +38,220 @@ ATOMIC_POSITIONS crystal O 0.500000000000000 0.500000000000000 0.000000000000000 K_POINTS crystal - 216 - 0.0000000000000000 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a/examples/example20/SrMnO3/SrMnO3.scf +++ b/examples/example20/SrMnO3/SrMnO3.scf @@ -24,10 +24,10 @@ mixing_beta = 0.5, / -ATOMIC_SPECIES - Sr 87.62 Sr.pbe-nsp-van.UPF - Mn 54.938045 Mn.pbe-sp-van.UPF - O 15.9994 O.pbe-rrkjus.UPF +ATOMIC_SPECIES + Sr 87.62 Sr.pbe-nsp-van.UPF + Mn 54.938045 Mn.pbe-sp-van.UPF + O 15.9994 O.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal @@ -38,5 +38,4 @@ ATOMIC_POSITIONS crystal O 0.500000000000000 0.500000000000000 0.000000000000000 K_POINTS automatic - 6 6 6 0 0 0 - + 6 6 6 0 0 0 diff --git a/examples/example21/README b/examples/example21/README index 049dbaeb6..2af85922f 100644 --- a/examples/example21/README +++ b/examples/example21/README @@ -1,17 +1,17 @@ # Symmetry-adapted mode -Additional input in GaAs.win file - site_symmetry = .true. (default value is .false.) +Additional input in GaAs.win file + site_symmetry = .true. (default value is .false.) symmetrize_eps = 1d-9 (default value is 1d-3 ) -Additional input in GaAs.pw2wan file +Additional input in GaAs.pw2wan file write_dmn = .true. -Working directories - atom_centered_As_sp : one s-like and three p-like Wannier functions centered at As - atom_centered_Ga_p : three p-like Wannier functions centered at Ga - atom_centered_Ga_s : one s-like Wannier function centered at Ga - atom_centered_Ga_sp : one s-like and three p-like Wannier functions centered at Ga - bond_centered : four bond-centered Wannier functions in symmetry-adapted mode +Working directories + atom_centered_As_sp : one s-like and three p-like Wannier functions centered at As + atom_centered_Ga_p : three p-like Wannier functions centered at Ga + atom_centered_Ga_s : one s-like Wannier function centered at Ga + atom_centered_Ga_sp : one s-like and three p-like Wannier functions centered at Ga + bond_centered : four bond-centered Wannier functions in symmetry-adapted mode diff --git a/examples/example21/atom_centered_As_sp/GaAs.nscf b/examples/example21/atom_centered_As_sp/GaAs.nscf index 7b834117c..5a99d0677 100644 --- a/examples/example21/atom_centered_As_sp/GaAs.nscf +++ b/examples/example21/atom_centered_As_sp/GaAs.nscf @@ -27,73 +27,73 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example21/atom_centered_As_sp/GaAs.scf b/examples/example21/atom_centered_As_sp/GaAs.scf index 6f9c225b8..343a3d39f 100644 --- a/examples/example21/atom_centered_As_sp/GaAs.scf +++ b/examples/example21/atom_centered_As_sp/GaAs.scf @@ -26,7 +26,7 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 diff --git a/examples/example21/atom_centered_Ga_p/GaAs.nscf b/examples/example21/atom_centered_Ga_p/GaAs.nscf index 7b834117c..5a99d0677 100644 --- a/examples/example21/atom_centered_Ga_p/GaAs.nscf +++ b/examples/example21/atom_centered_Ga_p/GaAs.nscf @@ -27,73 +27,73 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example21/atom_centered_Ga_p/GaAs.scf b/examples/example21/atom_centered_Ga_p/GaAs.scf index 6f9c225b8..343a3d39f 100644 --- a/examples/example21/atom_centered_Ga_p/GaAs.scf +++ b/examples/example21/atom_centered_Ga_p/GaAs.scf @@ -26,7 +26,7 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 diff --git a/examples/example21/atom_centered_Ga_s/GaAs.nscf b/examples/example21/atom_centered_Ga_s/GaAs.nscf index 7b834117c..5a99d0677 100644 --- a/examples/example21/atom_centered_Ga_s/GaAs.nscf +++ b/examples/example21/atom_centered_Ga_s/GaAs.nscf @@ -27,73 +27,73 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example21/atom_centered_Ga_s/GaAs.scf b/examples/example21/atom_centered_Ga_s/GaAs.scf index 6f9c225b8..343a3d39f 100644 --- a/examples/example21/atom_centered_Ga_s/GaAs.scf +++ b/examples/example21/atom_centered_Ga_s/GaAs.scf @@ -26,7 +26,7 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 diff --git a/examples/example21/atom_centered_Ga_sp/GaAs.nscf b/examples/example21/atom_centered_Ga_sp/GaAs.nscf index 7b834117c..5a99d0677 100644 --- a/examples/example21/atom_centered_Ga_sp/GaAs.nscf +++ b/examples/example21/atom_centered_Ga_sp/GaAs.nscf @@ -27,73 +27,73 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example21/atom_centered_Ga_sp/GaAs.scf b/examples/example21/atom_centered_Ga_sp/GaAs.scf index 6f9c225b8..343a3d39f 100644 --- a/examples/example21/atom_centered_Ga_sp/GaAs.scf +++ b/examples/example21/atom_centered_Ga_sp/GaAs.scf @@ -26,7 +26,7 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 diff --git a/examples/example21/bond_centered/GaAs.nscf b/examples/example21/bond_centered/GaAs.nscf index 7b834117c..5a99d0677 100644 --- a/examples/example21/bond_centered/GaAs.nscf +++ b/examples/example21/bond_centered/GaAs.nscf @@ -27,73 +27,73 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example21/bond_centered/GaAs.scf b/examples/example21/bond_centered/GaAs.scf index 6f9c225b8..343a3d39f 100644 --- a/examples/example21/bond_centered/GaAs.scf +++ b/examples/example21/bond_centered/GaAs.scf @@ -26,7 +26,7 @@ / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 diff --git a/examples/example22/README b/examples/example22/README index 7e36cbe01..9f5a6c301 100644 --- a/examples/example22/README +++ b/examples/example22/README @@ -1,22 +1,22 @@ # Symmetry-adapted mode -Additional input in Cu.win file - site_symmetry = .true. (default value is .false.) +Additional input in Cu.win file + site_symmetry = .true. (default value is .false.) symmetrize_eps = 1d-9 (default value is 1d-3 ) -Additional input in Cu.pw2wan file +Additional input in Cu.pw2wan file write_dmn = .true. -Working directories - s_at_0.00 : s-like Wannier function centered at (0,0,0) + atomic-centered d-like Wannier functions - s_at_0.25 : s-like Wannier function centered at (1/4,1/4,1/4) + atomic-centered d-like Wannier functions - s_at_0.50 : s-like Wannier function centered at (1/2,1/2,1/2) + atomic-centered d-like Wannier functions +Working directories + s_at_0.00 : s-like Wannier function centered at (0,0,0) + atomic-centered d-like Wannier functions + s_at_0.25 : s-like Wannier function centered at (1/4,1/4,1/4) + atomic-centered d-like Wannier functions + s_at_0.50 : s-like Wannier function centered at (1/2,1/2,1/2) + atomic-centered d-like Wannier functions -In s_at_0.25, we use an additional flag "read_sym = .true." to customize the symmetry operations to be used. -We exclude the inversion symmetry to create s-like Wannier function centered at (1/4,1/4,1/4). -Information on symmetry operations without inversion symmetry is taken from GaAs calculation. -See more detailed discussion in R. Sakuma, Phys. Rev. B 87, 235109 (2013). +In s_at_0.25, we use an additional flag "read_sym = .true." to customize the symmetry operations to be used. +We exclude the inversion symmetry to create s-like Wannier function centered at (1/4,1/4,1/4). +Information on symmetry operations without inversion symmetry is taken from GaAs calculation. +See more detailed discussion in R. Sakuma, Phys. Rev. B 87, 235109 (2013). diff --git a/examples/example22/s_at_0.00/Cu.nscf b/examples/example22/s_at_0.00/Cu.nscf index d9c5a66b0..662f7c86f 100644 --- a/examples/example22/s_at_0.00/Cu.nscf +++ b/examples/example22/s_at_0.00/Cu.nscf @@ -30,67 +30,67 @@ ATOMIC_POSITIONS {alat} Cu 0.00 0.00 0.00 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example22/s_at_0.00/Cu.pw2wan b/examples/example22/s_at_0.00/Cu.pw2wan index 8d5a79022..337c32cf0 100644 --- a/examples/example22/s_at_0.00/Cu.pw2wan +++ b/examples/example22/s_at_0.00/Cu.pw2wan @@ -3,6 +3,6 @@ prefix='Cu', seedname = 'Cu' write_unk = .true. - write_dmn = .true. ! additional input for symmetry-adapted mode - ! read_sym = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode + ! read_sym = .true. / diff --git a/examples/example22/s_at_0.25/Cu.nscf b/examples/example22/s_at_0.25/Cu.nscf index d9c5a66b0..662f7c86f 100644 --- a/examples/example22/s_at_0.25/Cu.nscf +++ b/examples/example22/s_at_0.25/Cu.nscf @@ -30,67 +30,67 @@ ATOMIC_POSITIONS {alat} Cu 0.00 0.00 0.00 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example22/s_at_0.25/Cu.pw2wan b/examples/example22/s_at_0.25/Cu.pw2wan index 7bdaeea88..0b2cfbc4b 100644 --- a/examples/example22/s_at_0.25/Cu.pw2wan +++ b/examples/example22/s_at_0.25/Cu.pw2wan @@ -3,6 +3,6 @@ prefix='Cu', seedname = 'Cu' write_unk = .true. - write_dmn = .true. ! additional input for symmetry-adapted mode - read_sym = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode + read_sym = .true. / diff --git a/examples/example22/s_at_0.50/Cu.nscf b/examples/example22/s_at_0.50/Cu.nscf index d9c5a66b0..662f7c86f 100644 --- a/examples/example22/s_at_0.50/Cu.nscf +++ b/examples/example22/s_at_0.50/Cu.nscf @@ -30,67 +30,67 @@ ATOMIC_POSITIONS {alat} Cu 0.00 0.00 0.00 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example22/s_at_0.50/Cu.pw2wan b/examples/example22/s_at_0.50/Cu.pw2wan index 8d5a79022..337c32cf0 100644 --- a/examples/example22/s_at_0.50/Cu.pw2wan +++ b/examples/example22/s_at_0.50/Cu.pw2wan @@ -3,6 +3,6 @@ prefix='Cu', seedname = 'Cu' write_unk = .true. - write_dmn = .true. ! additional input for symmetry-adapted mode - ! read_sym = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode + ! read_sym = .true. / diff --git a/examples/example23/INPUTS/silicon.nscf b/examples/example23/INPUTS/silicon.nscf index 37ca952fb..92aa29ee1 100644 --- a/examples/example23/INPUTS/silicon.nscf +++ b/examples/example23/INPUTS/silicon.nscf @@ -90,4 +90,4 @@ K_POINTS {crystal} 0.75000000 0.75000000 0.00000000 1.562500e-02 0.75000000 0.75000000 0.25000000 1.562500e-02 0.75000000 0.75000000 0.50000000 1.562500e-02 - 0.75000000 0.75000000 0.75000000 1.562500e-02 + 0.75000000 0.75000000 0.75000000 1.562500e-02 diff --git a/examples/example23/INPUTS/yambo.in b/examples/example23/INPUTS/yambo.in index a313ba6fd..4465bf8be 100644 --- a/examples/example23/INPUTS/yambo.in +++ b/examples/example23/INPUTS/yambo.in @@ -1,16 +1,16 @@ -# -# __ __ _ __ __ ____ U ___ u -# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/ -# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | | -# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| | -# |_| /_/ \_\ |_| |_| |____/ \_)-\___/ -# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\ -# \_) (__) (__) (__) (./ \.) (__) (__) (__) -# -# -# GPL Version 4.0.2 Revision 90 -# MPI Build -# http://www.yambo-code.org +# +# __ __ _ __ __ ____ U ___ u +# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/ +# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | | +# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| | +# |_| /_/ \_\ |_| |_| |____/ \_)-\___/ +# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\ +# \_) (__) (__) (__) (./ \.) (__) (__) (__) +# +# +# GPL Version 4.0.2 Revision 90 +# MPI Build +# http://www.yambo-code.org # em1d # [R Xd] Dynamical Inverse Dielectric Matrix gw0 # [R GW] GoWo Quasiparticle energy levels diff --git a/examples/example23/INPUTS/ypp.in b/examples/example23/INPUTS/ypp.in index fc1cde018..52a38dfa1 100644 --- a/examples/example23/INPUTS/ypp.in +++ b/examples/example23/INPUTS/ypp.in @@ -1,16 +1,16 @@ -# -# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$ -# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$ -# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$ -# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$ -# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$ -# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$ -# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/ -# |__/ |__/ |__/|__/ |__/|_______/ \______/ -# -# Version 4.1.0 Revision 13902 Hash b3d1f55 -# MPI Build -# http://www.yambo-code.org +# +# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$ +# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$ +# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$ +# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$ +# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$ +# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$ +# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/ +# |__/ |__/ |__/|__/ |__/|_______/ \______/ +# +# Version 4.1.0 Revision 13902 Hash b3d1f55 +# MPI Build +# http://www.yambo-code.org # wannier # [R] Wannier 90 I/O Seed= "silicon" # Seed name diff --git a/examples/example23/REFERENCE_OUTPUT/silicon.gw.unsorted.eig b/examples/example23/REFERENCE_OUTPUT/silicon.gw.unsorted.eig index ac6a4afb6..32fc10d66 100644 --- a/examples/example23/REFERENCE_OUTPUT/silicon.gw.unsorted.eig +++ b/examples/example23/REFERENCE_OUTPUT/silicon.gw.unsorted.eig @@ -1,896 +1,896 @@ - 1 1 -1.728106 - 2 1 0.4089310 - 3 1 0.4102254 - 4 1 0.4087873 - 5 1 1.414047 - 6 1 1.419756 - 7 1 1.411315 - 8 1 1.843498 - 9 1 1.878054 - 10 1 1.878150 - 11 1 1.052717 - 12 1 1.523174 - 13 1 1.522606 - 14 1 1.523513 - 1 2 -1.460353 + 1 1 -1.728106 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1.307704 - 14 63 1.382563 - 1 64 -1.460353 + 4 63 0.2727668 + 5 63 1.326477 + 6 63 1.643284 + 7 63 1.385028 + 8 63 1.707356 + 9 63 1.534591 + 10 63 1.804767 + 11 63 1.555807 + 12 63 2.120931 + 13 63 1.307704 + 14 63 1.382563 + 1 64 -1.460353 2 64 -2.8135125E-02 - 3 64 0.3513100 - 4 64 0.3536528 - 5 64 1.370144 - 6 64 1.479472 - 7 64 1.483980 - 8 64 1.780513 - 9 64 1.690547 - 10 64 1.690975 - 11 64 1.248383 - 12 64 1.426223 - 13 64 1.883058 - 14 64 1.884850 + 3 64 0.3513100 + 4 64 0.3536528 + 5 64 1.370144 + 6 64 1.479472 + 7 64 1.483980 + 8 64 1.780513 + 9 64 1.690547 + 10 64 1.690975 + 11 64 1.248383 + 12 64 1.426223 + 13 64 1.883058 + 14 64 1.884850 diff --git a/examples/example24/input/Te.nscf b/examples/example24/input/Te.nscf index 6fd5fd7ff..7efb1afd3 100644 --- a/examples/example24/input/Te.nscf +++ b/examples/example24/input/Te.nscf @@ -27,9 +27,9 @@ ATOMIC_SPECIES Te 1.0 Te.pbe-n-nc.UPF ATOMIC_POSITIONS crystal -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 K_POINTS {crystal} 36 diff --git a/examples/example24/input/Te.pbe-n-nc.UPF b/examples/example24/input/Te.pbe-n-nc.UPF index 4adf886af..eeaecf10a 100644 --- a/examples/example24/input/Te.pbe-n-nc.UPF +++ b/examples/example24/input/Te.pbe-n-nc.UPF @@ -13,7 +13,7 @@ L component and cutoff radius for Local Potential: 0 2.6000 Pseudopotential contains additional information for GIPAW reconstruction. - Valence configuration: + Valence configuration: nl pn l occ Rcut Rcut US E pseu 5P 2 1 4.00 2.600 2.600 -0.437545 5S 1 0 2.00 2.157 2.157 -1.110438 @@ -78,1891 +78,1891 @@ - 1.753619164527916E-005 1.775676978209658E-005 1.798012245031889E-005 1.820628454925488E-005 - 1.843529141719269E-005 1.866717883692133E-005 1.890198304132190E-005 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2.351683620694305E-010 2.350547486462151E-010 + 2.350348991414662E-010 2.348794898866913E-010 2.348379896150172E-010 2.344366543068333E-010 + 2.340974938379624E-010 2.343696131303160E-010 2.342522428732320E-010 2.344708271963475E-010 + 2.337471373862698E-010 2.337849196275744E-010 2.339284894239666E-010 2.331912774158150E-010 + 2.338367724652093E-010 2.333259744869827E-010 2.330561310231526E-010 2.333897959082424E-010 + 2.329972487254078E-010 2.329088555446715E-010 2.329551798943978E-010 2.327599719877418E-010 + 2.328857708874967E-010 2.324043444122553E-010 2.323323831815505E-010 2.323738177716582E-010 + 2.320935043759008E-010 2.323215320631609E-010 2.321567010545339E-010 2.319006042579612E-010 + 2.319512669213216E-010 2.316477900086086E-010 2.318210394218095E-010 2.316443329061234E-010 + 2.310789628897536E-010 2.315016073977150E-010 2.315798939110636E-010 2.315429135153821E-010 + 2.312332117276207E-010 2.311545826188951E-010 2.306767306457823E-010 2.309835777244207E-010 + 2.312207862897135E-010 2.308792016426990E-010 2.312025633796670E-010 2.310139185657166E-010 + 2.310266476209164E-010 2.303942018353535E-010 2.306606254419249E-010 2.304847753961381E-010 + 2.310198896040535E-010 2.308255301286485E-010 2.307679897960536E-010 2.309514393033104E-010 + 2.303647805975349E-010 2.307651470162628E-010 2.306475179911356E-010 2.307738217014257E-010 + 2.306347407817667E-010 2.301044289694300E-010 2.303762803550526E-010 2.309994007149731E-010 + 2.307229376960000E-010 2.306925093223113E-010 2.307942635412541E-010 2.307367945056543E-010 2.306261960807921E-010 diff --git a/examples/example24/input/Te.scf b/examples/example24/input/Te.scf index 9b40918fb..ff7dec9fa 100644 --- a/examples/example24/input/Te.scf +++ b/examples/example24/input/Te.scf @@ -25,9 +25,9 @@ ATOMIC_SPECIES Te 1.0 Te.pbe-n-nc.UPF ATOMIC_POSITIONS crystal -Te 0.274036 0.274036 0.0000000000000000000000000000 -Te -0.274036 0.000000 0.3333333333333333333333333357 -Te -0.000000 -0.274036 0.6666666666666666666666666643 +Te 0.274036 0.274036 0.0000000000000000000000000000 +Te -0.274036 0.000000 0.3333333333333333333333333357 +Te -0.000000 -0.274036 0.6666666666666666666666666643 K_POINTS (automatic) diff --git a/examples/example24/reference/Te-gyrotropic-C.dat b/examples/example24/reference/Te-gyrotropic-C.dat index ba0b5e379..73381ef99 100644 --- a/examples/example24/reference/Te-gyrotropic-C.dat +++ b/examples/example24/reference/Te-gyrotropic-C.dat @@ -1,5 +1,5 @@ #the C tensor -- Eq. B6 of TAS17 - # in units of [ Ampere/cm ] + # in units of [ Ampere/cm ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.000000E+00 0.392928E+01 0.368245E+01 0.719349E+01 -0.279747E+00 0.619246E+00 -0.249926E+00 0.000000E+00 0.111022E-15 -0.277556E-16 @@ -163,5 +163,3 @@ 0.619500E+01 0.000000E+00 0.662484E+00 0.788580E+00 0.754319E+00 -0.123415E-05 0.307089E-05 0.857885E-01 0.000000E+00 0.155663E-17 -0.811775E-18 0.619750E+01 0.000000E+00 0.676676E+00 0.808040E+00 0.778357E+00 -0.147899E-05 0.314378E-05 0.893925E-01 0.000000E+00 0.227428E-17 0.308331E-17 0.620000E+01 0.000000E+00 0.690969E+00 0.827777E+00 0.802922E+00 -0.141935E-05 0.321829E-05 0.931146E-01 0.000000E+00 -0.284180E-18 0.151799E-17 - - diff --git a/examples/example24/reference/Te-gyrotropic-D.dat b/examples/example24/reference/Te-gyrotropic-D.dat index 103c644cd..243f68757 100644 --- a/examples/example24/reference/Te-gyrotropic-D.dat +++ b/examples/example24/reference/Te-gyrotropic-D.dat @@ -1,5 +1,5 @@ #the D tensor -- Eq. 2 of TAS17 - # in units of [ dimensionless ] + # in units of [ dimensionless ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.000000E+00 0.462293E-02 0.562079E-02 -0.149255E-01 0.596808E-03 0.767667E-04 -0.119038E-02 0.331520E-03 -0.228999E-04 -0.163216E-04 @@ -163,5 +163,3 @@ 0.619500E+01 0.000000E+00 -0.163364E-02 -0.154149E-02 0.317532E-02 0.270113E-04 0.183394E-04 -0.148449E-03 0.324997E-03 0.183623E-04 0.216829E-05 0.619750E+01 0.000000E+00 -0.162771E-02 -0.153392E-02 0.316164E-02 0.273755E-04 0.186817E-04 -0.152790E-03 0.332314E-03 0.187042E-04 0.226049E-05 0.620000E+01 0.000000E+00 -0.162192E-02 -0.152657E-02 0.314830E-02 0.277380E-04 0.190281E-04 -0.157256E-03 0.339764E-03 0.190500E-04 0.235349E-05 - - diff --git a/examples/example24/reference/Te-gyrotropic-DOS.dat b/examples/example24/reference/Te-gyrotropic-DOS.dat index dbafb7a20..04ae220f2 100644 --- a/examples/example24/reference/Te-gyrotropic-DOS.dat +++ b/examples/example24/reference/Te-gyrotropic-DOS.dat @@ -1,6 +1,6 @@ #density of states - # in units of [ eV^{-1}.Ang^{-3} ] - # EFERMI(eV) + # in units of [ eV^{-1}.Ang^{-3} ] + # EFERMI(eV) 0.580000E+01 0.285142E-03 0.580250E+01 0.286166E-03 0.580500E+01 0.287185E-03 @@ -162,5 +162,3 @@ 0.619500E+01 0.355705E-04 0.619750E+01 0.365042E-04 0.620000E+01 0.374564E-04 - - diff --git a/examples/example24/reference/Te-gyrotropic-K_orb.dat b/examples/example24/reference/Te-gyrotropic-K_orb.dat index eb6c6a973..bff15e5a2 100644 --- a/examples/example24/reference/Te-gyrotropic-K_orb.dat +++ b/examples/example24/reference/Te-gyrotropic-K_orb.dat @@ -1,5 +1,5 @@ #orbital part of the K tensor -- Eq. 3 of TAS17 - # in units of [ Ampere ] + # in units of [ Ampere ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.000000E+00 0.914877E-06 0.100585E-05 -0.473628E-07 -0.342749E-08 -0.647760E-08 -0.213842E-07 -0.584950E-07 -0.219959E-07 -0.175980E-09 @@ -163,5 +163,3 @@ 0.619500E+01 0.000000E+00 -0.765820E-07 -0.705273E-07 0.892376E-07 -0.281022E-08 -0.560529E-09 0.792324E-09 0.132993E-07 -0.559089E-09 0.283568E-09 0.619750E+01 0.000000E+00 -0.768264E-07 -0.704859E-07 0.897220E-07 -0.289275E-08 -0.572501E-09 0.740851E-09 0.137180E-07 -0.571061E-09 0.307508E-09 0.620000E+01 0.000000E+00 -0.770622E-07 -0.704277E-07 0.902015E-07 -0.297701E-08 -0.584619E-09 0.682374E-09 0.141485E-07 -0.583185E-09 0.332425E-09 - - diff --git a/examples/example24/reference/Te-gyrotropic-NOA_orb.dat b/examples/example24/reference/Te-gyrotropic-NOA_orb.dat index ce2f6e9ef..d0ed78cdc 100644 --- a/examples/example24/reference/Te-gyrotropic-NOA_orb.dat +++ b/examples/example24/reference/Te-gyrotropic-NOA_orb.dat @@ -1,486 +1,484 @@ #the tensor $gamma_{abc}^{orb}$ (Eq. C10 of TAS17) - # in units of [ Ang ] + # in units of [ Ang ] # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.000000E+00 0.195235E+01 0.132605E+01 -0.224184E+02 0.263721E-01 -0.858776E-01 -0.523926E+00 0.571920E+00 0.915211E-04 0.843238E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.250000E-02 0.195219E+01 0.132587E+01 -0.224264E+02 0.263748E-01 -0.858954E-01 -0.523811E+00 0.571945E+00 0.915619E-04 0.843259E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.500000E-02 0.195170E+01 0.132533E+01 -0.224506E+02 0.263829E-01 -0.859491E-01 -0.523466E+00 0.572022E+00 0.916847E-04 0.843323E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.750000E-02 0.195089E+01 0.132441E+01 -0.224911E+02 0.263965E-01 -0.860388E-01 -0.522888E+00 0.572151E+00 0.918900E-04 0.843431E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.100000E-01 0.194975E+01 0.132313E+01 -0.225479E+02 0.264155E-01 -0.861648E-01 -0.522076E+00 0.572333E+00 0.921789E-04 0.843581E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.125000E-01 0.194827E+01 0.132148E+01 -0.226215E+02 0.264401E-01 -0.863278E-01 -0.521027E+00 0.572569E+00 0.925528E-04 0.843775E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.150000E-01 0.194644E+01 0.131944E+01 -0.227120E+02 0.264704E-01 -0.865284E-01 -0.519738E+00 0.572862E+00 0.930136E-04 0.844014E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.175000E-01 0.194427E+01 0.131701E+01 -0.228200E+02 0.265063E-01 -0.867675E-01 -0.518202E+00 0.573214E+00 0.935638E-04 0.844296E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.200000E-01 0.194173E+01 0.131418E+01 -0.229460E+02 0.265481E-01 -0.870460E-01 -0.516414E+00 0.573628E+00 0.942063E-04 0.844624E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.225000E-01 0.193882E+01 0.131094E+01 -0.230904E+02 0.265958E-01 -0.873653E-01 -0.514367E+00 0.574108E+00 0.949444E-04 0.844998E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.250000E-01 0.193552E+01 0.130728E+01 -0.232541E+02 0.266496E-01 -0.877267E-01 -0.512054E+00 0.574659E+00 0.957821E-04 0.845419E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.275000E-01 0.193182E+01 0.130317E+01 -0.234377E+02 0.267097E-01 -0.881319E-01 -0.509464E+00 0.575285E+00 0.967243E-04 0.845888E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.300000E-01 0.192769E+01 0.129861E+01 -0.236424E+02 0.267764E-01 -0.885827E-01 -0.506586E+00 0.575993E+00 0.977761E-04 0.846405E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.325000E-01 0.192312E+01 0.129357E+01 -0.238689E+02 0.268497E-01 -0.890813E-01 -0.503410E+00 0.576789E+00 0.989438E-04 0.846973E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.350000E-01 0.191808E+01 0.128803E+01 -0.241187E+02 0.269300E-01 -0.896302E-01 -0.499920E+00 0.577681E+00 0.100234E-03 0.847592E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.375000E-01 0.191254E+01 0.128196E+01 -0.243929E+02 0.270175E-01 -0.902320E-01 -0.496101E+00 0.578679E+00 0.101656E-03 0.848265E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.400000E-01 0.190648E+01 0.127533E+01 -0.246931E+02 0.271126E-01 -0.908899E-01 -0.491937E+00 0.579794E+00 0.103217E-03 0.848993E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.425000E-01 0.189986E+01 0.126812E+01 -0.250211E+02 0.272157E-01 -0.916074E-01 -0.487405E+00 0.581036E+00 0.104929E-03 0.849778E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.450000E-01 0.189264E+01 0.126028E+01 -0.253788E+02 0.273270E-01 -0.923884E-01 -0.482486E+00 0.582421E+00 0.106804E-03 0.850622E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.475000E-01 0.188478E+01 0.125178E+01 -0.257683E+02 0.274472E-01 -0.932375E-01 -0.477153E+00 0.583965E+00 0.108853E-03 0.851528E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.500000E-01 0.187624E+01 0.124257E+01 -0.261922E+02 0.275765E-01 -0.941595E-01 -0.471378E+00 0.585686E+00 0.111094E-03 0.852499E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.525000E-01 0.186695E+01 0.123259E+01 -0.266532E+02 0.277157E-01 -0.951604E-01 -0.465129E+00 0.587607E+00 0.113543E-03 0.853537E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.550000E-01 0.185686E+01 0.122180E+01 -0.271545E+02 0.278653E-01 -0.962464E-01 -0.458371E+00 0.589752E+00 0.116221E-03 0.854646E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.575000E-01 0.184591E+01 0.121012E+01 -0.276999E+02 0.280259E-01 -0.974251E-01 -0.451061E+00 0.592152E+00 0.119151E-03 0.855830E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.600000E-01 0.183401E+01 0.119749E+01 -0.282933E+02 0.281985E-01 -0.987046E-01 -0.443155E+00 0.594840E+00 0.122359E-03 0.857093E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.625000E-01 0.182109E+01 0.118382E+01 -0.289396E+02 0.283837E-01 -0.100095E+00 -0.434599E+00 0.597858E+00 0.125875E-03 0.858440E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.650000E-01 0.180703E+01 0.116902E+01 -0.296440E+02 0.285825E-01 -0.101606E+00 -0.425332E+00 0.601252E+00 0.129737E-03 0.859875E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.675000E-01 0.179174E+01 0.115298E+01 -0.304130E+02 0.287962E-01 -0.103251E+00 -0.415286E+00 0.605078E+00 0.133983E-03 0.861406E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.700000E-01 0.177509E+01 0.113558E+01 -0.312534E+02 0.290257E-01 -0.105044E+00 -0.404382E+00 0.609404E+00 0.138664E-03 0.863038E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.725000E-01 0.175693E+01 0.111668E+01 -0.321738E+02 0.292726E-01 -0.107002E+00 -0.392528E+00 0.614306E+00 0.143834E-03 0.864779E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.750000E-01 0.173710E+01 0.109613E+01 -0.331836E+02 0.295384E-01 -0.109144E+00 -0.379618E+00 0.619877E+00 0.149560E-03 0.866637E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.775000E-01 0.171541E+01 0.107373E+01 -0.342939E+02 0.298249E-01 -0.111492E+00 -0.365531E+00 0.626229E+00 0.155919E-03 0.868623E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.800000E-01 0.169164E+01 0.104927E+01 -0.355179E+02 0.301341E-01 -0.114073E+00 -0.350124E+00 0.633493E+00 0.163001E-03 0.870746E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.825000E-01 0.166554E+01 0.102252E+01 -0.368706E+02 0.304683E-01 -0.116916E+00 -0.333231E+00 0.641822E+00 0.170914E-03 0.873020E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.850000E-01 0.163682E+01 0.993188E+00 -0.383700E+02 0.308302E-01 -0.120056E+00 -0.314657E+00 0.651402E+00 0.179781E-03 0.875459E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.875000E-01 0.160514E+01 0.960938E+00 -0.400368E+02 0.312228E-01 -0.123537E+00 -0.294175E+00 0.662446E+00 0.189750E-03 0.878078E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.900000E-01 0.157011E+01 0.925390E+00 -0.418955E+02 0.316497E-01 -0.127405E+00 -0.271519E+00 0.675197E+00 0.200986E-03 0.880897E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.925000E-01 0.153128E+01 0.886105E+00 -0.439747E+02 0.321149E-01 -0.131718E+00 -0.246382E+00 0.689924E+00 0.213675E-03 0.883938E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.950000E-01 0.148813E+01 0.842581E+00 -0.463070E+02 0.326231E-01 -0.136541E+00 -0.218407E+00 0.706900E+00 0.228016E-03 0.887225E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.975000E-01 0.144011E+01 0.794262E+00 -0.489298E+02 0.331796E-01 -0.141949E+00 -0.187191E+00 0.726351E+00 0.244193E-03 0.890789E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.100000E+00 0.138659E+01 0.740562E+00 -0.518834E+02 0.337903E-01 -0.148021E+00 -0.152299E+00 0.748355E+00 0.262330E-03 0.894664E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.102500E+00 0.132700E+01 0.680924E+00 -0.552085E+02 0.344617E-01 -0.154840E+00 -0.113291E+00 0.772608E+00 0.282372E-03 0.898890E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.105000E+00 0.126088E+01 0.614965E+00 -0.589384E+02 0.352001E-01 -0.162476E+00 -0.698054E-01 0.797950E+00 0.303856E-03 0.903516E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.107500E+00 0.118824E+01 0.542775E+00 -0.630824E+02 0.360109E-01 -0.170954E+00 -0.217361E-01 0.821373E+00 0.325408E-03 0.908600E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.110000E+00 0.111008E+01 0.465565E+00 -0.675894E+02 0.368958E-01 -0.180188E+00 0.303917E-01 0.835965E+00 0.343716E-03 0.914210E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.112500E+00 0.102967E+01 0.386996E+00 -0.722724E+02 0.378474E-01 -0.189838E+00 0.846321E-01 0.826680E+00 0.351409E-03 0.920435E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.115000E+00 0.955068E+00 0.315936E+00 -0.766522E+02 0.388380E-01 -0.199019E+00 0.135999E+00 0.761862E+00 0.332872E-03 0.927385E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.117500E+00 0.904327E+00 0.272018E+00 -0.796463E+02 0.397994E-01 -0.205715E+00 0.173244E+00 0.577628E+00 0.256803E-03 0.935205E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.120000E+00 0.915552E+00 0.296285E+00 -0.790096E+02 0.405930E-01 -0.205713E+00 0.172956E+00 0.155649E+00 0.670264E-04 0.944068E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.122500E+00 0.106418E+01 0.468691E+00 -0.705822E+02 0.410076E-01 -0.191133E+00 0.908716E-01 -0.678358E+00 -0.310709E-03 0.954064E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.125000E+00 0.148308E+01 0.925304E+00 -0.483019E+02 0.409415E-01 -0.150206E+00 -0.143449E+00 -0.201000E+01 -0.878467E-03 0.964625E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.127500E+00 0.235106E+01 0.183476E+01 -0.825446E+01 0.410216E-01 -0.743833E-01 -0.611116E+00 -0.330604E+01 -0.131548E-02 0.972870E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.130000E+00 0.376542E+01 0.325402E+01 0.409197E+02 0.427518E-01 0.218952E-01 -0.138030E+01 -0.298234E+01 -0.985469E-03 0.971798E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.132500E+00 0.548949E+01 0.489955E+01 0.771948E+02 0.449696E-01 0.967359E-01 -0.256474E+01 -0.477847E+00 -0.880915E-04 0.954324E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.135000E+00 0.685733E+01 0.612110E+01 0.942614E+02 0.418258E-01 0.135496E+00 -0.417316E+01 0.129104E+01 0.157231E-03 0.923250E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.137500E+00 0.692579E+01 0.609360E+01 0.112772E+03 0.333353E-01 0.178440E+00 -0.515594E+01 0.897799E+00 -0.222397E-03 0.890749E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.140000E+00 0.465529E+01 0.410281E+01 0.139970E+03 0.280734E-01 0.239167E+00 -0.341576E+01 0.139480E+01 -0.214763E-03 0.869217E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.142500E+00 -0.115966E+00 0.449533E+00 0.151187E+03 0.293717E-01 0.260416E+00 0.902095E+00 0.405679E+01 0.293920E-03 0.869036E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.145000E+00 -0.579721E+01 -0.352948E+01 0.121716E+03 0.310144E-01 0.187268E+00 0.435595E+01 0.557274E+01 0.687054E-03 0.889378E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.147500E+00 -0.112460E+02 -0.811774E+01 0.616859E+02 0.286912E-01 0.482078E-01 0.519836E+01 0.353208E+01 0.734090E-03 0.918988E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.150000E+00 -0.159858E+02 -0.142294E+02 0.495915E+01 0.245172E-01 -0.771945E-01 0.473925E+01 -0.488680E+00 0.556876E-03 0.948919E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.152500E+00 -0.175627E+02 -0.186575E+02 -0.299984E+02 0.210823E-01 -0.149104E+00 0.382036E+01 -0.332831E+01 0.146995E-03 0.957129E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.155000E+00 -0.138850E+02 -0.175080E+02 -0.462394E+02 0.214925E-01 -0.178991E+00 0.184703E+01 -0.245470E+01 -0.365380E-03 0.932589E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.157500E+00 -0.607711E+01 -0.116588E+02 -0.516714E+02 0.237916E-01 -0.187765E+00 -0.112268E+01 0.823685E+00 -0.381380E-03 0.885620E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.160000E+00 0.251627E+01 -0.378393E+01 -0.487839E+02 0.172377E-01 -0.177907E+00 -0.385869E+01 0.158775E+01 0.184234E-03 0.811037E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.162500E+00 0.963559E+01 0.410470E+01 -0.349575E+02 -0.539501E-03 -0.135577E+00 -0.622112E+01 -0.196956E+01 0.627282E-03 0.716562E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.165000E+00 0.149797E+02 0.105284E+02 -0.778371E+01 -0.183734E-01 -0.492670E-01 -0.882963E+01 -0.653934E+01 0.445302E-03 0.635898E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.167500E+00 0.186677E+02 0.150129E+02 0.281486E+02 -0.220048E-01 0.661167E-01 -0.104536E+02 -0.714626E+01 -0.303452E-03 0.597737E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.170000E+00 0.203867E+02 0.178525E+02 0.608397E+02 -0.338742E-02 0.165832E+00 -0.820962E+01 -0.116119E+01 -0.990156E-03 0.609146E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.172500E+00 0.201775E+02 0.194917E+02 0.804032E+02 0.295207E-01 0.211521E+00 -0.154116E+01 0.848852E+01 -0.109963E-02 0.651777E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.175000E+00 0.191147E+02 0.201121E+02 0.824456E+02 0.533211E-01 0.190868E+00 0.571016E+01 0.146969E+02 -0.806196E-03 0.688266E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.177500E+00 0.187996E+02 0.202313E+02 0.636018E+02 0.497095E-01 0.104849E+00 0.923587E+01 0.129782E+02 -0.375370E-03 0.679914E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.180000E+00 0.199094E+02 0.208001E+02 0.292425E+02 0.260412E-01 -0.165828E-01 0.844663E+01 0.676547E+01 0.104561E-03 0.622910E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.182500E+00 0.213576E+02 0.217858E+02 -0.393277E+01 0.686661E-03 -0.120746E+00 0.550133E+01 0.123378E+01 0.226129E-03 0.554540E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.185000E+00 0.216090E+02 0.222656E+02 -0.231249E+02 -0.195097E-01 -0.176939E+00 0.214078E+01 -0.303830E+01 -0.191184E-03 0.513129E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.187500E+00 0.198907E+02 0.214689E+02 -0.258516E+02 -0.364295E-01 -0.183288E+00 -0.139103E+01 -0.746287E+01 -0.845266E-03 0.511878E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.190000E+00 0.163142E+02 0.188797E+02 -0.161849E+02 -0.490772E-01 -0.151498E+00 -0.523837E+01 -0.118082E+02 -0.112123E-02 0.542783E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.192500E+00 0.111053E+02 0.138570E+02 -0.330684E+01 -0.477837E-01 -0.105375E+00 -0.825019E+01 -0.131238E+02 -0.437360E-03 0.589967E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.195000E+00 0.259450E+01 0.566311E+01 0.290363E+01 -0.224295E-01 -0.758621E-01 -0.799860E+01 -0.890538E+01 0.632258E-03 0.670311E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.197500E+00 -0.111400E+02 -0.532651E+01 0.745747E+00 0.226272E-01 -0.785286E-01 -0.355297E+01 -0.115370E+01 0.860481E-03 0.842219E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.200000E+00 -0.260300E+02 -0.167332E+02 -0.379289E+01 0.691893E-01 -0.982264E-01 0.286717E+01 0.611297E+01 0.313447E-03 0.109476E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.202500E+00 -0.332423E+02 -0.256420E+02 -0.536515E+01 0.964536E-01 -0.105423E+00 0.717931E+01 0.978454E+01 -0.198040E-03 0.130469E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.205000E+00 -0.289369E+02 -0.319362E+02 -0.412074E+01 0.953000E-01 -0.903002E-01 0.617769E+01 0.789915E+01 -0.379331E-03 0.137662E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.207500E+00 -0.176524E+02 -0.342671E+02 -0.205534E+01 0.733180E-01 -0.617997E-01 0.585475E+00 0.189976E+01 -0.265037E-03 0.132676E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.210000E+00 -0.640301E+01 -0.282984E+02 -0.626763E+00 0.472583E-01 -0.335200E-01 -0.518818E+01 -0.327955E+01 0.196052E-03 0.123837E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.212500E+00 0.393701E+00 -0.164053E+02 -0.910591E+00 0.307921E-01 -0.189893E-01 -0.781910E+01 -0.433403E+01 0.651499E-03 0.119513E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.215000E+00 0.255585E+01 -0.556571E+01 0.427009E+00 0.219262E-01 -0.987544E-02 -0.755426E+01 -0.264039E+01 0.500514E-03 0.117970E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.217500E+00 0.224341E+01 0.918793E+00 0.851533E+01 0.183951E-01 0.221260E-01 -0.566943E+01 0.424775E-01 -0.671218E-04 0.114595E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.220000E+00 0.166339E+01 0.415357E+01 0.228549E+02 0.279007E-01 0.876682E-01 -0.198534E+01 0.416086E+01 -0.399355E-03 0.111741E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.222500E+00 0.322696E+01 0.660583E+01 0.370724E+02 0.491554E-01 0.158504E+00 0.328575E+01 0.884921E+01 -0.192960E-03 0.109294E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.225000E+00 0.760693E+01 0.875732E+01 0.450455E+02 0.627662E-01 0.192715E+00 0.679559E+01 0.106765E+02 0.249964E-03 0.102310E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.227500E+00 0.128837E+02 0.104222E+02 0.461695E+02 0.496172E-01 0.178461E+00 0.531107E+01 0.764444E+01 0.362438E-03 0.872649E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.230000E+00 0.170586E+02 0.127005E+02 0.433815E+02 0.108124E-01 0.136144E+00 -0.272265E+00 0.116208E+01 0.605334E-04 0.664383E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.232500E+00 0.189075E+02 0.155618E+02 0.374353E+02 -0.324242E-01 0.848932E-01 -0.648326E+01 -0.533217E+01 -0.295531E-03 0.485478E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.235000E+00 0.183871E+02 0.178087E+02 0.292399E+02 -0.580088E-01 0.434767E-01 -0.967394E+01 -0.822771E+01 -0.362342E-03 0.396244E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.237500E+00 0.167178E+02 0.187193E+02 0.224178E+02 -0.612278E-01 0.318834E-01 -0.829591E+01 -0.699654E+01 -0.231237E-03 0.389432E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.240000E+00 0.152205E+02 0.184222E+02 0.207936E+02 -0.520256E-01 0.561329E-01 -0.430631E+01 -0.406558E+01 -0.129916E-03 0.438442E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.242500E+00 0.135081E+02 0.171844E+02 0.229017E+02 -0.408778E-01 0.917360E-01 -0.866389E+00 -0.143974E+01 -0.233047E-03 0.526802E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.245000E+00 0.942141E+01 0.146222E+02 0.229674E+02 -0.281446E-01 0.988507E-01 0.119945E+01 0.752419E+00 -0.519995E-03 0.656506E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.247500E+00 0.252837E+01 0.102702E+02 0.180672E+02 -0.545072E-02 0.619861E-01 0.364312E+01 0.334012E+01 -0.635384E-03 0.835170E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.250000E+00 -0.485960E+01 0.479923E+01 0.960208E+01 0.270974E-01 -0.476063E-02 0.689875E+01 0.617915E+01 -0.426058E-03 0.103249E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.252500E+00 -0.106763E+02 -0.404967E+00 -0.141322E+00 0.519991E-01 -0.789974E-01 0.823812E+01 0.748990E+01 -0.431466E-04 0.118197E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.255000E+00 -0.129593E+02 -0.444933E+01 -0.938250E+01 0.556820E-01 -0.143989E+00 0.586933E+01 0.627276E+01 0.395033E-03 0.122130E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.257500E+00 -0.974772E+01 -0.745372E+01 -0.151467E+02 0.439129E-01 -0.180017E+00 0.100957E+01 0.358438E+01 0.755746E-03 0.110942E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.260000E+00 -0.237715E+01 -0.889762E+01 -0.144762E+02 0.261868E-01 -0.171631E+00 -0.431274E+01 0.595089E+00 0.909559E-03 0.888287E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.262500E+00 0.548602E+01 -0.710667E+01 -0.811986E+01 0.360843E-02 -0.127269E+00 -0.814949E+01 -0.221734E+01 0.722843E-03 0.661216E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.265000E+00 0.106178E+02 -0.367746E+01 -0.164152E+01 -0.196578E-01 -0.799021E-01 -0.899353E+01 -0.421877E+01 0.167551E-03 0.503300E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.267500E+00 0.108134E+02 -0.260342E+01 -0.342741E+00 -0.333521E-01 -0.610674E-01 -0.717452E+01 -0.482301E+01 -0.394650E-03 0.470043E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.270000E+00 0.666245E+01 -0.404292E+01 -0.298488E+01 -0.332672E-01 -0.674957E-01 -0.396210E+01 -0.410621E+01 -0.644479E-03 0.579042E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.272500E+00 0.268676E+01 -0.471289E+01 -0.468955E+01 -0.254489E-01 -0.700487E-01 -0.245931E+00 -0.262387E+01 -0.572623E-03 0.741799E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.275000E+00 0.273399E+01 -0.288227E+01 -0.432675E+01 -0.157780E-01 -0.592999E-01 0.306157E+01 -0.880996E+00 -0.387631E-03 0.829206E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.277500E+00 0.501117E+01 0.242654E-01 -0.502428E+01 -0.362832E-02 -0.567443E-01 0.557726E+01 0.692603E+00 -0.296130E-03 0.833810E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.280000E+00 0.609360E+01 0.256546E+01 -0.865437E+01 0.101624E-01 -0.767242E-01 0.716239E+01 0.167374E+01 -0.323246E-03 0.852719E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.282500E+00 0.621647E+01 0.402890E+01 -0.132219E+02 0.213643E-01 -0.106971E+00 0.674261E+01 0.170217E+01 -0.304516E-03 0.920635E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.285000E+00 0.673013E+01 0.455070E+01 -0.149605E+02 0.281417E-01 -0.120945E+00 0.399044E+01 0.112242E+01 -0.115970E-03 0.963333E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.287500E+00 0.771760E+01 0.600127E+01 -0.114506E+02 0.279844E-01 -0.975587E-01 0.452351E+00 0.925999E+00 0.120420E-03 0.888079E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.290000E+00 0.874050E+01 0.896861E+01 -0.377878E+01 0.196100E-01 -0.414401E-01 -0.228062E+01 0.142932E+01 0.370263E-03 0.717666E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.292500E+00 0.839618E+01 0.110606E+02 0.451542E+01 0.107210E-01 0.182942E-01 -0.457736E+01 0.206800E+01 0.576778E-03 0.593833E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.295000E+00 0.500730E+01 0.100370E+02 0.120223E+02 0.115895E-01 0.640872E-01 -0.741020E+01 0.252990E+01 0.529703E-03 0.646928E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.297500E+00 -0.110473E+01 0.607403E+01 0.194642E+02 0.234106E-01 0.997151E-01 -0.966413E+01 0.319700E+01 0.157656E-03 0.877439E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.300000E+00 -0.723038E+01 0.170343E+01 0.262762E+02 0.349595E-01 0.127303E+00 -0.938349E+01 0.381309E+01 -0.381546E-03 0.115318E+00 - - diff --git a/examples/example24/reference/Te-gyrotropic-tildeD.dat b/examples/example24/reference/Te-gyrotropic-tildeD.dat index 24437ee94..08dbf97ed 100644 --- a/examples/example24/reference/Te-gyrotropic-tildeD.dat +++ b/examples/example24/reference/Te-gyrotropic-tildeD.dat @@ -1,5 +1,5 @@ #the tildeD tensor -- Eq. 12 of TAS17 - # in units of [ dimensionless ] + # in units of [ dimensionless ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.000000E+00 0.475626E-02 0.576944E-02 -0.147958E-01 0.596085E-03 0.747895E-04 -0.118558E-02 0.318113E-03 -0.284337E-04 -0.371145E-04 @@ -163,8 +163,8 @@ 0.619500E+01 0.000000E+00 -0.163797E-02 -0.154701E-02 0.316833E-02 0.296647E-04 0.195990E-04 -0.147594E-03 0.323460E-03 0.196220E-04 -0.587333E-05 0.619750E+01 0.000000E+00 -0.163222E-02 -0.153966E-02 0.315475E-02 0.301244E-04 0.199908E-04 -0.151905E-03 0.330754E-03 0.200133E-04 -0.599703E-05 0.620000E+01 0.000000E+00 -0.162661E-02 -0.153254E-02 0.314150E-02 0.305849E-04 0.203880E-04 -0.156339E-03 0.338181E-03 0.204099E-04 -0.612346E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.250000E-02 0.474674E-02 0.575958E-02 -0.148010E-01 0.596090E-03 0.747914E-04 -0.118567E-02 0.318160E-03 -0.284374E-04 -0.371158E-04 @@ -328,8 +328,8 @@ 0.619500E+01 0.250000E-02 -0.163805E-02 -0.154709E-02 0.316867E-02 0.296660E-04 0.196005E-04 -0.147606E-03 0.323489E-03 0.196234E-04 -0.587366E-05 0.619750E+01 0.250000E-02 -0.163230E-02 -0.153974E-02 0.315508E-02 0.301257E-04 0.199923E-04 -0.151917E-03 0.330784E-03 0.200148E-04 -0.599736E-05 0.620000E+01 0.250000E-02 -0.162669E-02 -0.153261E-02 0.314182E-02 0.305862E-04 0.203894E-04 -0.156351E-03 0.338210E-03 0.204114E-04 -0.612378E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.500000E-02 0.471804E-02 0.572985E-02 -0.148165E-01 0.596102E-03 0.747972E-04 -0.118593E-02 0.318301E-03 -0.284488E-04 -0.371194E-04 @@ -493,8 +493,8 @@ 0.619500E+01 0.500000E-02 -0.163829E-02 -0.154732E-02 0.316970E-02 0.296698E-04 0.196049E-04 -0.147641E-03 0.323577E-03 0.196278E-04 -0.587464E-05 0.619750E+01 0.500000E-02 -0.163253E-02 -0.153996E-02 0.315608E-02 0.301295E-04 0.199966E-04 -0.151952E-03 0.330871E-03 0.200191E-04 -0.599833E-05 0.620000E+01 0.500000E-02 -0.162692E-02 -0.153283E-02 0.314280E-02 0.305900E-04 0.203938E-04 -0.156387E-03 0.338298E-03 0.204157E-04 -0.612476E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.750000E-02 0.466969E-02 0.567981E-02 -0.148424E-01 0.596123E-03 0.748070E-04 -0.118637E-02 0.318536E-03 -0.284678E-04 -0.371255E-04 @@ -658,8 +658,8 @@ 0.619500E+01 0.750000E-02 -0.163869E-02 -0.154770E-02 0.317141E-02 0.296762E-04 0.196122E-04 -0.147700E-03 0.323723E-03 0.196352E-04 -0.587626E-05 0.619750E+01 0.750000E-02 -0.163292E-02 -0.154033E-02 0.315775E-02 0.301359E-04 0.200039E-04 -0.152011E-03 0.331018E-03 0.200264E-04 -0.599996E-05 0.620000E+01 0.750000E-02 -0.162730E-02 -0.153319E-02 0.314443E-02 0.305963E-04 0.204010E-04 -0.156446E-03 0.338445E-03 0.204230E-04 -0.612640E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.100000E-01 0.460091E-02 0.560869E-02 -0.148791E-01 0.596151E-03 0.748206E-04 -0.118703E-02 0.318868E-03 -0.284943E-04 -0.371341E-04 @@ -823,8 +823,8 @@ 0.619500E+01 0.100000E-01 -0.163925E-02 -0.154823E-02 0.317382E-02 0.296852E-04 0.196225E-04 -0.147782E-03 0.323928E-03 0.196455E-04 -0.587855E-05 0.619750E+01 0.100000E-01 -0.163347E-02 -0.154085E-02 0.316010E-02 0.301448E-04 0.200141E-04 -0.152094E-03 0.331223E-03 0.200367E-04 -0.600225E-05 0.620000E+01 0.100000E-01 -0.162783E-02 -0.153370E-02 0.314671E-02 0.306052E-04 0.204112E-04 -0.156529E-03 0.338650E-03 0.204331E-04 -0.612869E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.125000E-01 0.451057E-02 0.551540E-02 -0.149268E-01 0.596185E-03 0.748380E-04 -0.118792E-02 0.319299E-03 -0.285284E-04 -0.371451E-04 @@ -988,8 +988,8 @@ 0.619500E+01 0.125000E-01 -0.163998E-02 -0.154892E-02 0.317691E-02 0.296967E-04 0.196357E-04 -0.147888E-03 0.324191E-03 0.196587E-04 -0.588148E-05 0.619750E+01 0.125000E-01 -0.163417E-02 -0.154153E-02 0.316311E-02 0.301563E-04 0.200273E-04 -0.152201E-03 0.331487E-03 0.200498E-04 -0.600519E-05 0.620000E+01 0.125000E-01 -0.162852E-02 -0.153435E-02 0.314965E-02 0.306166E-04 0.204243E-04 -0.156637E-03 0.338914E-03 0.204462E-04 -0.613163E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.150000E-01 0.439716E-02 0.539847E-02 -0.149860E-01 0.596224E-03 0.748594E-04 -0.118910E-02 0.319832E-03 -0.285701E-04 -0.371586E-04 @@ -1153,8 +1153,8 @@ 0.619500E+01 0.150000E-01 -0.164086E-02 -0.154977E-02 0.318070E-02 0.297109E-04 0.196519E-04 -0.148017E-03 0.324514E-03 0.196749E-04 -0.588508E-05 0.619750E+01 0.150000E-01 -0.163504E-02 -0.154235E-02 0.316680E-02 0.301704E-04 0.200434E-04 -0.152331E-03 0.331810E-03 0.200659E-04 -0.600879E-05 0.620000E+01 0.150000E-01 -0.162937E-02 -0.153516E-02 0.315325E-02 0.306306E-04 0.204403E-04 -0.156768E-03 0.339238E-03 0.204623E-04 -0.613523E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.175000E-01 0.425876E-02 0.525605E-02 -0.150574E-01 0.596266E-03 0.748847E-04 -0.119062E-02 0.320471E-03 -0.286195E-04 -0.371746E-04 @@ -1318,8 +1318,8 @@ 0.619500E+01 0.175000E-01 -0.164190E-02 -0.155077E-02 0.318519E-02 0.297276E-04 0.196711E-04 -0.148171E-03 0.324897E-03 0.196941E-04 -0.588933E-05 0.619750E+01 0.175000E-01 -0.163606E-02 -0.154332E-02 0.317117E-02 0.301870E-04 0.200624E-04 -0.152486E-03 0.332192E-03 0.200850E-04 -0.601305E-05 0.620000E+01 0.175000E-01 -0.163036E-02 -0.153610E-02 0.315750E-02 0.306472E-04 0.204592E-04 -0.156924E-03 0.339621E-03 0.204812E-04 -0.613950E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.200000E-01 0.409297E-02 0.508580E-02 -0.151415E-01 0.596309E-03 0.749139E-04 -0.119255E-02 0.321220E-03 -0.286765E-04 -0.371933E-04 @@ -1483,8 +1483,8 @@ 0.619500E+01 0.200000E-01 -0.164311E-02 -0.155192E-02 0.319038E-02 0.297469E-04 0.196932E-04 -0.148348E-03 0.325339E-03 0.197163E-04 -0.589425E-05 0.619750E+01 0.200000E-01 -0.163724E-02 -0.154445E-02 0.317623E-02 0.302063E-04 0.200845E-04 -0.152664E-03 0.332635E-03 0.201071E-04 -0.601797E-05 0.620000E+01 0.200000E-01 -0.163151E-02 -0.153720E-02 0.316243E-02 0.306664E-04 0.204811E-04 -0.157104E-03 0.340063E-03 0.205032E-04 -0.614443E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.225000E-01 0.389685E-02 0.488491E-02 -0.152393E-01 0.596350E-03 0.749469E-04 -0.119498E-02 0.322085E-03 -0.287412E-04 -0.372145E-04 @@ -1648,8 +1648,8 @@ 0.619500E+01 0.225000E-01 -0.164448E-02 -0.155323E-02 0.319628E-02 0.297689E-04 0.197184E-04 -0.148550E-03 0.325841E-03 0.197415E-04 -0.589984E-05 0.619750E+01 0.225000E-01 -0.163858E-02 -0.154572E-02 0.318197E-02 0.302281E-04 0.201095E-04 -0.152867E-03 0.333138E-03 0.201321E-04 -0.602357E-05 0.620000E+01 0.225000E-01 -0.163282E-02 -0.153845E-02 0.316803E-02 0.306881E-04 0.205060E-04 -0.157308E-03 0.340566E-03 0.205281E-04 -0.615003E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.250000E-01 0.366685E-02 0.464993E-02 -0.153519E-01 0.596386E-03 0.749839E-04 -0.119801E-02 0.323072E-03 -0.288135E-04 -0.372384E-04 @@ -1813,8 +1813,8 @@ 0.619500E+01 0.250000E-01 -0.164602E-02 -0.155470E-02 0.320289E-02 0.297935E-04 0.197466E-04 -0.148776E-03 0.326405E-03 0.197698E-04 -0.590610E-05 0.619750E+01 0.250000E-01 -0.164008E-02 -0.154715E-02 0.318841E-02 0.302526E-04 0.201376E-04 -0.153095E-03 0.333701E-03 0.201602E-04 -0.602983E-05 0.620000E+01 0.250000E-01 -0.163429E-02 -0.153984E-02 0.317430E-02 0.307125E-04 0.205339E-04 -0.157537E-03 0.341130E-03 0.205560E-04 -0.615631E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.275000E-01 0.339869E-02 0.437677E-02 -0.154805E-01 0.596413E-03 0.750248E-04 -0.120178E-02 0.324190E-03 -0.288935E-04 -0.372650E-04 @@ -1978,8 +1978,8 @@ 0.619500E+01 0.275000E-01 -0.164772E-02 -0.155632E-02 0.321023E-02 0.298207E-04 0.197779E-04 -0.149026E-03 0.327029E-03 0.198011E-04 -0.591303E-05 0.619750E+01 0.275000E-01 -0.164174E-02 -0.154874E-02 0.319556E-02 0.302797E-04 0.201687E-04 -0.153347E-03 0.334326E-03 0.201914E-04 -0.603677E-05 0.620000E+01 0.275000E-01 -0.163591E-02 -0.154138E-02 0.318126E-02 0.307395E-04 0.205648E-04 -0.157791E-03 0.341756E-03 0.205870E-04 -0.616326E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.300000E-01 0.308733E-02 0.406056E-02 -0.156266E-01 0.596427E-03 0.750696E-04 -0.120643E-02 0.325453E-03 -0.289813E-04 -0.372945E-04 @@ -2143,8 +2143,8 @@ 0.619500E+01 0.300000E-01 -0.164959E-02 -0.155811E-02 0.321829E-02 0.298506E-04 0.198123E-04 -0.149302E-03 0.327716E-03 0.198355E-04 -0.592065E-05 0.619750E+01 0.300000E-01 -0.164356E-02 -0.155048E-02 0.320341E-02 0.303095E-04 0.202029E-04 -0.153624E-03 0.335013E-03 0.202256E-04 -0.604440E-05 0.620000E+01 0.300000E-01 -0.163769E-02 -0.154308E-02 0.318890E-02 0.307691E-04 0.205988E-04 -0.158071E-03 0.342443E-03 0.206210E-04 -0.617089E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.325000E-01 0.272685E-02 0.369562E-02 -0.157918E-01 0.596421E-03 0.751183E-04 -0.121213E-02 0.326880E-03 -0.290768E-04 -0.373268E-04 @@ -2308,8 +2308,8 @@ 0.619500E+01 0.325000E-01 -0.165163E-02 -0.156006E-02 0.322709E-02 0.298833E-04 0.198499E-04 -0.149602E-03 0.328465E-03 0.198731E-04 -0.592896E-05 0.619750E+01 0.325000E-01 -0.164555E-02 -0.155237E-02 0.321198E-02 0.303419E-04 0.202402E-04 -0.153927E-03 0.335762E-03 0.202629E-04 -0.605271E-05 0.620000E+01 0.325000E-01 -0.163963E-02 -0.154493E-02 0.319725E-02 0.308014E-04 0.206359E-04 -0.158375E-03 0.343192E-03 0.206581E-04 -0.617922E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.350000E-01 0.231049E-02 0.327543E-02 -0.159783E-01 0.596390E-03 0.751709E-04 -0.121903E-02 0.328510E-03 -0.291800E-04 -0.373622E-04 @@ -2473,8 +2473,8 @@ 0.619500E+01 0.350000E-01 -0.165384E-02 -0.156216E-02 0.323664E-02 0.299186E-04 0.198906E-04 -0.149928E-03 0.329277E-03 0.199139E-04 -0.593796E-05 0.619750E+01 0.350000E-01 -0.164771E-02 -0.155443E-02 0.322127E-02 0.303771E-04 0.202806E-04 -0.154255E-03 0.336575E-03 0.203034E-04 -0.606172E-05 0.620000E+01 0.350000E-01 -0.164174E-02 -0.154693E-02 0.320630E-02 0.308363E-04 0.206760E-04 -0.158705E-03 0.344005E-03 0.206983E-04 -0.618824E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.375000E-01 0.183079E-02 0.279277E-02 -0.161884E-01 0.596327E-03 0.752275E-04 -0.122723E-02 0.330412E-03 -0.292910E-04 -0.374007E-04 @@ -2638,8 +2638,8 @@ 0.619500E+01 0.375000E-01 -0.165622E-02 -0.156444E-02 0.324694E-02 0.299567E-04 0.199345E-04 -0.150280E-03 0.330154E-03 0.199579E-04 -0.594766E-05 0.619750E+01 0.375000E-01 -0.165003E-02 -0.155664E-02 0.323130E-02 0.304150E-04 0.203242E-04 -0.154609E-03 0.337451E-03 0.203471E-04 -0.607144E-05 0.620000E+01 0.375000E-01 -0.164401E-02 -0.154909E-02 0.321606E-02 0.308740E-04 0.207194E-04 -0.159062E-03 0.344882E-03 0.207417E-04 -0.619796E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.400000E-01 0.128012E-02 0.224017E-02 -0.164245E-01 0.596224E-03 0.752883E-04 -0.123668E-02 0.332723E-03 -0.294097E-04 -0.374422E-04 @@ -2803,8 +2803,8 @@ 0.619500E+01 0.400000E-01 -0.165877E-02 -0.156687E-02 0.325802E-02 0.299975E-04 0.199816E-04 -0.150657E-03 0.331096E-03 0.200051E-04 -0.595808E-05 0.619750E+01 0.400000E-01 -0.165252E-02 -0.155902E-02 0.324208E-02 0.304556E-04 0.203711E-04 -0.154989E-03 0.338393E-03 0.203941E-04 -0.608186E-05 0.620000E+01 0.400000E-01 -0.164644E-02 -0.155140E-02 0.322655E-02 0.309145E-04 0.207660E-04 -0.159444E-03 0.345824E-03 0.207884E-04 -0.620839E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.425000E-01 0.652034E-03 0.161104E-02 -0.166893E-01 0.596074E-03 0.753534E-04 -0.124699E-02 0.335714E-03 -0.295360E-04 -0.374865E-04 @@ -2968,8 +2968,8 @@ 0.619500E+01 0.425000E-01 -0.166150E-02 -0.156948E-02 0.326987E-02 0.300412E-04 0.200321E-04 -0.151062E-03 0.332103E-03 0.200556E-04 -0.596922E-05 0.619750E+01 0.425000E-01 -0.165518E-02 -0.156156E-02 0.325361E-02 0.304990E-04 0.204212E-04 -0.155395E-03 0.339401E-03 0.204443E-04 -0.609301E-05 0.620000E+01 0.425000E-01 -0.164904E-02 -0.155388E-02 0.323778E-02 0.309577E-04 0.208158E-04 -0.159853E-03 0.346832E-03 0.208382E-04 -0.621954E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.450000E-01 -0.558983E-04 0.902193E-03 -0.169851E-01 0.595873E-03 0.754235E-04 -0.125693E-02 0.339924E-03 -0.296696E-04 -0.375331E-04 @@ -3133,8 +3133,8 @@ 0.619500E+01 0.450000E-01 -0.166441E-02 -0.157225E-02 0.328251E-02 0.300877E-04 0.200860E-04 -0.151493E-03 0.333178E-03 0.201095E-04 -0.598108E-05 0.619750E+01 0.450000E-01 -0.165802E-02 -0.156426E-02 0.326591E-02 0.305453E-04 0.204747E-04 -0.155829E-03 0.340476E-03 0.204978E-04 -0.610488E-05 0.620000E+01 0.450000E-01 -0.165181E-02 -0.155651E-02 0.324975E-02 0.310037E-04 0.208689E-04 -0.160290E-03 0.347907E-03 0.208914E-04 -0.623143E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.475000E-01 -0.836021E-03 0.119057E-03 -0.173134E-01 0.595623E-03 0.754996E-04 -0.126369E-02 0.346419E-03 -0.298099E-04 -0.375804E-04 @@ -3298,8 +3298,8 @@ 0.619500E+01 0.475000E-01 -0.166749E-02 -0.157520E-02 0.329596E-02 0.301371E-04 0.201432E-04 -0.151951E-03 0.334322E-03 0.201669E-04 -0.599369E-05 0.619750E+01 0.475000E-01 -0.166103E-02 -0.156713E-02 0.327900E-02 0.305944E-04 0.205315E-04 -0.156290E-03 0.341618E-03 0.205547E-04 -0.611749E-05 0.620000E+01 0.475000E-01 -0.165474E-02 -0.155931E-02 0.326249E-02 0.310525E-04 0.209254E-04 -0.160754E-03 0.349049E-03 0.209479E-04 -0.624404E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.500000E-01 -0.165903E-02 -0.714430E-03 -0.176726E-01 0.595341E-03 0.755840E-04 -0.126125E-02 0.357227E-03 -0.299559E-04 -0.376253E-04 @@ -3463,8 +3463,8 @@ 0.619500E+01 0.500000E-01 -0.167076E-02 -0.157832E-02 0.331024E-02 0.301893E-04 0.202039E-04 -0.152437E-03 0.335534E-03 0.202276E-04 -0.600704E-05 0.619750E+01 0.500000E-01 -0.166422E-02 -0.157017E-02 0.329288E-02 0.306464E-04 0.205918E-04 -0.156779E-03 0.342830E-03 0.206151E-04 -0.613085E-05 0.620000E+01 0.500000E-01 -0.165786E-02 -0.156227E-02 0.327600E-02 0.311043E-04 0.209852E-04 -0.161246E-03 0.350261E-03 0.210079E-04 -0.625741E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.525000E-01 -0.245394E-02 -0.153908E-02 -0.180559E-01 0.595072E-03 0.756811E-04 -0.123813E-02 0.375945E-03 -0.301056E-04 -0.376614E-04 @@ -3628,8 +3628,8 @@ 0.619500E+01 0.525000E-01 -0.167421E-02 -0.158162E-02 0.332534E-02 0.302446E-04 0.202682E-04 -0.152952E-03 0.336817E-03 0.202920E-04 -0.602116E-05 0.619750E+01 0.525000E-01 -0.166759E-02 -0.157338E-02 0.330757E-02 0.307013E-04 0.206556E-04 -0.157297E-03 0.344113E-03 0.206789E-04 -0.614497E-05 0.620000E+01 0.525000E-01 -0.166114E-02 -0.156539E-02 0.329029E-02 0.311589E-04 0.210485E-04 -0.161766E-03 0.351543E-03 0.210713E-04 -0.627154E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.550000E-01 -0.307954E-02 -0.223775E-02 -0.184459E-01 0.594916E-03 0.757987E-04 -0.117498E-02 0.408113E-03 -0.302563E-04 -0.376781E-04 @@ -3793,8 +3793,8 @@ 0.619500E+01 0.550000E-01 -0.167785E-02 -0.158509E-02 0.334131E-02 0.303028E-04 0.203360E-04 -0.153495E-03 0.338173E-03 0.203599E-04 -0.603605E-05 0.619750E+01 0.550000E-01 -0.167114E-02 -0.157676E-02 0.332310E-02 0.307592E-04 0.207229E-04 -0.157843E-03 0.345467E-03 0.207463E-04 -0.615986E-05 0.620000E+01 0.550000E-01 -0.166461E-02 -0.156869E-02 0.330539E-02 0.312165E-04 0.211154E-04 -0.162315E-03 0.352896E-03 0.211382E-04 -0.628643E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.575000E-01 -0.329778E-02 -0.261721E-02 -0.188101E-01 0.595055E-03 0.759501E-04 -0.104474E-02 0.460291E-03 -0.304044E-04 -0.376595E-04 @@ -3958,8 +3958,8 @@ 0.619500E+01 0.575000E-01 -0.168168E-02 -0.158875E-02 0.335814E-02 0.303641E-04 0.204075E-04 -0.154068E-03 0.339602E-03 0.204315E-04 -0.605172E-05 0.619750E+01 0.575000E-01 -0.167487E-02 -0.158032E-02 0.333947E-02 0.308202E-04 0.207939E-04 -0.158419E-03 0.346895E-03 0.208174E-04 -0.617553E-05 0.620000E+01 0.575000E-01 -0.166825E-02 -0.157216E-02 0.332131E-02 0.312770E-04 0.211858E-04 -0.162894E-03 0.354322E-03 0.212087E-04 -0.630211E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.600000E-01 -0.277938E-02 -0.241409E-02 -0.190970E-01 0.595695E-03 0.761442E-04 -0.819496E-03 0.536846E-03 -0.305438E-04 -0.375837E-04 @@ -4123,8 +4123,8 @@ 0.619500E+01 0.600000E-01 -0.168570E-02 -0.159259E-02 0.337587E-02 0.304285E-04 0.204828E-04 -0.154671E-03 0.341106E-03 0.205069E-04 -0.606820E-05 0.619750E+01 0.600000E-01 -0.167879E-02 -0.158406E-02 0.335670E-02 0.308842E-04 0.208686E-04 -0.159025E-03 0.348397E-03 0.208922E-04 -0.619201E-05 0.620000E+01 0.600000E-01 -0.167208E-02 -0.157580E-02 0.333807E-02 0.313406E-04 0.212599E-04 -0.163504E-03 0.355823E-03 0.212829E-04 -0.631858E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.625000E-01 -0.117766E-02 -0.134072E-02 -0.192419E-01 0.596970E-03 0.763666E-04 -0.486182E-03 0.634573E-03 -0.306651E-04 -0.374275E-04 @@ -4288,8 +4288,8 @@ 0.619500E+01 0.625000E-01 -0.168992E-02 -0.159662E-02 0.339451E-02 0.304960E-04 0.205619E-04 -0.155305E-03 0.342687E-03 0.205861E-04 -0.608549E-05 0.619750E+01 0.625000E-01 -0.168291E-02 -0.158798E-02 0.337481E-02 0.309513E-04 0.209470E-04 -0.159661E-03 0.349976E-03 0.209707E-04 -0.620929E-05 0.620000E+01 0.625000E-01 -0.167609E-02 -0.157962E-02 0.335568E-02 0.314073E-04 0.213378E-04 -0.164144E-03 0.357400E-03 0.213609E-04 -0.633587E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.650000E-01 0.173598E-02 0.817215E-03 -0.191826E-01 0.599045E-03 0.765872E-04 -0.695274E-04 0.735337E-03 -0.307733E-04 -0.371916E-04 @@ -4453,8 +4453,8 @@ 0.619500E+01 0.650000E-01 -0.169434E-02 -0.160084E-02 0.341408E-02 0.305667E-04 0.206449E-04 -0.155970E-03 0.344347E-03 0.206692E-04 -0.610361E-05 0.619750E+01 0.650000E-01 -0.168722E-02 -0.159209E-02 0.339383E-02 0.310215E-04 0.210294E-04 -0.160330E-03 0.351633E-03 0.210531E-04 -0.622741E-05 0.620000E+01 0.650000E-01 -0.168030E-02 -0.158361E-02 0.337416E-02 0.314772E-04 0.214195E-04 -0.164815E-03 0.359055E-03 0.214426E-04 -0.635398E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.675000E-01 0.594319E-02 0.408419E-02 -0.188789E-01 0.602184E-03 0.768021E-04 0.359831E-03 0.805429E-03 -0.309048E-04 -0.369335E-04 @@ -4618,8 +4618,8 @@ 0.619500E+01 0.675000E-01 -0.169896E-02 -0.160525E-02 0.343462E-02 0.306407E-04 0.207319E-04 -0.156667E-03 0.346087E-03 0.207563E-04 -0.612258E-05 0.619750E+01 0.675000E-01 -0.169173E-02 -0.159638E-02 0.341378E-02 0.310950E-04 0.211157E-04 -0.161030E-03 0.353370E-03 0.211395E-04 -0.624637E-05 0.620000E+01 0.675000E-01 -0.168469E-02 -0.158780E-02 0.339354E-02 0.315502E-04 0.215050E-04 -0.165519E-03 0.360790E-03 0.215283E-04 -0.637293E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.700000E-01 0.111291E-01 0.825650E-02 -0.183249E-01 0.606431E-03 0.770500E-04 0.721727E-03 0.816603E-03 -0.311192E-04 -0.367633E-04 @@ -4783,8 +4783,8 @@ 0.619500E+01 0.700000E-01 -0.170379E-02 -0.160986E-02 0.345613E-02 0.307180E-04 0.208230E-04 -0.157398E-03 0.347909E-03 0.208475E-04 -0.614241E-05 0.619750E+01 0.700000E-01 -0.169644E-02 -0.160087E-02 0.343467E-02 0.311718E-04 0.212060E-04 -0.161763E-03 0.355189E-03 0.212300E-04 -0.626619E-05 0.620000E+01 0.700000E-01 -0.168929E-02 -0.159216E-02 0.341384E-02 0.316265E-04 0.215946E-04 -0.166255E-03 0.362605E-03 0.216180E-04 -0.639274E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.725000E-01 0.167800E-01 0.129564E-01 -0.175516E-01 0.611401E-03 0.773065E-04 0.977706E-03 0.769505E-03 -0.314441E-04 -0.367395E-04 @@ -4948,8 +4948,8 @@ 0.619500E+01 0.725000E-01 -0.170884E-02 -0.161467E-02 0.347865E-02 0.307987E-04 0.209183E-04 -0.158162E-03 0.349816E-03 0.209430E-04 -0.616313E-05 0.619750E+01 0.725000E-01 -0.170135E-02 -0.160555E-02 0.345654E-02 0.312520E-04 0.213005E-04 -0.162530E-03 0.357092E-03 0.213246E-04 -0.628688E-05 0.620000E+01 0.725000E-01 -0.169408E-02 -0.159672E-02 0.343508E-02 0.317061E-04 0.216883E-04 -0.167026E-03 0.364504E-03 0.217118E-04 -0.641343E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.750000E-01 0.223999E-01 0.177648E-01 -0.166122E-01 0.616535E-03 0.774594E-04 0.113454E-02 0.684787E-03 -0.318229E-04 -0.367637E-04 @@ -5113,8 +5113,8 @@ 0.619500E+01 0.750000E-01 -0.171410E-02 -0.161969E-02 0.350220E-02 0.308828E-04 0.210179E-04 -0.158961E-03 0.351810E-03 0.210427E-04 -0.618475E-05 0.619750E+01 0.750000E-01 -0.170648E-02 -0.161044E-02 0.347940E-02 0.313355E-04 0.213992E-04 -0.163332E-03 0.359081E-03 0.214234E-04 -0.630848E-05 0.620000E+01 0.750000E-01 -0.169908E-02 -0.160147E-02 0.345729E-02 0.317891E-04 0.217862E-04 -0.167830E-03 0.366489E-03 0.218098E-04 -0.643501E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.775000E-01 0.276526E-01 0.223811E-01 -0.155658E-01 0.621493E-03 0.774490E-04 0.120653E-02 0.579925E-03 -0.321893E-04 -0.366979E-04 @@ -5278,8 +5278,8 @@ 0.619500E+01 0.775000E-01 -0.171958E-02 -0.162492E-02 0.352683E-02 0.309704E-04 0.211220E-04 -0.159795E-03 0.353893E-03 0.211469E-04 -0.620729E-05 0.619750E+01 0.775000E-01 -0.171182E-02 -0.161552E-02 0.350330E-02 0.314226E-04 0.215023E-04 -0.164170E-03 0.361159E-03 0.215267E-04 -0.633100E-05 0.620000E+01 0.775000E-01 -0.170428E-02 -0.160643E-02 0.348049E-02 0.318756E-04 0.218883E-04 -0.168671E-03 0.368561E-03 0.219121E-04 -0.645750E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.800000E-01 0.323741E-01 0.266657E-01 -0.144612E-01 0.626160E-03 0.772684E-04 0.120530E-02 0.463118E-03 -0.325409E-04 -0.365436E-04 @@ -5443,8 +5443,8 @@ 0.619500E+01 0.800000E-01 -0.172528E-02 -0.163037E-02 0.355254E-02 0.310617E-04 0.212306E-04 -0.160667E-03 0.356067E-03 0.212557E-04 -0.623078E-05 0.619750E+01 0.800000E-01 -0.171738E-02 -0.162082E-02 0.352825E-02 0.315132E-04 0.216099E-04 -0.165044E-03 0.363327E-03 0.216344E-04 -0.635445E-05 0.620000E+01 0.800000E-01 -0.170970E-02 -0.161158E-02 0.350471E-02 0.319656E-04 0.219949E-04 -0.169548E-03 0.370724E-03 0.220188E-04 -0.648093E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.825000E-01 0.365200E-01 0.305650E-01 -0.133304E-01 0.630575E-03 0.770277E-04 0.114710E-02 0.340265E-03 -0.329187E-04 -0.364155E-04 @@ -5608,8 +5608,8 @@ 0.619500E+01 0.825000E-01 -0.173122E-02 -0.163603E-02 0.357939E-02 0.311566E-04 0.213439E-04 -0.161576E-03 0.358336E-03 0.213691E-04 -0.625524E-05 0.619750E+01 0.825000E-01 -0.172316E-02 -0.162633E-02 0.355429E-02 0.316074E-04 0.217221E-04 -0.165955E-03 0.365589E-03 0.217467E-04 -0.637887E-05 0.620000E+01 0.825000E-01 -0.171534E-02 -0.161694E-02 0.352998E-02 0.320591E-04 0.221060E-04 -0.170462E-03 0.372979E-03 0.221300E-04 -0.650531E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.850000E-01 0.400620E-01 0.340408E-01 -0.122071E-01 0.634749E-03 0.768252E-04 0.103260E-02 0.218973E-03 -0.333600E-04 -0.364139E-04 @@ -5773,8 +5773,8 @@ 0.619500E+01 0.850000E-01 -0.173739E-02 -0.164193E-02 0.360740E-02 0.312554E-04 0.214621E-04 -0.162523E-03 0.360702E-03 0.214874E-04 -0.628069E-05 0.619750E+01 0.850000E-01 -0.172917E-02 -0.163206E-02 0.358145E-02 0.317054E-04 0.218390E-04 -0.166905E-03 0.367947E-03 0.218638E-04 -0.640427E-05 0.620000E+01 0.850000E-01 -0.172119E-02 -0.162251E-02 0.355633E-02 0.321564E-04 0.222218E-04 -0.171415E-03 0.375330E-03 0.222460E-04 -0.653068E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.875000E-01 0.428997E-01 0.370460E-01 -0.111331E-01 0.638558E-03 0.766152E-04 0.835711E-03 0.100389E-03 -0.338788E-04 -0.365854E-04 @@ -5938,8 +5938,8 @@ 0.619500E+01 0.875000E-01 -0.174381E-02 -0.164805E-02 0.363661E-02 0.313579E-04 0.215852E-04 -0.163511E-03 0.363169E-03 0.216107E-04 -0.630715E-05 0.619750E+01 0.875000E-01 -0.173542E-02 -0.163801E-02 0.360977E-02 0.318072E-04 0.219608E-04 -0.167895E-03 0.370404E-03 0.219858E-04 -0.643069E-05 0.620000E+01 0.875000E-01 -0.172728E-02 -0.162830E-02 0.358379E-02 0.322574E-04 0.223424E-04 -0.172408E-03 0.377779E-03 0.223667E-04 -0.655705E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.900000E-01 0.448665E-01 0.395436E-01 -0.101392E-01 0.641979E-03 0.764046E-04 0.518127E-03 -0.242464E-04 -0.344864E-04 -0.369460E-04 @@ -6103,8 +6103,8 @@ 0.619500E+01 0.900000E-01 -0.175047E-02 -0.165441E-02 0.366706E-02 0.314645E-04 0.217134E-04 -0.164541E-03 0.365739E-03 0.217391E-04 -0.633467E-05 0.619750E+01 0.900000E-01 -0.174191E-02 -0.164419E-02 0.363928E-02 0.319129E-04 0.220877E-04 -0.168927E-03 0.372964E-03 0.221128E-04 -0.645814E-05 0.620000E+01 0.900000E-01 -0.173360E-02 -0.163431E-02 0.361240E-02 0.323623E-04 0.224679E-04 -0.173441E-03 0.380329E-03 0.224924E-04 -0.658445E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.925000E-01 0.458137E-01 0.415452E-01 -0.923746E-02 0.644984E-03 0.761970E-04 0.462132E-04 -0.164558E-03 -0.351612E-04 -0.374958E-04 @@ -6268,8 +6268,8 @@ 0.619500E+01 0.925000E-01 -0.175739E-02 -0.166101E-02 0.369880E-02 0.315750E-04 0.218469E-04 -0.165613E-03 0.368415E-03 0.218728E-04 -0.636326E-05 0.619750E+01 0.925000E-01 -0.174864E-02 -0.165060E-02 0.367002E-02 0.320226E-04 0.222197E-04 -0.170000E-03 0.375629E-03 0.222450E-04 -0.648666E-05 0.620000E+01 0.925000E-01 -0.174016E-02 -0.164054E-02 0.364219E-02 0.324711E-04 0.225986E-04 -0.174517E-03 0.382983E-03 0.226232E-04 -0.661290E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.950000E-01 0.457140E-01 0.431223E-01 -0.843430E-02 0.647578E-03 0.759417E-04 -0.585652E-03 -0.324005E-03 -0.358748E-04 -0.382429E-04 @@ -6433,8 +6433,8 @@ 0.619500E+01 0.950000E-01 -0.176457E-02 -0.166786E-02 0.373186E-02 0.316898E-04 0.219859E-04 -0.166729E-03 0.371202E-03 0.220119E-04 -0.639296E-05 0.619750E+01 0.950000E-01 -0.175563E-02 -0.165726E-02 0.370204E-02 0.321364E-04 0.223571E-04 -0.171118E-03 0.378403E-03 0.223826E-04 -0.651628E-05 0.620000E+01 0.950000E-01 -0.174697E-02 -0.164701E-02 0.367321E-02 0.325839E-04 0.227345E-04 -0.175636E-03 0.385745E-03 0.227592E-04 -0.664245E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.975000E-01 0.447432E-01 0.443942E-01 -0.772368E-02 0.649992E-03 0.756974E-04 -0.134010E-02 -0.498915E-03 -0.366332E-04 -0.391728E-04 @@ -6598,8 +6598,8 @@ 0.619500E+01 0.975000E-01 -0.177202E-02 -0.167497E-02 0.376629E-02 0.318088E-04 0.221305E-04 -0.167891E-03 0.374103E-03 0.221567E-04 -0.642379E-05 0.619750E+01 0.975000E-01 -0.176288E-02 -0.166416E-02 0.373537E-02 0.322544E-04 0.225001E-04 -0.172281E-03 0.381289E-03 0.225257E-04 -0.654702E-05 0.620000E+01 0.975000E-01 -0.175403E-02 -0.165372E-02 0.370550E-02 0.327010E-04 0.228758E-04 -0.176800E-03 0.388618E-03 0.229007E-04 -0.667311E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.580000E+01 0.100000E+00 0.432330E-01 0.454801E-01 -0.707455E-02 0.652366E-03 0.754796E-04 -0.215054E-02 -0.680130E-03 -0.374197E-04 -0.402067E-04 @@ -6763,5 +6763,3 @@ 0.619500E+01 0.100000E+00 -0.177974E-02 -0.168234E-02 0.380215E-02 0.319322E-04 0.222810E-04 -0.169100E-03 0.377122E-03 0.223074E-04 -0.645579E-05 0.619750E+01 0.100000E+00 -0.177040E-02 -0.167132E-02 0.377007E-02 0.323767E-04 0.226487E-04 -0.173490E-03 0.384292E-03 0.226745E-04 -0.657892E-05 0.620000E+01 0.100000E+00 -0.176134E-02 -0.166068E-02 0.373910E-02 0.328222E-04 0.230227E-04 -0.178011E-03 0.391606E-03 0.230478E-04 -0.670492E-05 - - diff --git a/examples/example24/reference/Te.wpout-NOA b/examples/example24/reference/Te.wpout-NOA index 56c8ca1ae..92e5adb42 100644 --- a/examples/example24/reference/Te.wpout-NOA +++ b/examples/example24/reference/Te.wpout-NOA @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -92,32 +92,32 @@ +---------------------------------------------------+ | Execution started on 3Jan2018 at 12:11:57 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) - + ------ SYSTEM ------ - + Lattice Vectors (Ang) a_1 4.457000 0.000000 0.000000 a_2 -2.228500 3.859875 0.000000 a_3 0.000000 0.000000 5.958118 - + Unit Cell Volume: 102.50026 (Ang^3) - + Reciprocal-Space Vectors (Ang^-1) b_1 1.409734 0.813910 0.000000 b_2 0.000000 1.627821 0.000000 b_3 0.000000 0.000000 1.054559 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -125,8 +125,8 @@ | Te 2 -0.27404 0.00000 0.33333 | -1.22138 0.00000 1.98604 | | Te 3 0.00000 -0.27404 0.66667 | 0.61069 -1.05774 3.97208 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 9 | | Number of electrons per state : 2 | @@ -220,7 +220,7 @@ | 3 0.469911 0.271303 0.000000 | | 4 0.469911 -0.271303 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.012 (sec) Reading restart information from file Te.chk : written on 3Jan2018 at 12:07:29 ... done @@ -234,12 +234,12 @@ Properties calculated in module g y r o t r o p i c ------------------------------------------ - * gamma-tensor of NOA --- Eq.C12 of TAS17 - * excluding spin component - + * gamma-tensor of NOA --- Eq.C12 of TAS17 + * excluding spin component + Interpolation grid: 100 100 100 - * Te-gyrotropic-NOA_orb.dat + * Te-gyrotropic-NOA_orb.dat Total Execution Time 103.058 (sec) @@ -250,6 +250,6 @@ |---------------------------------------------------------------------------| |kmesh: get : 1 0.012| *---------------------------------------------------------------------------* - + All done: postw90 exiting diff --git a/examples/example24/reference/Te.wpout-gyrotropic b/examples/example24/reference/Te.wpout-gyrotropic index 4f87720c6..8b8ba1a4b 100644 --- a/examples/example24/reference/Te.wpout-gyrotropic +++ b/examples/example24/reference/Te.wpout-gyrotropic @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -92,32 +92,32 @@ +---------------------------------------------------+ | Execution started on 3Jan2018 at 12:07:29 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) - + ------ SYSTEM ------ - + Lattice Vectors (Ang) a_1 4.457000 0.000000 0.000000 a_2 -2.228500 3.859875 0.000000 a_3 0.000000 0.000000 5.958118 - + Unit Cell Volume: 102.50026 (Ang^3) - + Reciprocal-Space Vectors (Ang^-1) b_1 1.409734 0.813910 0.000000 b_2 0.000000 1.627821 0.000000 b_3 0.000000 0.000000 1.054559 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -125,8 +125,8 @@ | Te 2 -0.27404 0.00000 0.33333 | -1.22138 0.00000 1.98604 | | Te 3 0.00000 -0.27404 0.66667 | 0.61069 -1.05774 3.97208 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 9 | | Number of electrons per state : 2 | @@ -220,7 +220,7 @@ | 3 0.469911 0.271303 0.000000 | | 4 0.469911 -0.271303 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.020 (sec) Reading restart information from file Te.chk : written on 3Jan2018 at 12:07:29 ... done @@ -238,28 +238,28 @@ Properties calculated in module g y r o t r o p i c ------------------------------------------ - * D-tensor --- Eq.2 of TAS17 + * D-tensor --- Eq.2 of TAS17 + + * density of states - * density of states + * K-tensor --- Eq.3 of TAS17 + * excluding spin component - * K-tensor --- Eq.3 of TAS17 - * excluding spin component + * Dw-tensor --- Eq.12 of TAS17 - * Dw-tensor --- Eq.12 of TAS17 + * C-tensor --- Eq.B6 of TAS17 - * C-tensor --- Eq.B6 of TAS17 - Interpolation grid: 100 100 100 - * Te-gyrotropic-K_orb.dat + * Te-gyrotropic-K_orb.dat - * Te-gyrotropic-D.dat + * Te-gyrotropic-D.dat - * Te-gyrotropic-tildeD.dat + * Te-gyrotropic-tildeD.dat - * Te-gyrotropic-C.dat + * Te-gyrotropic-C.dat - * Te-gyrotropic-DOS.dat + * Te-gyrotropic-DOS.dat Total Execution Time 266.121 (sec) @@ -270,6 +270,6 @@ |---------------------------------------------------------------------------| |kmesh: get : 1 0.020| *---------------------------------------------------------------------------* - + All done: postw90 exiting diff --git a/examples/example24/reference/Te_band.dat b/examples/example24/reference/Te_band.dat index 66efe9319..e40342c63 100644 --- a/examples/example24/reference/Te_band.dat +++ b/examples/example24/reference/Te_band.dat @@ -2494,7 +2494,7 @@ 0.65741672E+01 0.15521908E+01 0.65768071E+01 0.15533863E+01 0.65794435E+01 0.15544890E+01 - + 0.00000000E+00 0.33148990E+01 0.26363970E-02 0.33125125E+01 0.52727940E-02 0.33101094E+01 @@ -4991,7 +4991,7 @@ 0.65741672E+01 0.15564876E+01 0.65768071E+01 0.15555219E+01 0.65794435E+01 0.15544965E+01 - + 0.00000000E+00 0.33148990E+01 0.26363970E-02 0.33172688E+01 0.52727940E-02 0.33196215E+01 @@ -7488,7 +7488,7 @@ 0.65741672E+01 0.28462838E+01 0.65768071E+01 0.28488550E+01 0.65794435E+01 0.28513557E+01 - + 0.00000000E+00 0.46624682E+01 0.26363970E-02 0.46624399E+01 0.52727940E-02 0.46623551E+01 @@ -9985,7 +9985,7 @@ 0.65741672E+01 0.28541520E+01 0.65768071E+01 0.28533086E+01 0.65794435E+01 0.28513733E+01 - + 0.00000000E+00 0.49652689E+01 0.26363970E-02 0.49623789E+01 0.52727940E-02 0.49594271E+01 @@ -12482,7 +12482,7 @@ 0.65741672E+01 0.29645714E+01 0.65768071E+01 0.29626704E+01 0.65794435E+01 0.29620453E+01 - + 0.00000000E+00 0.49652689E+01 0.26363970E-02 0.49680972E+01 0.52727940E-02 0.49708636E+01 @@ -14979,7 +14979,7 @@ 0.65741672E+01 0.31858661E+01 0.65768071E+01 0.31854456E+01 0.65794435E+01 0.31853065E+01 - + 0.00000000E+00 0.62905959E+01 0.26363970E-02 0.62883427E+01 0.52727940E-02 0.62862106E+01 @@ -17476,7 +17476,7 @@ 0.65741672E+01 0.87348420E+01 0.65768071E+01 0.87396132E+01 0.65794435E+01 0.87441989E+01 - + 0.00000000E+00 0.62905959E+01 0.26363970E-02 0.62929700E+01 0.52727940E-02 0.62954648E+01 @@ -19973,7 +19973,7 @@ 0.65741672E+01 0.87524877E+01 0.65768071E+01 0.87485442E+01 0.65794435E+01 0.87442309E+01 - + 0.00000000E+00 0.63340319E+01 0.26363970E-02 0.63340706E+01 0.52727940E-02 0.63341865E+01 @@ -22470,4 +22470,3 @@ 0.65741672E+01 0.89838762E+01 0.65768071E+01 0.89837121E+01 0.65794435E+01 0.89836617E+01 - diff --git a/examples/example24/reference/pw2wan.out b/examples/example24/reference/pw2wan.out index 56ce65839..de9e23a9d 100644 --- a/examples/example24/reference/pw2wan.out +++ b/examples/example24/reference/pw2wan.out @@ -1,18 +1,18 @@ - Program PW2WANNIER v.6.2 (svn rev. 13949:13950) starts on 3Jan2018 at 12: 6:58 + Program PW2WANNIER v.6.2 (svn rev. 13949:13950) starts on 3Jan2018 at 12: 6:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes - + Reading nscf_save data Reading data from directory: @@ -23,31 +23,31 @@ Any further DFT definition will be discarded Please, verify this is what you really want - + G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 151 8307 8307 2017 - + Check: negative/imaginary core charge= -0.000064 0.000000 - + Spin CASE ( default = unpolarized ) - - Wannier mode is: standalone - + + Wannier mode is: standalone + ----------------- - *** Reading nnkp + *** Reading nnkp ----------------- - + Checking info from wannier.nnkp file - + - Real lattice is ok - Reciprocal lattice is ok - K-points are ok - Number of wannier functions is ok ( 9) - - All guiding functions are given - + - All guiding functions are given + Projections: 0.137020 0.237326 0.000000 1 1 1 1.000000 0.137020 0.237326 0.000000 1 2 1 1.000000 @@ -58,18 +58,18 @@ 0.137020 -0.237326 0.891204 1 1 1 1.000000 0.137020 -0.237326 0.891204 1 2 1 1.000000 0.137020 -0.237326 0.891204 1 3 1 1.000000 - - Reading data about k-point neighbours - - All neighbours are found - - Opening pp-files - - + + Reading data about k-point neighbours + + All neighbours are found + + Opening pp-files + + --------------- - *** Compute A + *** Compute A --------------- - + AMN: iknum = 36 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 @@ -77,11 +77,11 @@ 31 32 33 34 35 36 AMN calculated - + --------------- - *** Compute M + *** Compute M --------------- - + MMN: iknum = 36 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 @@ -89,16 +89,16 @@ 31 32 33 34 35 36 MMN calculated - + ---------------- - *** Compute Orb + *** Compute Orb ---------------- - - + + ----------------- - *** Compute uHu + *** Compute uHu ----------------- - + iknum = 36 1 2 @@ -136,37 +136,36 @@ 34 35 36 - + uHu calculated - + ---------------- - *** Write bands + *** Write bands ---------------- - - + + ----------------------------- - *** Plot info is not printed + *** Plot info is not printed ----------------------------- - + ----------------------------- - *** Parity info is not printed + *** Parity info is not printed ----------------------------- - + ------------ - *** Stop pp + *** Stop pp ------------ - - + + init_pw2wan : 0.24s CPU 0.47s WALL ( 1 calls) compute_amn : 25.32s CPU 26.41s WALL ( 1 calls) compute_mmn : 1.69s CPU 1.82s WALL ( 1 calls) - + PW2WANNIER : 25.56s CPU 26.90s WALL - - This run was terminated on: 12: 7:25 3Jan2018 + + This run was terminated on: 12: 7:25 3Jan2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= - diff --git a/examples/example24/reference1/Te-gyrotropic-C.dat b/examples/example24/reference1/Te-gyrotropic-C.dat index 0fe2476ed..5ece66699 100644 --- a/examples/example24/reference1/Te-gyrotropic-C.dat +++ b/examples/example24/reference1/Te-gyrotropic-C.dat @@ -1,5 +1,5 @@ #the C tensor -- Eq. B6 of TAS17 - # in units of [ Ampere/cm ] + # in units of [ Ampere/cm ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.000000E+00 0.113201E+01 0.137193E+01 0.167432E+01 -0.184998E-03 0.281799E-02 0.165691E+00 -0.138778E-16 -0.650521E-18 0.406576E-18 @@ -123,5 +123,3 @@ 0.619500E+01 0.000000E+00 0.662505E+00 0.788604E+00 0.754345E+00 -0.156668E-05 0.161985E-05 0.857918E-01 0.000000E+00 0.160936E-19 0.992405E-18 0.619750E+01 0.000000E+00 0.676696E+00 0.808065E+00 0.778383E+00 -0.182020E-05 0.168489E-05 0.893959E-01 0.000000E+00 -0.620346E-18 0.480162E-18 0.620000E+01 0.000000E+00 0.690990E+00 0.827801E+00 0.802948E+00 -0.178277E-05 0.175195E-05 0.931181E-01 0.693889E-17 0.298156E-18 0.740307E-18 - - diff --git a/examples/example24/reference1/Te-gyrotropic-D.dat b/examples/example24/reference1/Te-gyrotropic-D.dat index 38a5c4da6..2e3cc4039 100644 --- a/examples/example24/reference1/Te-gyrotropic-D.dat +++ b/examples/example24/reference1/Te-gyrotropic-D.dat @@ -1,5 +1,5 @@ #the D tensor -- Eq. 2 of TAS17 - # in units of [ dimensionless ] + # in units of [ dimensionless ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.000000E+00 -0.818934E-02 -0.660767E-01 -0.187533E-01 0.298112E-02 -0.654595E-03 0.141303E-01 -0.840251E-02 -0.594519E-03 -0.147241E-02 @@ -123,5 +123,3 @@ 0.619500E+01 0.000000E+00 -0.163367E-02 -0.154150E-02 0.317536E-02 0.269963E-04 0.183218E-04 -0.148464E-03 0.324994E-03 0.182798E-04 0.217074E-05 0.619750E+01 0.000000E+00 -0.162773E-02 -0.153393E-02 0.316167E-02 0.273603E-04 0.186637E-04 -0.152805E-03 0.332311E-03 0.186222E-04 0.226295E-05 0.620000E+01 0.000000E+00 -0.162195E-02 -0.152658E-02 0.314833E-02 0.277228E-04 0.190096E-04 -0.157271E-03 0.339761E-03 0.189685E-04 0.235596E-05 - - diff --git a/examples/example24/reference1/Te-gyrotropic-DOS.dat b/examples/example24/reference1/Te-gyrotropic-DOS.dat index 017718127..0520cff03 100644 --- a/examples/example24/reference1/Te-gyrotropic-DOS.dat +++ b/examples/example24/reference1/Te-gyrotropic-DOS.dat @@ -1,6 +1,6 @@ #density of states - # in units of [ eV^{-1}.Ang^{-3} ] - # EFERMI(eV) + # in units of [ eV^{-1}.Ang^{-3} ] + # EFERMI(eV) 0.590000E+01 0.283625E-03 0.590250E+01 0.274248E-03 0.590500E+01 0.263737E-03 @@ -122,5 +122,3 @@ 0.619500E+01 0.355715E-04 0.619750E+01 0.365052E-04 0.620000E+01 0.374574E-04 - - diff --git a/examples/example24/reference1/Te-gyrotropic-K_orb.dat b/examples/example24/reference1/Te-gyrotropic-K_orb.dat index 52a4b8078..d27721890 100644 --- a/examples/example24/reference1/Te-gyrotropic-K_orb.dat +++ b/examples/example24/reference1/Te-gyrotropic-K_orb.dat @@ -1,5 +1,5 @@ #orbital part of the K tensor -- Eq. 3 of TAS17 - # in units of [ Ampere ] + # in units of [ Ampere ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.000000E+00 0.339695E-06 0.372220E-06 -0.177338E-06 -0.417510E-08 0.328388E-09 0.358135E-08 -0.579790E-07 0.590043E-09 0.122822E-09 @@ -123,5 +123,3 @@ 0.619500E+01 0.000000E+00 -0.765827E-07 -0.705268E-07 0.892381E-07 -0.281121E-08 -0.561403E-09 0.792084E-09 0.132992E-07 -0.563712E-09 0.284383E-09 0.619750E+01 0.000000E+00 -0.768271E-07 -0.704854E-07 0.897225E-07 -0.289375E-08 -0.573401E-09 0.740606E-09 0.137179E-07 -0.575719E-09 0.308341E-09 0.620000E+01 0.000000E+00 -0.770628E-07 -0.704271E-07 0.902019E-07 -0.297802E-08 -0.585545E-09 0.682120E-09 0.141483E-07 -0.587878E-09 0.333276E-09 - - diff --git a/examples/example24/reference1/Te-gyrotropic-NOA_orb.dat b/examples/example24/reference1/Te-gyrotropic-NOA_orb.dat index 58565d68b..baf781f48 100644 --- a/examples/example24/reference1/Te-gyrotropic-NOA_orb.dat +++ b/examples/example24/reference1/Te-gyrotropic-NOA_orb.dat @@ -1,486 +1,484 @@ #the tensor $gamma_{abc}^{orb}$ (Eq. C10 of TAS17) - # in units of [ Ang ] + # in units of [ Ang ] # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.000000E+00 0.195235E+01 0.132602E+01 -0.224198E+02 0.263962E-01 -0.858002E-01 -0.523904E+00 0.571906E+00 -0.141670E-03 0.842972E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.250000E-02 0.195219E+01 0.132584E+01 -0.224278E+02 0.263989E-01 -0.858180E-01 -0.523789E+00 0.571931E+00 -0.141729E-03 0.842993E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.500000E-02 0.195170E+01 0.132529E+01 -0.224520E+02 0.264071E-01 -0.858716E-01 -0.523443E+00 0.572008E+00 -0.141907E-03 0.843057E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.750000E-02 0.195089E+01 0.132438E+01 -0.224925E+02 0.264206E-01 -0.859613E-01 -0.522865E+00 0.572137E+00 -0.142203E-03 0.843164E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.100000E-01 0.194974E+01 0.132310E+01 -0.225493E+02 0.264397E-01 -0.860873E-01 -0.522053E+00 0.572319E+00 -0.142620E-03 0.843315E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.125000E-01 0.194826E+01 0.132144E+01 -0.226229E+02 0.264643E-01 -0.862502E-01 -0.521004E+00 0.572555E+00 -0.143160E-03 0.843508E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.150000E-01 0.194644E+01 0.131940E+01 -0.227135E+02 0.264945E-01 -0.864506E-01 -0.519714E+00 0.572848E+00 -0.143824E-03 0.843746E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.175000E-01 0.194426E+01 0.131697E+01 -0.228215E+02 0.265304E-01 -0.866895E-01 -0.518178E+00 0.573200E+00 -0.144617E-03 0.844028E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.200000E-01 0.194173E+01 0.131415E+01 -0.229474E+02 0.265722E-01 -0.869679E-01 -0.516390E+00 0.573614E+00 -0.145541E-03 0.844355E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.225000E-01 0.193882E+01 0.131091E+01 -0.230919E+02 0.266199E-01 -0.872870E-01 -0.514344E+00 0.574094E+00 -0.146603E-03 0.844728E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.250000E-01 0.193552E+01 0.130724E+01 -0.232556E+02 0.266737E-01 -0.876481E-01 -0.512030E+00 0.574645E+00 -0.147806E-03 0.845148E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.275000E-01 0.193181E+01 0.130314E+01 -0.234393E+02 0.267339E-01 -0.880531E-01 -0.509439E+00 0.575271E+00 -0.149158E-03 0.845615E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.300000E-01 0.192768E+01 0.129857E+01 -0.236439E+02 0.268005E-01 -0.885036E-01 -0.506561E+00 0.575978E+00 -0.150664E-03 0.846132E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.325000E-01 0.192311E+01 0.129353E+01 -0.238705E+02 0.268738E-01 -0.890019E-01 -0.503384E+00 0.576774E+00 -0.152334E-03 0.846698E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.350000E-01 0.191807E+01 0.128799E+01 -0.241203E+02 0.269541E-01 -0.895505E-01 -0.499894E+00 0.577667E+00 -0.154176E-03 0.847316E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.375000E-01 0.191253E+01 0.128192E+01 -0.243946E+02 0.270416E-01 -0.901519E-01 -0.496075E+00 0.578665E+00 -0.156201E-03 0.847987E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.400000E-01 0.190647E+01 0.127529E+01 -0.246948E+02 0.271367E-01 -0.908094E-01 -0.491909E+00 0.579779E+00 -0.158420E-03 0.848713E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.425000E-01 0.189985E+01 0.126808E+01 -0.250229E+02 0.272398E-01 -0.915265E-01 -0.487377E+00 0.581021E+00 -0.160847E-03 0.849496E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.450000E-01 0.189263E+01 0.126024E+01 -0.253806E+02 0.273511E-01 -0.923071E-01 -0.482457E+00 0.582406E+00 -0.163496E-03 0.850338E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.475000E-01 0.188477E+01 0.125174E+01 -0.257702E+02 0.274712E-01 -0.931556E-01 -0.477123E+00 0.583950E+00 -0.166386E-03 0.851242E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.500000E-01 0.187622E+01 0.124252E+01 -0.261941E+02 0.276006E-01 -0.940771E-01 -0.471347E+00 0.585671E+00 -0.169535E-03 0.852210E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.525000E-01 0.186693E+01 0.123255E+01 -0.266552E+02 0.277397E-01 -0.950774E-01 -0.465097E+00 0.587591E+00 -0.172964E-03 0.853246E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.550000E-01 0.185685E+01 0.122175E+01 -0.271566E+02 0.278893E-01 -0.961628E-01 -0.458338E+00 0.589736E+00 -0.176700E-03 0.854352E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.575000E-01 0.184589E+01 0.121008E+01 -0.277020E+02 0.280500E-01 -0.973408E-01 -0.451027E+00 0.592136E+00 -0.180770E-03 0.855533E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.600000E-01 0.183399E+01 0.119744E+01 -0.282956E+02 0.282225E-01 -0.986196E-01 -0.443119E+00 0.594824E+00 -0.185207E-03 0.856793E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.625000E-01 0.182106E+01 0.118377E+01 -0.289419E+02 0.284077E-01 -0.100009E+00 -0.434561E+00 0.597842E+00 -0.190047E-03 0.858136E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.650000E-01 0.180701E+01 0.116897E+01 -0.296465E+02 0.286066E-01 -0.101519E+00 -0.425293E+00 0.601236E+00 -0.195334E-03 0.859568E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.675000E-01 0.179171E+01 0.115293E+01 -0.304156E+02 0.288202E-01 -0.103164E+00 -0.415245E+00 0.605062E+00 -0.201116E-03 0.861095E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.700000E-01 0.177506E+01 0.113552E+01 -0.312562E+02 0.290498E-01 -0.104956E+00 -0.404339E+00 0.609387E+00 -0.207449E-03 0.862723E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.725000E-01 0.175690E+01 0.111662E+01 -0.321767E+02 0.292967E-01 -0.106913E+00 -0.392483E+00 0.614289E+00 -0.214399E-03 0.864460E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.750000E-01 0.173706E+01 0.109606E+01 -0.331867E+02 0.295625E-01 -0.109054E+00 -0.379571E+00 0.619861E+00 -0.222042E-03 0.866314E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.775000E-01 0.171537E+01 0.107366E+01 -0.342973E+02 0.298490E-01 -0.111401E+00 -0.365481E+00 0.626214E+00 -0.230466E-03 0.868296E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.800000E-01 0.169160E+01 0.104921E+01 -0.355214E+02 0.301583E-01 -0.113980E+00 -0.350070E+00 0.633477E+00 -0.239775E-03 0.870414E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.825000E-01 0.166549E+01 0.102245E+01 -0.368745E+02 0.304925E-01 -0.116822E+00 -0.333173E+00 0.641808E+00 -0.250090E-03 0.872683E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.850000E-01 0.163677E+01 0.993112E+00 -0.383741E+02 0.308545E-01 -0.119961E+00 -0.314595E+00 0.651388E+00 -0.261552E-03 0.875117E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.875000E-01 0.160508E+01 0.960857E+00 -0.400413E+02 0.312472E-01 -0.123440E+00 -0.294108E+00 0.662433E+00 -0.274328E-03 0.877731E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.900000E-01 0.157005E+01 0.925304E+00 -0.419004E+02 0.316743E-01 -0.127307E+00 -0.271448E+00 0.675186E+00 -0.288612E-03 0.880545E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.925000E-01 0.153121E+01 0.886012E+00 -0.439800E+02 0.321397E-01 -0.131618E+00 -0.246304E+00 0.689914E+00 -0.304632E-03 0.883580E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.950000E-01 0.148805E+01 0.842481E+00 -0.463129E+02 0.326481E-01 -0.136439E+00 -0.218322E+00 0.706891E+00 -0.322648E-03 0.886861E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.975000E-01 0.144002E+01 0.794154E+00 -0.489363E+02 0.332049E-01 -0.141844E+00 -0.187099E+00 0.726344E+00 -0.342953E-03 0.890419E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.100000E+00 0.138649E+01 0.740445E+00 -0.518906E+02 0.338160E-01 -0.147914E+00 -0.152198E+00 0.748350E+00 -0.365862E-03 0.894288E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.102500E+00 0.132688E+01 0.680797E+00 -0.552164E+02 0.344877E-01 -0.154731E+00 -0.113180E+00 0.772603E+00 -0.391680E-03 0.898508E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.105000E+00 0.126076E+01 0.614828E+00 -0.589472E+02 0.352267E-01 -0.162364E+00 -0.696840E-01 0.797941E+00 -0.420633E-03 0.903127E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.107500E+00 0.118810E+01 0.542630E+00 -0.630920E+02 0.360380E-01 -0.170839E+00 -0.216038E-01 0.821354E+00 -0.452710E-03 0.908203E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.110000E+00 0.110994E+01 0.465415E+00 -0.675996E+02 0.369235E-01 -0.180068E+00 0.305338E-01 0.835919E+00 -0.487328E-03 0.913806E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.112500E+00 0.102952E+01 0.386850E+00 -0.722829E+02 0.378755E-01 -0.189713E+00 0.847797E-01 0.826571E+00 -0.522628E-03 0.920020E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.115000E+00 0.954939E+00 0.315814E+00 -0.766618E+02 0.388664E-01 -0.198886E+00 0.136141E+00 0.761620E+00 -0.554021E-03 0.926954E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.117500E+00 0.904260E+00 0.271967E+00 -0.796525E+02 0.398271E-01 -0.205567E+00 0.173355E+00 0.577112E+00 -0.571287E-03 0.934748E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.120000E+00 0.915637E+00 0.296398E+00 -0.790074E+02 0.406182E-01 -0.205541E+00 0.172985E+00 0.154616E+00 -0.553359E-03 0.943565E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.122500E+00 0.106459E+01 0.469141E+00 -0.705628E+02 0.410270E-01 -0.190920E+00 0.907261E-01 -0.680200E+00 -0.461508E-03 0.953478E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.125000E+00 0.148409E+01 0.926361E+00 -0.482549E+02 0.409505E-01 -0.149934E+00 -0.143907E+00 -0.201253E+01 -0.242089E-03 0.963906E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.127500E+00 0.235298E+01 0.183669E+01 -0.817938E+01 0.410178E-01 -0.740438E-01 -0.612031E+00 -0.330756E+01 0.119600E-03 0.971984E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.130000E+00 0.376825E+01 0.325672E+01 0.409956E+02 0.427405E-01 0.222792E-01 -0.138184E+01 -0.298010E+01 0.468678E-03 0.970763E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.132500E+00 0.549252E+01 0.490229E+01 0.772390E+02 0.449581E-01 0.971771E-01 -0.256721E+01 -0.473695E+00 0.557842E-03 0.953153E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.135000E+00 0.685924E+01 0.612264E+01 0.942902E+02 0.418119E-01 0.136040E+00 -0.417606E+01 0.129174E+01 0.549056E-03 0.921919E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.137500E+00 0.692484E+01 0.609249E+01 0.112820E+03 0.333165E-01 0.178828E+00 -0.515627E+01 0.897072E+00 0.853325E-03 0.889403E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.140000E+00 0.464989E+01 0.409820E+01 0.140018E+03 0.280405E-01 0.238785E+00 -0.341063E+01 0.139806E+01 0.132958E-02 0.868101E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.142500E+00 -0.124703E+00 0.442966E+00 0.151183E+03 0.292471E-01 0.259280E+00 0.909270E+00 0.406177E+01 0.138364E-02 0.867583E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.145000E+00 -0.580615E+01 -0.353641E+01 0.121642E+03 0.306263E-01 0.186289E+00 0.435952E+01 0.557294E+01 0.924735E-03 0.885645E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.147500E+00 -0.112546E+02 -0.812723E+01 0.615874E+02 0.279631E-01 0.477984E-01 0.519849E+01 0.352703E+01 0.561925E-03 0.911902E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.150000E+00 -0.159924E+02 -0.142404E+02 0.488526E+01 0.237494E-01 -0.773132E-01 0.473841E+01 -0.494469E+00 0.565492E-03 0.941580E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.152500E+00 -0.175628E+02 -0.186621E+02 -0.300383E+02 0.207367E-01 -0.149171E+00 0.381850E+01 -0.332986E+01 0.490469E-03 0.954402E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.155000E+00 -0.138774E+02 -0.175036E+02 -0.462571E+02 0.216225E-01 -0.179002E+00 0.184310E+01 -0.245029E+01 0.315208E-04 0.934881E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.157500E+00 -0.606547E+01 -0.116491E+02 -0.516757E+02 0.242595E-01 -0.187562E+00 -0.112734E+01 0.827969E+00 -0.370860E-03 0.890619E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.160000E+00 0.252745E+01 -0.377216E+01 -0.487735E+02 0.179804E-01 -0.177388E+00 -0.386257E+01 0.158511E+01 -0.309511E-03 0.817370E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.162500E+00 0.964468E+01 0.411578E+01 -0.349263E+02 0.261643E-03 -0.134818E+00 -0.622532E+01 -0.197727E+01 0.303586E-04 0.722592E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.165000E+00 0.149868E+02 0.105371E+02 -0.773068E+01 -0.176902E-01 -0.483601E-01 -0.883427E+01 -0.654482E+01 0.232952E-03 0.640589E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.167500E+00 0.186727E+02 0.150192E+02 0.282098E+02 -0.214303E-01 0.670409E-01 -0.104546E+02 -0.714261E+01 0.672674E-04 0.601462E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.170000E+00 0.203888E+02 0.178569E+02 0.608883E+02 -0.287658E-02 0.166323E+00 -0.820261E+01 -0.114797E+01 -0.199435E-03 0.612740E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.172500E+00 0.201771E+02 0.194944E+02 0.804268E+02 0.299253E-01 0.210997E+00 -0.152867E+01 0.850271E+01 -0.259711E-03 0.655518E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.175000E+00 0.191140E+02 0.201134E+02 0.824366E+02 0.535218E-01 0.189585E+00 0.571993E+01 0.147008E+02 -0.220849E-03 0.691456E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.177500E+00 0.188010E+02 0.202324E+02 0.635583E+02 0.496988E-01 0.103791E+00 0.923814E+01 0.129706E+02 -0.254889E-03 0.681601E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.180000E+00 0.199127E+02 0.208022E+02 0.291851E+02 0.259460E-01 -0.169748E-01 0.844336E+01 0.675568E+01 -0.304967E-03 0.623136E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.182500E+00 0.213604E+02 0.217881E+02 -0.397644E+01 0.685227E-03 -0.120732E+00 0.549632E+01 0.122664E+01 -0.294822E-03 0.554665E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.185000E+00 0.216095E+02 0.222667E+02 -0.231434E+02 -0.193100E-01 -0.176850E+00 0.213556E+01 -0.304447E+01 -0.212088E-03 0.514361E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.187500E+00 0.198884E+02 0.214680E+02 -0.258471E+02 -0.360744E-01 -0.183241E+00 -0.139677E+01 -0.746966E+01 -0.597173E-04 0.513905E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.190000E+00 0.163095E+02 0.188760E+02 -0.161675E+02 -0.487898E-01 -0.151429E+00 -0.524415E+01 -0.118134E+02 0.759696E-04 0.543429E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.192500E+00 0.110975E+02 0.138491E+02 -0.329233E+01 -0.477390E-01 -0.105278E+00 -0.825284E+01 -0.131222E+02 0.809076E-04 0.587453E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.195000E+00 0.257982E+01 0.565024E+01 0.290557E+01 -0.225121E-01 -0.758731E-01 -0.799496E+01 -0.889626E+01 0.341481E-04 0.666413E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.197500E+00 -0.111615E+02 -0.534269E+01 0.739590E+00 0.224413E-01 -0.784943E-01 -0.354407E+01 -0.114210E+01 0.106848E-03 0.838491E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.200000E+00 -0.260479E+02 -0.167485E+02 -0.379738E+01 0.686120E-01 -0.977800E-01 0.287638E+01 0.612209E+01 0.298218E-03 0.108831E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.202500E+00 -0.332459E+02 -0.256541E+02 -0.536473E+01 0.952061E-01 -0.104464E+00 0.718274E+01 0.978707E+01 0.493358E-03 0.129147E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.205000E+00 -0.289269E+02 -0.319457E+02 -0.411900E+01 0.936230E-01 -0.891111E-01 0.617251E+01 0.789356E+01 0.614960E-03 0.135924E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.207500E+00 -0.176374E+02 -0.342674E+02 -0.205435E+01 0.722001E-01 -0.607849E-01 0.575982E+00 0.189093E+01 0.676180E-03 0.131707E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.210000E+00 -0.639098E+01 -0.282860E+02 -0.627981E+00 0.473999E-01 -0.332398E-01 -0.519494E+01 -0.328428E+01 0.635120E-03 0.124303E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.212500E+00 0.399185E+00 -0.163891E+02 -0.912326E+00 0.318041E-01 -0.195983E-01 -0.782087E+01 -0.433326E+01 0.378842E-03 0.120753E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.215000E+00 0.255655E+01 -0.555414E+01 0.433267E+00 0.229773E-01 -0.106275E-01 -0.755315E+01 -0.263737E+01 0.147585E-04 0.119034E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.217500E+00 0.224227E+01 0.924711E+00 0.853436E+01 0.189788E-01 0.218518E-01 -0.566643E+01 0.470829E-01 -0.129884E-03 0.115107E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.220000E+00 0.166344E+01 0.415705E+01 0.228800E+02 0.280308E-01 0.878291E-01 -0.197918E+01 0.416755E+01 0.286959E-04 0.111903E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.222500E+00 0.323079E+01 0.660913E+01 0.370917E+02 0.490170E-01 0.158569E+00 0.329319E+01 0.885457E+01 0.220964E-03 0.109381E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.225000E+00 0.761344E+01 0.875967E+01 0.450531E+02 0.625746E-01 0.192233E+00 0.679825E+01 0.106759E+02 0.235372E-03 0.102394E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.227500E+00 0.128901E+02 0.104246E+02 0.461688E+02 0.497322E-01 0.177773E+00 0.530653E+01 0.763740E+01 0.138008E-03 0.874630E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.230000E+00 0.170629E+02 0.127043E+02 0.433755E+02 0.113549E-01 0.135880E+00 -0.281075E+00 0.115188E+01 0.371110E-04 0.667989E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.232500E+00 0.189088E+02 0.155659E+02 0.374240E+02 -0.317430E-01 0.851866E-01 -0.649127E+01 -0.534003E+01 -0.347734E-04 0.488771E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.235000E+00 0.183862E+02 0.178115E+02 0.292276E+02 -0.574579E-01 0.440866E-01 -0.967651E+01 -0.822924E+01 -0.818974E-04 0.397747E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.237500E+00 0.167167E+02 0.187204E+02 0.224108E+02 -0.608887E-01 0.324878E-01 -0.829266E+01 -0.699338E+01 -0.121025E-03 0.389608E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.240000E+00 0.152199E+02 0.184219E+02 0.207948E+02 -0.519550E-01 0.563963E-01 -0.430147E+01 -0.406153E+01 -0.111051E-03 0.437832E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.242500E+00 0.135058E+02 0.171827E+02 0.229049E+02 -0.410816E-01 0.917224E-01 -0.863228E+00 -0.143639E+01 -0.553027E-04 0.525525E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.245000E+00 0.941471E+01 0.146183E+02 0.229651E+02 -0.284566E-01 0.990272E-01 0.120244E+01 0.755984E+00 0.185163E-04 0.654968E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.247500E+00 0.251871E+01 0.102640E+02 0.180585E+02 -0.564152E-02 0.621464E-01 0.364868E+01 0.334483E+01 0.691621E-04 0.834254E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.250000E+00 -0.486872E+01 0.479228E+01 0.958968E+01 0.271424E-01 -0.508575E-02 0.690422E+01 0.618316E+01 0.953704E-04 0.103318E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.252500E+00 -0.106825E+02 -0.411198E+00 -0.155214E+00 0.521361E-01 -0.797456E-01 0.823836E+01 0.749024E+01 0.157068E-03 0.118356E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.255000E+00 -0.129597E+02 -0.445439E+01 -0.939453E+01 0.556747E-01 -0.144822E+00 0.586406E+01 0.626969E+01 0.244500E-03 0.122050E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.257500E+00 -0.974126E+01 -0.745765E+01 -0.151513E+02 0.436875E-01 -0.180584E+00 0.100207E+01 0.358022E+01 0.320681E-03 0.110395E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.260000E+00 -0.236737E+01 -0.889804E+01 -0.144707E+02 0.259291E-01 -0.171867E+00 -0.431949E+01 0.591034E+00 0.351085E-03 0.881639E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.262500E+00 0.549482E+01 -0.710244E+01 -0.810927E+01 0.360824E-02 -0.127399E+00 -0.815278E+01 -0.222062E+01 0.233063E-03 0.658200E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.265000E+00 0.106219E+02 -0.367392E+01 -0.163558E+01 -0.194104E-01 -0.800084E-01 -0.899253E+01 -0.422045E+01 -0.532116E-04 0.503963E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.267500E+00 0.108109E+02 -0.260453E+01 -0.345025E+00 -0.331102E-01 -0.607906E-01 -0.717119E+01 -0.482288E+01 -0.248414E-03 0.472653E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.270000E+00 0.665675E+01 -0.404555E+01 -0.298915E+01 -0.331829E-01 -0.665056E-01 -0.395779E+01 -0.410473E+01 -0.202519E-03 0.582030E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.272500E+00 0.268437E+01 -0.471271E+01 -0.469027E+01 -0.255747E-01 -0.686357E-01 -0.241416E+00 -0.262175E+01 -0.663330E-04 0.742511E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.275000E+00 0.273631E+01 -0.287931E+01 -0.432634E+01 -0.159545E-01 -0.584070E-01 0.306540E+01 -0.878812E+00 -0.171740E-04 0.827461E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.277500E+00 0.501335E+01 0.277942E-01 -0.502772E+01 -0.336048E-02 -0.569846E-01 0.558035E+01 0.694376E+00 -0.528512E-04 0.834617E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.280000E+00 0.609356E+01 0.256858E+01 -0.866152E+01 0.110130E-01 -0.774334E-01 0.716387E+01 0.167458E+01 -0.938752E-04 0.858940E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.282500E+00 0.621621E+01 0.403068E+01 -0.132277E+02 0.221247E-01 -0.107198E+00 0.674091E+01 0.170176E+01 -0.123062E-03 0.927399E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.285000E+00 0.673060E+01 0.455228E+01 -0.149596E+02 0.282613E-01 -0.120459E+00 0.398647E+01 0.112173E+01 -0.110463E-03 0.965297E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.287500E+00 0.771872E+01 0.600499E+01 -0.114414E+02 0.276324E-01 -0.966973E-01 0.448464E+00 0.926126E+00 -0.222030E-04 0.885808E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.290000E+00 0.874151E+01 0.897303E+01 -0.376557E+01 0.192311E-01 -0.408949E-01 -0.228382E+01 0.142996E+01 0.110607E-03 0.714999E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.292500E+00 0.839455E+01 0.110617E+02 0.452768E+01 0.105420E-01 0.180554E-01 -0.458155E+01 0.206830E+01 0.207368E-03 0.592769E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.295000E+00 0.500157E+01 0.100333E+02 0.120336E+02 0.115584E-01 0.632429E-01 -0.741526E+01 0.253016E+01 0.228780E-03 0.647029E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.297500E+00 -0.111276E+01 0.606740E+01 0.194749E+02 0.234376E-01 0.986859E-01 -0.966689E+01 0.319788E+01 0.154531E-03 0.877791E-01 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.595000E+01 0.300000E+00 -0.723611E+01 0.169826E+01 0.262844E+02 0.349165E-01 0.126636E+00 -0.938219E+01 0.381351E+01 0.353265E-04 0.115376E+00 - - diff --git a/examples/example24/reference1/Te-gyrotropic-tildeD.dat b/examples/example24/reference1/Te-gyrotropic-tildeD.dat index 093eec9bd..0c62e9bd7 100644 --- a/examples/example24/reference1/Te-gyrotropic-tildeD.dat +++ b/examples/example24/reference1/Te-gyrotropic-tildeD.dat @@ -1,5 +1,5 @@ #the tildeD tensor -- Eq. 12 of TAS17 - # in units of [ dimensionless ] + # in units of [ dimensionless ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.000000E+00 0.170829E-01 0.165894E-01 -0.129617E-01 0.132045E-03 0.555997E-04 0.195439E-04 -0.201103E-03 0.563371E-04 -0.276056E-04 @@ -123,8 +123,8 @@ 0.619500E+01 0.000000E+00 -0.163800E-02 -0.154702E-02 0.316836E-02 0.296497E-04 0.195815E-04 -0.147609E-03 0.323456E-03 0.195395E-04 -0.587119E-05 0.619750E+01 0.000000E+00 -0.163224E-02 -0.153967E-02 0.315478E-02 0.301093E-04 0.199729E-04 -0.151920E-03 0.330751E-03 0.199314E-04 -0.599488E-05 0.620000E+01 0.000000E+00 -0.162664E-02 -0.153255E-02 0.314153E-02 0.305698E-04 0.203697E-04 -0.156354E-03 0.338178E-03 0.203285E-04 -0.612130E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.250000E-02 0.171900E-01 0.168461E-01 -0.128854E-01 0.125162E-03 0.571548E-04 -0.164619E-04 -0.181106E-03 0.576335E-04 -0.260175E-04 @@ -248,8 +248,8 @@ 0.619500E+01 0.250000E-02 -0.163808E-02 -0.154710E-02 0.316870E-02 0.296510E-04 0.195830E-04 -0.147621E-03 0.323486E-03 0.195410E-04 -0.587151E-05 0.619750E+01 0.250000E-02 -0.163232E-02 -0.153975E-02 0.315511E-02 0.301106E-04 0.199744E-04 -0.151932E-03 0.330780E-03 0.199328E-04 -0.599520E-05 0.620000E+01 0.250000E-02 -0.162671E-02 -0.153262E-02 0.314186E-02 0.305710E-04 0.203711E-04 -0.156366E-03 0.338208E-03 0.203300E-04 -0.612163E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.500000E-02 0.174671E-01 0.174272E-01 -0.126286E-01 0.110936E-03 0.603791E-04 -0.924406E-04 -0.139553E-03 0.603298E-04 -0.227649E-04 @@ -373,8 +373,8 @@ 0.619500E+01 0.500000E-02 -0.163832E-02 -0.154733E-02 0.316973E-02 0.296549E-04 0.195874E-04 -0.147656E-03 0.323573E-03 0.195454E-04 -0.587249E-05 0.619750E+01 0.500000E-02 -0.163255E-02 -0.153997E-02 0.315611E-02 0.301144E-04 0.199788E-04 -0.151967E-03 0.330868E-03 0.199372E-04 -0.599618E-05 0.620000E+01 0.500000E-02 -0.162694E-02 -0.153284E-02 0.314283E-02 0.305748E-04 0.203755E-04 -0.156402E-03 0.338295E-03 0.203343E-04 -0.612261E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.750000E-02 0.178411E-01 0.180448E-01 -0.121359E-01 0.990427E-04 0.631456E-04 -0.161044E-03 -0.103763E-03 0.626613E-04 -0.199946E-04 @@ -498,8 +498,8 @@ 0.619500E+01 0.750000E-02 -0.163872E-02 -0.154771E-02 0.317145E-02 0.296613E-04 0.195947E-04 -0.147715E-03 0.323719E-03 0.195527E-04 -0.587412E-05 0.619750E+01 0.750000E-02 -0.163294E-02 -0.154034E-02 0.315779E-02 0.301208E-04 0.199860E-04 -0.152026E-03 0.331014E-03 0.199445E-04 -0.599781E-05 0.620000E+01 0.750000E-02 -0.162732E-02 -0.153320E-02 0.314446E-02 0.305812E-04 0.203827E-04 -0.156461E-03 0.338442E-03 0.203415E-04 -0.612424E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.100000E-01 0.182507E-01 0.185828E-01 -0.114025E-01 0.924501E-04 0.648301E-04 -0.207316E-03 -0.828614E-04 0.640740E-04 -0.183141E-04 @@ -623,8 +623,8 @@ 0.619500E+01 0.100000E-01 -0.163928E-02 -0.154824E-02 0.317385E-02 0.296702E-04 0.196050E-04 -0.147797E-03 0.323924E-03 0.195629E-04 -0.587640E-05 0.619750E+01 0.100000E-01 -0.163349E-02 -0.154086E-02 0.316013E-02 0.301297E-04 0.199963E-04 -0.152109E-03 0.331219E-03 0.199547E-04 -0.600009E-05 0.620000E+01 0.100000E-01 -0.162786E-02 -0.153371E-02 0.314674E-02 0.305901E-04 0.203929E-04 -0.156545E-03 0.338647E-03 0.203517E-04 -0.612653E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.125000E-01 0.186388E-01 0.190330E-01 -0.105157E-01 0.895177E-04 0.657209E-04 -0.237876E-03 -0.739378E-04 0.647572E-04 -0.174813E-04 @@ -748,8 +748,8 @@ 0.619500E+01 0.125000E-01 -0.164000E-02 -0.154893E-02 0.317695E-02 0.296818E-04 0.196182E-04 -0.147903E-03 0.324188E-03 0.195761E-04 -0.587934E-05 0.619750E+01 0.125000E-01 -0.163420E-02 -0.154154E-02 0.316314E-02 0.301412E-04 0.200094E-04 -0.152216E-03 0.331483E-03 0.199678E-04 -0.600303E-05 0.620000E+01 0.125000E-01 -0.162855E-02 -0.153436E-02 0.314968E-02 0.306015E-04 0.204059E-04 -0.156652E-03 0.338911E-03 0.203647E-04 -0.612947E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.150000E-01 0.189632E-01 0.193924E-01 -0.958370E-02 0.884979E-04 0.661218E-04 -0.263087E-03 -0.730157E-04 0.650310E-04 -0.171949E-04 @@ -873,8 +873,8 @@ 0.619500E+01 0.150000E-01 -0.164088E-02 -0.154978E-02 0.318074E-02 0.296959E-04 0.196344E-04 -0.148032E-03 0.324511E-03 0.195923E-04 -0.588293E-05 0.619750E+01 0.150000E-01 -0.163506E-02 -0.154236E-02 0.316683E-02 0.301553E-04 0.200255E-04 -0.152346E-03 0.331807E-03 0.199838E-04 -0.600663E-05 0.620000E+01 0.150000E-01 -0.162939E-02 -0.153516E-02 0.315328E-02 0.306155E-04 0.204219E-04 -0.156783E-03 0.339235E-03 0.203807E-04 -0.613308E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.175000E-01 0.191820E-01 0.196338E-01 -0.866297E-02 0.886785E-04 0.662324E-04 -0.289208E-03 -0.781762E-04 0.651714E-04 -0.171781E-04 @@ -998,8 +998,8 @@ 0.619500E+01 0.175000E-01 -0.164193E-02 -0.155078E-02 0.318522E-02 0.297126E-04 0.196536E-04 -0.148186E-03 0.324893E-03 0.196114E-04 -0.588718E-05 0.619750E+01 0.175000E-01 -0.163608E-02 -0.154333E-02 0.317121E-02 0.301719E-04 0.200445E-04 -0.152501E-03 0.332189E-03 0.200028E-04 -0.601089E-05 0.620000E+01 0.175000E-01 -0.163039E-02 -0.153611E-02 0.315754E-02 0.306321E-04 0.204409E-04 -0.156939E-03 0.339618E-03 0.203996E-04 -0.613734E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.200000E-01 0.192582E-01 0.197385E-01 -0.777438E-02 0.895477E-04 0.662380E-04 -0.317529E-03 -0.857763E-04 0.652481E-04 -0.172104E-04 @@ -1123,8 +1123,8 @@ 0.619500E+01 0.200000E-01 -0.164314E-02 -0.155193E-02 0.319041E-02 0.297319E-04 0.196757E-04 -0.148363E-03 0.325335E-03 0.196335E-04 -0.589210E-05 0.619750E+01 0.200000E-01 -0.163726E-02 -0.154446E-02 0.317626E-02 0.301911E-04 0.200666E-04 -0.152679E-03 0.332632E-03 0.200248E-04 -0.601582E-05 0.620000E+01 0.200000E-01 -0.163154E-02 -0.153721E-02 0.316246E-02 0.306512E-04 0.204628E-04 -0.157119E-03 0.340061E-03 0.204214E-04 -0.614227E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.225000E-01 0.191999E-01 0.197263E-01 -0.694331E-02 0.903747E-04 0.662790E-04 -0.347422E-03 -0.932937E-04 0.652577E-04 -0.172581E-04 @@ -1248,8 +1248,8 @@ 0.619500E+01 0.225000E-01 -0.164451E-02 -0.155324E-02 0.319631E-02 0.297539E-04 0.197009E-04 -0.148565E-03 0.325838E-03 0.196586E-04 -0.589769E-05 0.619750E+01 0.225000E-01 -0.163860E-02 -0.154573E-02 0.318201E-02 0.302130E-04 0.200916E-04 -0.152882E-03 0.333134E-03 0.200498E-04 -0.602141E-05 0.620000E+01 0.225000E-01 -0.163285E-02 -0.153845E-02 0.316806E-02 0.306729E-04 0.204877E-04 -0.157323E-03 0.340564E-03 0.204462E-04 -0.614787E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.250000E-01 0.190374E-01 0.196178E-01 -0.618850E-02 0.908606E-04 0.663569E-04 -0.380278E-03 -0.102212E-03 0.652281E-04 -0.174025E-04 @@ -1373,8 +1373,8 @@ 0.619500E+01 0.250000E-01 -0.164604E-02 -0.155471E-02 0.320293E-02 0.297785E-04 0.197291E-04 -0.148791E-03 0.326401E-03 0.196868E-04 -0.590394E-05 0.619750E+01 0.250000E-01 -0.164010E-02 -0.154716E-02 0.318845E-02 0.302374E-04 0.201197E-04 -0.153110E-03 0.333698E-03 0.200777E-04 -0.602767E-05 0.620000E+01 0.250000E-01 -0.163431E-02 -0.153985E-02 0.317433E-02 0.306973E-04 0.205156E-04 -0.157553E-03 0.341128E-03 0.204740E-04 -0.615414E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.275000E-01 0.187731E-01 0.194060E-01 -0.550785E-02 0.913319E-04 0.663827E-04 -0.418156E-03 -0.113140E-03 0.652269E-04 -0.176147E-04 @@ -1498,8 +1498,8 @@ 0.619500E+01 0.275000E-01 -0.164775E-02 -0.155633E-02 0.321026E-02 0.298057E-04 0.197604E-04 -0.149041E-03 0.327026E-03 0.197180E-04 -0.591088E-05 0.619750E+01 0.275000E-01 -0.164176E-02 -0.154875E-02 0.319559E-02 0.302645E-04 0.201508E-04 -0.153362E-03 0.334323E-03 0.201088E-04 -0.603461E-05 0.620000E+01 0.275000E-01 -0.163593E-02 -0.154139E-02 0.318129E-02 0.307242E-04 0.205465E-04 -0.157807E-03 0.341753E-03 0.205049E-04 -0.616109E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.300000E-01 0.184017E-01 0.190961E-01 -0.490045E-02 0.920229E-04 0.663484E-04 -0.459267E-03 -0.123199E-03 0.652989E-04 -0.177490E-04 @@ -1623,8 +1623,8 @@ 0.619500E+01 0.300000E-01 -0.164962E-02 -0.155812E-02 0.321832E-02 0.298356E-04 0.197948E-04 -0.149317E-03 0.327712E-03 0.197523E-04 -0.591849E-05 0.619750E+01 0.300000E-01 -0.164359E-02 -0.155049E-02 0.320344E-02 0.302943E-04 0.201849E-04 -0.153640E-03 0.335010E-03 0.201429E-04 -0.604224E-05 0.620000E+01 0.300000E-01 -0.163772E-02 -0.154309E-02 0.318893E-02 0.307538E-04 0.205804E-04 -0.158086E-03 0.342440E-03 0.205388E-04 -0.616873E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.325000E-01 0.179438E-01 0.187194E-01 -0.436128E-02 0.926860E-04 0.663675E-04 -0.499848E-03 -0.131713E-03 0.653536E-04 -0.177778E-04 @@ -1748,8 +1748,8 @@ 0.619500E+01 0.325000E-01 -0.165165E-02 -0.156006E-02 0.322712E-02 0.298682E-04 0.198324E-04 -0.149617E-03 0.328461E-03 0.197897E-04 -0.592680E-05 0.619750E+01 0.325000E-01 -0.164558E-02 -0.155238E-02 0.321201E-02 0.303267E-04 0.202222E-04 -0.153942E-03 0.335759E-03 0.201801E-04 -0.605055E-05 0.620000E+01 0.325000E-01 -0.163966E-02 -0.154494E-02 0.319728E-02 0.307861E-04 0.206175E-04 -0.158390E-03 0.343190E-03 0.205758E-04 -0.617705E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.350000E-01 0.174353E-01 0.183026E-01 -0.387128E-02 0.930248E-04 0.664793E-04 -0.540024E-03 -0.140312E-03 0.653459E-04 -0.178577E-04 @@ -1873,8 +1873,8 @@ 0.619500E+01 0.350000E-01 -0.165386E-02 -0.156217E-02 0.323667E-02 0.299035E-04 0.198731E-04 -0.149943E-03 0.329274E-03 0.198303E-04 -0.593580E-05 0.619750E+01 0.350000E-01 -0.164773E-02 -0.155444E-02 0.322130E-02 0.303619E-04 0.202627E-04 -0.154270E-03 0.336572E-03 0.202204E-04 -0.605956E-05 0.620000E+01 0.350000E-01 -0.164176E-02 -0.154694E-02 0.320633E-02 0.308211E-04 0.206577E-04 -0.158721E-03 0.344002E-03 0.206158E-04 -0.618607E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.375000E-01 0.169026E-01 0.178593E-01 -0.342435E-02 0.931588E-04 0.665775E-04 -0.582420E-03 -0.148174E-03 0.653476E-04 -0.180592E-04 @@ -1998,8 +1998,8 @@ 0.619500E+01 0.375000E-01 -0.165624E-02 -0.156445E-02 0.324698E-02 0.299416E-04 0.199170E-04 -0.150295E-03 0.330150E-03 0.198741E-04 -0.594550E-05 0.619750E+01 0.375000E-01 -0.165005E-02 -0.155665E-02 0.323133E-02 0.303997E-04 0.203063E-04 -0.154624E-03 0.337448E-03 0.202639E-04 -0.606927E-05 0.620000E+01 0.375000E-01 -0.164403E-02 -0.154910E-02 0.321609E-02 0.308588E-04 0.207011E-04 -0.159077E-03 0.344879E-03 0.206591E-04 -0.619579E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.400000E-01 0.163456E-01 0.173950E-01 -0.302054E-02 0.933696E-04 0.665853E-04 -0.626628E-03 -0.154233E-03 0.653986E-04 -0.182537E-04 @@ -2123,8 +2123,8 @@ 0.619500E+01 0.400000E-01 -0.165880E-02 -0.156688E-02 0.325805E-02 0.299824E-04 0.199641E-04 -0.150673E-03 0.331092E-03 0.199212E-04 -0.595592E-05 0.619750E+01 0.400000E-01 -0.165254E-02 -0.155903E-02 0.324211E-02 0.304403E-04 0.203532E-04 -0.155004E-03 0.338390E-03 0.203107E-04 -0.607969E-05 0.620000E+01 0.400000E-01 -0.164646E-02 -0.155141E-02 0.322658E-02 0.308992E-04 0.207476E-04 -0.159460E-03 0.345821E-03 0.207055E-04 -0.620622E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.425000E-01 0.157620E-01 0.169147E-01 -0.264824E-02 0.936328E-04 0.665691E-04 -0.668607E-03 -0.158418E-03 0.654826E-04 -0.183225E-04 @@ -2248,8 +2248,8 @@ 0.619500E+01 0.425000E-01 -0.166152E-02 -0.156949E-02 0.326990E-02 0.300260E-04 0.200146E-04 -0.151077E-03 0.332100E-03 0.199715E-04 -0.596705E-05 0.619750E+01 0.425000E-01 -0.165521E-02 -0.156156E-02 0.325364E-02 0.304838E-04 0.204033E-04 -0.155411E-03 0.339398E-03 0.203607E-04 -0.609084E-05 0.620000E+01 0.425000E-01 -0.164906E-02 -0.155388E-02 0.323781E-02 0.309424E-04 0.207974E-04 -0.159869E-03 0.346829E-03 0.207552E-04 -0.621737E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.450000E-01 0.151733E-01 0.164311E-01 -0.229945E-02 0.937424E-04 0.666287E-04 -0.706117E-03 -0.159673E-03 0.655308E-04 -0.183574E-04 @@ -2373,8 +2373,8 @@ 0.619500E+01 0.450000E-01 -0.166443E-02 -0.157226E-02 0.328254E-02 0.300725E-04 0.200684E-04 -0.151508E-03 0.333175E-03 0.200252E-04 -0.597892E-05 0.619750E+01 0.450000E-01 -0.165804E-02 -0.156427E-02 0.326594E-02 0.305300E-04 0.204568E-04 -0.155845E-03 0.340473E-03 0.204140E-04 -0.610271E-05 0.620000E+01 0.450000E-01 -0.165183E-02 -0.155652E-02 0.324978E-02 0.309883E-04 0.208505E-04 -0.160305E-03 0.347904E-03 0.208082E-04 -0.622925E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.475000E-01 0.145990E-01 0.159552E-01 -0.197265E-02 0.936628E-04 0.667418E-04 -0.741770E-03 -0.158797E-03 0.655295E-04 -0.184946E-04 @@ -2498,8 +2498,8 @@ 0.619500E+01 0.475000E-01 -0.166752E-02 -0.157521E-02 0.329600E-02 0.301218E-04 0.201257E-04 -0.151967E-03 0.334318E-03 0.200823E-04 -0.599152E-05 0.619750E+01 0.475000E-01 -0.166105E-02 -0.156714E-02 0.327903E-02 0.305791E-04 0.205136E-04 -0.156306E-03 0.341615E-03 0.204707E-04 -0.611531E-05 0.620000E+01 0.475000E-01 -0.165477E-02 -0.155931E-02 0.326252E-02 0.310372E-04 0.209070E-04 -0.160769E-03 0.349046E-03 0.208645E-04 -0.624187E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.500000E-01 0.140359E-01 0.154878E-01 -0.166624E-02 0.935380E-04 0.668060E-04 -0.777810E-03 -0.156587E-03 0.655504E-04 -0.187045E-04 @@ -2623,8 +2623,8 @@ 0.619500E+01 0.500000E-01 -0.167078E-02 -0.157833E-02 0.331027E-02 0.301741E-04 0.201864E-04 -0.152453E-03 0.335531E-03 0.201428E-04 -0.600487E-05 0.619750E+01 0.500000E-01 -0.166424E-02 -0.157017E-02 0.329291E-02 0.306310E-04 0.205739E-04 -0.156795E-03 0.342827E-03 0.205308E-04 -0.612867E-05 0.620000E+01 0.500000E-01 -0.165788E-02 -0.156227E-02 0.327603E-02 0.310888E-04 0.209668E-04 -0.161261E-03 0.350258E-03 0.209242E-04 -0.625523E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.525000E-01 0.134793E-01 0.150253E-01 -0.138189E-02 0.935020E-04 0.668056E-04 -0.811843E-03 -0.150497E-03 0.656162E-04 -0.188558E-04 @@ -2748,8 +2748,8 @@ 0.619500E+01 0.525000E-01 -0.167423E-02 -0.158163E-02 0.332538E-02 0.302293E-04 0.202506E-04 -0.152968E-03 0.336814E-03 0.202069E-04 -0.601898E-05 0.619750E+01 0.525000E-01 -0.166761E-02 -0.157338E-02 0.330761E-02 0.306859E-04 0.206376E-04 -0.157312E-03 0.344110E-03 0.205944E-04 -0.614279E-05 0.620000E+01 0.525000E-01 -0.166117E-02 -0.156540E-02 0.329032E-02 0.311434E-04 0.210301E-04 -0.161782E-03 0.351540E-03 0.209874E-04 -0.626935E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.550000E-01 0.129331E-01 0.145680E-01 -0.112078E-02 0.935015E-04 0.668209E-04 -0.841224E-03 -0.141257E-03 0.656961E-04 -0.189280E-04 @@ -2873,8 +2873,8 @@ 0.619500E+01 0.550000E-01 -0.167787E-02 -0.158510E-02 0.334134E-02 0.302875E-04 0.203185E-04 -0.153511E-03 0.338170E-03 0.202746E-04 -0.603387E-05 0.619750E+01 0.550000E-01 -0.167116E-02 -0.157677E-02 0.332313E-02 0.307438E-04 0.207050E-04 -0.157859E-03 0.345464E-03 0.206616E-04 -0.615768E-05 0.620000E+01 0.550000E-01 -0.166463E-02 -0.156870E-02 0.330542E-02 0.312010E-04 0.210970E-04 -0.162331E-03 0.352893E-03 0.210541E-04 -0.628425E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.575000E-01 0.124027E-01 0.141185E-01 -0.879265E-03 0.934110E-04 0.668974E-04 -0.866192E-03 -0.130774E-03 0.657513E-04 -0.190166E-04 @@ -2998,8 +2998,8 @@ 0.619500E+01 0.575000E-01 -0.168170E-02 -0.158876E-02 0.335818E-02 0.303488E-04 0.203900E-04 -0.154084E-03 0.339599E-03 0.203459E-04 -0.604954E-05 0.619750E+01 0.575000E-01 -0.167489E-02 -0.158033E-02 0.333950E-02 0.308047E-04 0.207759E-04 -0.158435E-03 0.346892E-03 0.207324E-04 -0.617335E-05 0.620000E+01 0.575000E-01 -0.166827E-02 -0.157216E-02 0.332134E-02 0.312615E-04 0.211674E-04 -0.162910E-03 0.354320E-03 0.211243E-04 -0.629992E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.600000E-01 0.118909E-01 0.136784E-01 -0.656171E-03 0.932181E-04 0.669902E-04 -0.888801E-03 -0.117262E-03 0.657822E-04 -0.191791E-04 @@ -3123,8 +3123,8 @@ 0.619500E+01 0.600000E-01 -0.168573E-02 -0.159260E-02 0.337590E-02 0.304131E-04 0.204652E-04 -0.154687E-03 0.341103E-03 0.204210E-04 -0.606602E-05 0.619750E+01 0.600000E-01 -0.167882E-02 -0.158407E-02 0.335673E-02 0.308687E-04 0.208506E-04 -0.159041E-03 0.348394E-03 0.208069E-04 -0.618982E-05 0.620000E+01 0.600000E-01 -0.167210E-02 -0.157581E-02 0.333810E-02 0.313251E-04 0.212415E-04 -0.163520E-03 0.355821E-03 0.211982E-04 -0.631640E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.625000E-01 0.113945E-01 0.132486E-01 -0.454682E-03 0.930304E-04 0.670550E-04 -0.910737E-03 -0.101420E-03 0.658339E-04 -0.193615E-04 @@ -3248,8 +3248,8 @@ 0.619500E+01 0.625000E-01 -0.168995E-02 -0.159663E-02 0.339454E-02 0.304806E-04 0.205443E-04 -0.155321E-03 0.342684E-03 0.204998E-04 -0.608330E-05 0.619750E+01 0.625000E-01 -0.168293E-02 -0.158799E-02 0.337484E-02 0.309357E-04 0.209290E-04 -0.159678E-03 0.349973E-03 0.208851E-04 -0.620710E-05 0.620000E+01 0.625000E-01 -0.167612E-02 -0.157962E-02 0.335571E-02 0.313918E-04 0.213194E-04 -0.164160E-03 0.357398E-03 0.212759E-04 -0.633368E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.650000E-01 0.109084E-01 0.128243E-01 -0.274924E-03 0.929067E-04 0.671003E-04 -0.930095E-03 -0.837188E-04 0.659181E-04 -0.195002E-04 @@ -3373,8 +3373,8 @@ 0.619500E+01 0.650000E-01 -0.169436E-02 -0.160084E-02 0.341412E-02 0.305513E-04 0.206273E-04 -0.155986E-03 0.344343E-03 0.205826E-04 -0.610142E-05 0.619750E+01 0.650000E-01 -0.168724E-02 -0.159210E-02 0.339386E-02 0.310060E-04 0.210114E-04 -0.160346E-03 0.351630E-03 0.209672E-04 -0.622522E-05 0.620000E+01 0.650000E-01 -0.168032E-02 -0.158362E-02 0.337419E-02 0.314616E-04 0.214010E-04 -0.164831E-03 0.359053E-03 0.213574E-04 -0.635179E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.675000E-01 0.104355E-01 0.124043E-01 -0.116377E-03 0.927797E-04 0.671477E-04 -0.944965E-03 -0.631575E-04 0.660139E-04 -0.196029E-04 @@ -3498,8 +3498,8 @@ 0.619500E+01 0.675000E-01 -0.169899E-02 -0.160526E-02 0.343465E-02 0.306252E-04 0.207143E-04 -0.156684E-03 0.346083E-03 0.206694E-04 -0.612039E-05 0.619750E+01 0.675000E-01 -0.169175E-02 -0.159639E-02 0.341381E-02 0.310794E-04 0.210976E-04 -0.161046E-03 0.353367E-03 0.210533E-04 -0.624417E-05 0.620000E+01 0.675000E-01 -0.168472E-02 -0.158780E-02 0.339358E-02 0.315346E-04 0.214866E-04 -0.165535E-03 0.360787E-03 0.214427E-04 -0.637074E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.700000E-01 0.997779E-02 0.119925E-01 0.209083E-04 0.926050E-04 0.672295E-04 -0.957458E-03 -0.418811E-04 0.660967E-04 -0.197175E-04 @@ -3623,8 +3623,8 @@ 0.619500E+01 0.700000E-01 -0.170382E-02 -0.160987E-02 0.345616E-02 0.307024E-04 0.208054E-04 -0.157414E-03 0.347906E-03 0.207603E-04 -0.614022E-05 0.619750E+01 0.700000E-01 -0.169646E-02 -0.160088E-02 0.343470E-02 0.311562E-04 0.211880E-04 -0.161780E-03 0.355186E-03 0.211434E-04 -0.626399E-05 0.620000E+01 0.700000E-01 -0.168931E-02 -0.159217E-02 0.341388E-02 0.316108E-04 0.215762E-04 -0.166272E-03 0.362603E-03 0.215321E-04 -0.639054E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.725000E-01 0.953396E-02 0.115885E-01 0.139762E-03 0.924083E-04 0.673395E-04 -0.968594E-03 -0.196879E-04 0.661715E-04 -0.198617E-04 @@ -3748,8 +3748,8 @@ 0.619500E+01 0.725000E-01 -0.170886E-02 -0.161468E-02 0.347868E-02 0.307831E-04 0.209007E-04 -0.158178E-03 0.349813E-03 0.208554E-04 -0.616093E-05 0.619750E+01 0.725000E-01 -0.170138E-02 -0.160556E-02 0.345657E-02 0.312363E-04 0.212824E-04 -0.162547E-03 0.357089E-03 0.212376E-04 -0.628468E-05 0.620000E+01 0.725000E-01 -0.169410E-02 -0.159673E-02 0.343512E-02 0.316904E-04 0.216698E-04 -0.167042E-03 0.364502E-03 0.216255E-04 -0.641123E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.750000E-01 0.910340E-02 0.111921E-01 0.239764E-03 0.922065E-04 0.674259E-04 -0.978140E-03 0.480362E-05 0.662594E-04 -0.200221E-04 @@ -3873,8 +3873,8 @@ 0.619500E+01 0.750000E-01 -0.171412E-02 -0.161970E-02 0.350224E-02 0.308672E-04 0.210004E-04 -0.158977E-03 0.351806E-03 0.209547E-04 -0.618255E-05 0.619750E+01 0.750000E-01 -0.170650E-02 -0.161044E-02 0.347944E-02 0.313198E-04 0.213812E-04 -0.163349E-03 0.359078E-03 0.213361E-04 -0.630628E-05 0.620000E+01 0.750000E-01 -0.169910E-02 -0.160148E-02 0.345732E-02 0.317733E-04 0.217677E-04 -0.167847E-03 0.366486E-03 0.217231E-04 -0.643280E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.775000E-01 0.868339E-02 0.108032E-01 0.318225E-03 0.920289E-04 0.675008E-04 -0.986912E-03 0.301204E-04 0.663650E-04 -0.201634E-04 @@ -3998,8 +3998,8 @@ 0.619500E+01 0.775000E-01 -0.171960E-02 -0.162493E-02 0.352686E-02 0.309548E-04 0.211044E-04 -0.159812E-03 0.353889E-03 0.210585E-04 -0.620509E-05 0.619750E+01 0.775000E-01 -0.171184E-02 -0.161553E-02 0.350333E-02 0.314068E-04 0.214843E-04 -0.164186E-03 0.361155E-03 0.214390E-04 -0.632879E-05 0.620000E+01 0.775000E-01 -0.170430E-02 -0.160643E-02 0.348052E-02 0.318597E-04 0.218698E-04 -0.168688E-03 0.368559E-03 0.218250E-04 -0.645529E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.800000E-01 0.827384E-02 0.104189E-01 0.377074E-03 0.918893E-04 0.676044E-04 -0.993696E-03 0.560136E-04 0.664844E-04 -0.202799E-04 @@ -4123,8 +4123,8 @@ 0.619500E+01 0.800000E-01 -0.172531E-02 -0.163038E-02 0.355258E-02 0.310460E-04 0.212131E-04 -0.160683E-03 0.356064E-03 0.211669E-04 -0.622857E-05 0.619750E+01 0.800000E-01 -0.171740E-02 -0.162083E-02 0.352828E-02 0.314973E-04 0.215918E-04 -0.165060E-03 0.363324E-03 0.215463E-04 -0.635224E-05 0.620000E+01 0.800000E-01 -0.170972E-02 -0.161159E-02 0.350474E-02 0.319497E-04 0.219764E-04 -0.169565E-03 0.370721E-03 0.219313E-04 -0.647872E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.825000E-01 0.787857E-02 0.100417E-01 0.417512E-03 0.917411E-04 0.677171E-04 -0.997369E-03 0.831680E-04 0.666056E-04 -0.204086E-04 @@ -4248,8 +4248,8 @@ 0.619500E+01 0.825000E-01 -0.173124E-02 -0.163604E-02 0.357942E-02 0.311409E-04 0.213264E-04 -0.161592E-03 0.358333E-03 0.212799E-04 -0.625303E-05 0.619750E+01 0.825000E-01 -0.172318E-02 -0.162634E-02 0.355432E-02 0.315915E-04 0.217040E-04 -0.165972E-03 0.365586E-03 0.216582E-04 -0.637666E-05 0.620000E+01 0.825000E-01 -0.171536E-02 -0.161695E-02 0.353001E-02 0.320432E-04 0.220875E-04 -0.170479E-03 0.372977E-03 0.220422E-04 -0.650310E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.850000E-01 0.749595E-02 0.967403E-02 0.438793E-03 0.915606E-04 0.678388E-04 -0.100016E-02 0.110865E-03 0.667194E-04 -0.205567E-04 @@ -4373,8 +4373,8 @@ 0.619500E+01 0.850000E-01 -0.173741E-02 -0.164193E-02 0.360743E-02 0.312395E-04 0.214445E-04 -0.162540E-03 0.360699E-03 0.213977E-04 -0.627847E-05 0.619750E+01 0.850000E-01 -0.172920E-02 -0.163207E-02 0.358148E-02 0.316895E-04 0.218210E-04 -0.166922E-03 0.367944E-03 0.217748E-04 -0.640206E-05 0.620000E+01 0.850000E-01 -0.172122E-02 -0.162252E-02 0.355636E-02 0.321404E-04 0.222033E-04 -0.171432E-03 0.375327E-03 0.221577E-04 -0.652846E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.875000E-01 0.712318E-02 0.931367E-02 0.442127E-03 0.913963E-04 0.679739E-04 -0.100300E-02 0.138918E-03 0.668411E-04 -0.207042E-04 @@ -4498,8 +4498,8 @@ 0.619500E+01 0.875000E-01 -0.174383E-02 -0.164806E-02 0.363664E-02 0.313420E-04 0.215676E-04 -0.163529E-03 0.363165E-03 0.215205E-04 -0.630494E-05 0.619750E+01 0.875000E-01 -0.173544E-02 -0.163802E-02 0.360980E-02 0.317912E-04 0.219428E-04 -0.167913E-03 0.370401E-03 0.218963E-04 -0.642847E-05 0.620000E+01 0.875000E-01 -0.172731E-02 -0.162831E-02 0.358382E-02 0.322413E-04 0.223239E-04 -0.172425E-03 0.377776E-03 0.222780E-04 -0.655482E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.900000E-01 0.676126E-02 0.896056E-02 0.426303E-03 0.912510E-04 0.680833E-04 -0.100442E-02 0.168136E-03 0.669832E-04 -0.208476E-04 @@ -4623,8 +4623,8 @@ 0.619500E+01 0.900000E-01 -0.175049E-02 -0.165442E-02 0.366710E-02 0.314485E-04 0.216958E-04 -0.164558E-03 0.365735E-03 0.216484E-04 -0.633245E-05 0.619750E+01 0.900000E-01 -0.174193E-02 -0.164420E-02 0.363931E-02 0.318968E-04 0.220696E-04 -0.168944E-03 0.372961E-03 0.220229E-04 -0.645592E-05 0.620000E+01 0.900000E-01 -0.173363E-02 -0.163432E-02 0.361243E-02 0.323461E-04 0.224494E-04 -0.173459E-03 0.380326E-03 0.224032E-04 -0.658222E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.925000E-01 0.640788E-02 0.861430E-02 0.389245E-03 0.911047E-04 0.681966E-04 -0.100547E-02 0.197377E-03 0.671311E-04 -0.209744E-04 @@ -4748,8 +4748,8 @@ 0.619500E+01 0.925000E-01 -0.175741E-02 -0.166102E-02 0.369883E-02 0.315590E-04 0.218293E-04 -0.165630E-03 0.368412E-03 0.217816E-04 -0.636103E-05 0.619750E+01 0.925000E-01 -0.174867E-02 -0.165061E-02 0.367006E-02 0.320065E-04 0.222017E-04 -0.170018E-03 0.375626E-03 0.221546E-04 -0.648443E-05 0.620000E+01 0.925000E-01 -0.174019E-02 -0.164055E-02 0.364223E-02 0.324549E-04 0.225800E-04 -0.174535E-03 0.382980E-03 0.225335E-04 -0.661067E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.950000E-01 0.606381E-02 0.827367E-02 0.332683E-03 0.909932E-04 0.683548E-04 -0.100651E-02 0.226009E-03 0.672776E-04 -0.210954E-04 @@ -4873,8 +4873,8 @@ 0.619500E+01 0.950000E-01 -0.176459E-02 -0.166787E-02 0.373189E-02 0.316737E-04 0.219683E-04 -0.166747E-03 0.371198E-03 0.219202E-04 -0.639073E-05 0.619750E+01 0.950000E-01 -0.175566E-02 -0.165727E-02 0.370207E-02 0.321202E-04 0.223391E-04 -0.171135E-03 0.378400E-03 0.222916E-04 -0.651405E-05 0.620000E+01 0.950000E-01 -0.174699E-02 -0.164702E-02 0.367325E-02 0.325677E-04 0.227159E-04 -0.175654E-03 0.385742E-03 0.226690E-04 -0.664021E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.975000E-01 0.573208E-02 0.794050E-02 0.257092E-03 0.909007E-04 0.685127E-04 -0.100588E-02 0.255372E-03 0.674338E-04 -0.212433E-04 @@ -4998,8 +4998,8 @@ 0.619500E+01 0.975000E-01 -0.177204E-02 -0.167498E-02 0.376632E-02 0.317927E-04 0.221129E-04 -0.167909E-03 0.374099E-03 0.220644E-04 -0.642156E-05 0.619750E+01 0.975000E-01 -0.176291E-02 -0.166417E-02 0.373541E-02 0.322381E-04 0.224820E-04 -0.172298E-03 0.381286E-03 0.224342E-04 -0.654478E-05 0.620000E+01 0.975000E-01 -0.175405E-02 -0.165373E-02 0.370553E-02 0.326847E-04 0.228572E-04 -0.176818E-03 0.388615E-03 0.228100E-04 -0.667087E-05 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.590000E+01 0.100000E+00 0.541022E-02 0.761627E-02 0.160525E-03 0.908074E-04 0.686715E-04 -0.100475E-02 0.285196E-03 0.675892E-04 -0.214045E-04 @@ -5123,5 +5123,3 @@ 0.619500E+01 0.100000E+00 -0.177977E-02 -0.168235E-02 0.380218E-02 0.319160E-04 0.222634E-04 -0.169118E-03 0.377118E-03 0.222145E-04 -0.645356E-05 0.619750E+01 0.100000E+00 -0.177043E-02 -0.167133E-02 0.377011E-02 0.323604E-04 0.226306E-04 -0.173508E-03 0.384289E-03 0.225825E-04 -0.657668E-05 0.620000E+01 0.100000E+00 -0.176137E-02 -0.166069E-02 0.373913E-02 0.328059E-04 0.230041E-04 -0.178029E-03 0.391603E-03 0.229565E-04 -0.670268E-05 - - diff --git a/examples/example24/reference1/Te.wpout-NOA b/examples/example24/reference1/Te.wpout-NOA index 5b7de2fee..a7c2b65e1 100644 --- a/examples/example24/reference1/Te.wpout-NOA +++ b/examples/example24/reference1/Te.wpout-NOA @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -92,33 +92,33 @@ +---------------------------------------------------+ | Execution started on 10Nov2017 at 16:13:06 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in parallel on 12 CPUs - + ------ SYSTEM ------ - + Lattice Vectors (Ang) a_1 4.457000 0.000000 0.000000 a_2 -2.228500 3.859875 0.000000 a_3 0.000000 0.000000 5.958118 - + Unit Cell Volume: 102.50026 (Ang^3) - + Reciprocal-Space Vectors (Ang^-1) b_1 1.409734 0.813910 0.000000 b_2 0.000000 1.627821 0.000000 b_3 0.000000 0.000000 1.054559 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -126,8 +126,8 @@ | Te 2 -0.27404 0.00000 0.33333 | -1.22138 0.00000 1.98604 | | Te 3 0.00000 -0.27404 0.66667 | 0.61069 -1.05774 3.97208 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 9 | | Number of electrons per state : 2 | @@ -221,7 +221,7 @@ | 3 0.469911 0.271303 0.000000 | | 4 0.469911 -0.271303 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.008 (sec) Reading restart information from file Te.chk : written on 10Nov2017 at 16:12:34 ... done @@ -235,8 +235,8 @@ Properties calculated in module g y r o t r o p i c ------------------------------------------ - * gamma-tensor of NOA --- Eq.C12 of TAS17 - * excluding spin component + * gamma-tensor of NOA --- Eq.C12 of TAS17 + * excluding spin component WARNING no unoccupied bands included in the calculation for kpt= 0.310000000000000 0.350000000000000 0.000000000000000E+000 , EF[ 1 ]= 5.95000000000000 eV @@ -279,10 +279,10 @@ WARNING no unoccupied bands included in the calculation for kpt= 0.690000000000000 0.660000000000000 0.000000000000000E+000 , EF[ 1 ]= 5.95000000000000 eV - + Interpolation grid: 100 100 100 - * Te-gyrotropic-NOA_orb.dat + * Te-gyrotropic-NOA_orb.dat Total Execution Time 11.389 (sec) @@ -293,6 +293,6 @@ |---------------------------------------------------------------------------| |kmesh: get : 1 0.008| *---------------------------------------------------------------------------* - + All done: postw90 exiting diff --git a/examples/example24/reference1/Te.wpout-gyrotropic b/examples/example24/reference1/Te.wpout-gyrotropic index c995e8d8b..8cf3c3c65 100644 --- a/examples/example24/reference1/Te.wpout-gyrotropic +++ b/examples/example24/reference1/Te.wpout-gyrotropic @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -92,33 +92,33 @@ +---------------------------------------------------+ | Execution started on 10Nov2017 at 16:12:35 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in parallel on 12 CPUs - + ------ SYSTEM ------ - + Lattice Vectors (Ang) a_1 4.457000 0.000000 0.000000 a_2 -2.228500 3.859875 0.000000 a_3 0.000000 0.000000 5.958118 - + Unit Cell Volume: 102.50026 (Ang^3) - + Reciprocal-Space Vectors (Ang^-1) b_1 1.409734 0.813910 0.000000 b_2 0.000000 1.627821 0.000000 b_3 0.000000 0.000000 1.054559 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -126,8 +126,8 @@ | Te 2 -0.27404 0.00000 0.33333 | -1.22138 0.00000 1.98604 | | Te 3 0.00000 -0.27404 0.66667 | 0.61069 -1.05774 3.97208 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 9 | | Number of electrons per state : 2 | @@ -221,7 +221,7 @@ | 3 0.469911 0.271303 0.000000 | | 4 0.469911 -0.271303 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.008 (sec) Reading restart information from file Te.chk : written on 10Nov2017 at 16:12:34 ... done @@ -239,28 +239,28 @@ Properties calculated in module g y r o t r o p i c ------------------------------------------ - * D-tensor --- Eq.2 of TAS17 + * D-tensor --- Eq.2 of TAS17 + + * density of states - * density of states + * K-tensor --- Eq.3 of TAS17 + * excluding spin component - * K-tensor --- Eq.3 of TAS17 - * excluding spin component + * Dw-tensor --- Eq.12 of TAS17 - * Dw-tensor --- Eq.12 of TAS17 + * C-tensor --- Eq.B6 of TAS17 - * C-tensor --- Eq.B6 of TAS17 - Interpolation grid: 100 100 100 - * Te-gyrotropic-K_orb.dat + * Te-gyrotropic-K_orb.dat - * Te-gyrotropic-D.dat + * Te-gyrotropic-D.dat - * Te-gyrotropic-tildeD.dat + * Te-gyrotropic-tildeD.dat - * Te-gyrotropic-C.dat + * Te-gyrotropic-C.dat - * Te-gyrotropic-DOS.dat + * Te-gyrotropic-DOS.dat Total Execution Time 22.453 (sec) @@ -271,6 +271,6 @@ |---------------------------------------------------------------------------| |kmesh: get : 1 0.008| *---------------------------------------------------------------------------* - + All done: postw90 exiting diff --git a/examples/example24/run.sh b/examples/example24/run.sh index 4d14960ab..575377482 100644 --- a/examples/example24/run.sh +++ b/examples/example24/run.sh @@ -76,5 +76,3 @@ cat input/Te.win >> Te.win $postw90cmd Te cp Te.win Te.win-NOA mv Te.wpout Te.wpout-NOA - - diff --git a/examples/example25/GaAs.nscf b/examples/example25/GaAs.nscf index eacb72152..c0f824254 100644 --- a/examples/example25/GaAs.nscf +++ b/examples/example25/GaAs.nscf @@ -28,7 +28,7 @@ As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 -K_POINTS {crystal} +K_POINTS {crystal} 1000 0.0 0.0 0.0 1.0 0.0 0.0 0.1 1.0 diff --git a/examples/example25/GaAs.pw2wan b/examples/example25/GaAs.pw2wan index f45c3c136..497090bea 100644 --- a/examples/example25/GaAs.pw2wan +++ b/examples/example25/GaAs.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'GaAs' seedname = 'GaAs' diff --git a/examples/example25/GaAs.scf b/examples/example25/GaAs.scf index 765097497..08508428d 100644 --- a/examples/example25/GaAs.scf +++ b/examples/example25/GaAs.scf @@ -21,7 +21,7 @@ conv_thr = 1.0d-8 / ATOMIC_SPECIES -Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF +Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 diff --git a/examples/example26/GaAs.nscf b/examples/example26/GaAs.nscf index 62dbe2500..63b206561 100644 --- a/examples/example26/GaAs.nscf +++ b/examples/example26/GaAs.nscf @@ -26,73 +26,73 @@ GaAs / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {crystal} 64 -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 diff --git a/examples/example26/GaAs.scf b/examples/example26/GaAs.scf index ade6de500..66985b70f 100644 --- a/examples/example26/GaAs.scf +++ b/examples/example26/GaAs.scf @@ -25,7 +25,7 @@ GaAs / ATOMIC_SPECIES Ga 68.926 Ga.pbe-dn-kjpaw_psl.0.2.UPF -As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 diff --git a/examples/example27/input_files/si_12bands.nscf b/examples/example27/input_files/si_12bands.nscf index 7bfbf6436..aa0dbba35 100644 --- a/examples/example27/input_files/si_12bands.nscf +++ b/examples/example27/input_files/si_12bands.nscf @@ -27,67 +27,67 @@ Si 0.00 0.00 0.00 K_POINTS crystal 64 - 0.00000000 0.00000000 0.00000000 1.562500e-02 - 0.00000000 0.00000000 0.25000000 1.562500e-02 - 0.00000000 0.00000000 0.50000000 1.562500e-02 - 0.00000000 0.00000000 0.75000000 1.562500e-02 - 0.00000000 0.25000000 0.00000000 1.562500e-02 - 0.00000000 0.25000000 0.25000000 1.562500e-02 - 0.00000000 0.25000000 0.50000000 1.562500e-02 - 0.00000000 0.25000000 0.75000000 1.562500e-02 - 0.00000000 0.50000000 0.00000000 1.562500e-02 - 0.00000000 0.50000000 0.25000000 1.562500e-02 - 0.00000000 0.50000000 0.50000000 1.562500e-02 - 0.00000000 0.50000000 0.75000000 1.562500e-02 - 0.00000000 0.75000000 0.00000000 1.562500e-02 - 0.00000000 0.75000000 0.25000000 1.562500e-02 - 0.00000000 0.75000000 0.50000000 1.562500e-02 - 0.00000000 0.75000000 0.75000000 1.562500e-02 - 0.25000000 0.00000000 0.00000000 1.562500e-02 - 0.25000000 0.00000000 0.25000000 1.562500e-02 - 0.25000000 0.00000000 0.50000000 1.562500e-02 - 0.25000000 0.00000000 0.75000000 1.562500e-02 - 0.25000000 0.25000000 0.00000000 1.562500e-02 - 0.25000000 0.25000000 0.25000000 1.562500e-02 - 0.25000000 0.25000000 0.50000000 1.562500e-02 - 0.25000000 0.25000000 0.75000000 1.562500e-02 - 0.25000000 0.50000000 0.00000000 1.562500e-02 - 0.25000000 0.50000000 0.25000000 1.562500e-02 - 0.25000000 0.50000000 0.50000000 1.562500e-02 - 0.25000000 0.50000000 0.75000000 1.562500e-02 - 0.25000000 0.75000000 0.00000000 1.562500e-02 - 0.25000000 0.75000000 0.25000000 1.562500e-02 - 0.25000000 0.75000000 0.50000000 1.562500e-02 - 0.25000000 0.75000000 0.75000000 1.562500e-02 - 0.50000000 0.00000000 0.00000000 1.562500e-02 - 0.50000000 0.00000000 0.25000000 1.562500e-02 - 0.50000000 0.00000000 0.50000000 1.562500e-02 - 0.50000000 0.00000000 0.75000000 1.562500e-02 - 0.50000000 0.25000000 0.00000000 1.562500e-02 - 0.50000000 0.25000000 0.25000000 1.562500e-02 - 0.50000000 0.25000000 0.50000000 1.562500e-02 - 0.50000000 0.25000000 0.75000000 1.562500e-02 - 0.50000000 0.50000000 0.00000000 1.562500e-02 - 0.50000000 0.50000000 0.25000000 1.562500e-02 - 0.50000000 0.50000000 0.50000000 1.562500e-02 - 0.50000000 0.50000000 0.75000000 1.562500e-02 - 0.50000000 0.75000000 0.00000000 1.562500e-02 - 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--git a/examples/example27/input_files/si_4bands.nscf b/examples/example27/input_files/si_4bands.nscf index cdaa431fc..5bf26d6ca 100644 --- a/examples/example27/input_files/si_4bands.nscf +++ b/examples/example27/input_files/si_4bands.nscf @@ -27,67 +27,67 @@ Si 0.00 0.00 0.00 K_POINTS crystal 64 - 0.00000000 0.00000000 0.00000000 1.562500e-02 - 0.00000000 0.00000000 0.25000000 1.562500e-02 - 0.00000000 0.00000000 0.50000000 1.562500e-02 - 0.00000000 0.00000000 0.75000000 1.562500e-02 - 0.00000000 0.25000000 0.00000000 1.562500e-02 - 0.00000000 0.25000000 0.25000000 1.562500e-02 - 0.00000000 0.25000000 0.50000000 1.562500e-02 - 0.00000000 0.25000000 0.75000000 1.562500e-02 - 0.00000000 0.50000000 0.00000000 1.562500e-02 - 0.00000000 0.50000000 0.25000000 1.562500e-02 - 0.00000000 0.50000000 0.50000000 1.562500e-02 - 0.00000000 0.50000000 0.75000000 1.562500e-02 - 0.00000000 0.75000000 0.00000000 1.562500e-02 - 0.00000000 0.75000000 0.25000000 1.562500e-02 - 0.00000000 0.75000000 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diff --git a/examples/example28/diamond.pw2wan b/examples/example28/diamond.pw2wan index b88642a38..f33c768b0 100644 --- a/examples/example28/diamond.pw2wan +++ b/examples/example28/diamond.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'di' seedname = 'diamond' diff --git a/examples/example28/diamond.scf b/examples/example28/diamond.scf index 55127e893..0b8bffd94 100644 --- a/examples/example28/diamond.scf +++ b/examples/example28/diamond.scf @@ -5,14 +5,14 @@ pseudo_dir = '../../pseudo/', outdir='./' / - &system + &system ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1, - ecutwfc =40.0, + ecutwfc =40.0, / &electrons diagonalization='david' mixing_mode = 'plain' - mixing_beta = 0.7 + mixing_beta = 0.7 conv_thr = 1.0d-13 / ATOMIC_SPECIES diff --git a/examples/example29/Pt.nscf b/examples/example29/Pt.nscf index b758fed29..b6db06560 100644 --- a/examples/example29/Pt.nscf +++ b/examples/example29/Pt.nscf @@ -32,1003 +32,1003 @@ Pt 0.0000000 0.0000000 0.0000000 K_POINTS 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abe02a300..15a8be0e0 100644 --- a/examples/example30/GaAs.nscf +++ b/examples/example30/GaAs.nscf @@ -25,9 +25,9 @@ / ATOMIC_SPECIES - Ga 234.00000 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF - As 123.00000 As.rel-pbe-n-kjpaw_psl.0.2.UPF - + Ga 234.00000 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF + As 123.00000 As.rel-pbe-n-kjpaw_psl.0.2.UPF + ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 @@ -35,1003 +35,1003 @@ As 0.25 0.25 0.25 K_POINTS crystal 1000 - 0.00000000 0.00000000 0.00000000 1.000000e-03 - 0.00000000 0.00000000 0.10000000 1.000000e-03 - 0.00000000 0.00000000 0.20000000 1.000000e-03 - 0.00000000 0.00000000 0.30000000 1.000000e-03 - 0.00000000 0.00000000 0.40000000 1.000000e-03 - 0.00000000 0.00000000 0.50000000 1.000000e-03 - 0.00000000 0.00000000 0.60000000 1.000000e-03 - 0.00000000 0.00000000 0.70000000 1.000000e-03 - 0.00000000 0.00000000 0.80000000 1.000000e-03 - 0.00000000 0.00000000 0.90000000 1.000000e-03 - 0.00000000 0.10000000 0.00000000 1.000000e-03 - 0.00000000 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b/examples/example30/GaAs.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './tempdir/' prefix = 'GaAs' seedname = 'GaAs' diff --git a/examples/example30/GaAs.scf b/examples/example30/GaAs.scf index e15fe31b5..b6e4725b6 100644 --- a/examples/example30/GaAs.scf +++ b/examples/example30/GaAs.scf @@ -23,13 +23,12 @@ / ATOMIC_SPECIES - Ga 234.00000 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF - As 123.00000 As.rel-pbe-n-kjpaw_psl.0.2.UPF - + Ga 234.00000 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF + As 123.00000 As.rel-pbe-n-kjpaw_psl.0.2.UPF + ATOMIC_POSITIONS {crystal} Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {automatic} 10 10 10 0 0 0 - diff --git a/examples/example31/Pt.nscf b/examples/example31/Pt.nscf index bc2c14017..0b5322a68 100644 --- a/examples/example31/Pt.nscf +++ b/examples/example31/Pt.nscf @@ -34,346 +34,346 @@ Pt 0.0000000 0.0000000 0.0000000 K_POINTS crystal 343 - 0.00000000 0.00000000 0.00000000 2.915452e-03 - 0.00000000 0.00000000 0.14285714 2.915452e-03 - 0.00000000 0.00000000 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b/examples/example31/Pt.pw2wan index e55df8d96..d9099743a 100644 --- a/examples/example31/Pt.pw2wan +++ b/examples/example31/Pt.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './tempdir/' prefix = 'Pt' seedname = 'Pt' diff --git a/examples/example31/Pt.scf b/examples/example31/Pt.scf index 5125e1411..5fe4ec15a 100644 --- a/examples/example31/Pt.scf +++ b/examples/example31/Pt.scf @@ -30,4 +30,3 @@ Pt 0.0000000 0.0000000 0.0000000 K_POINTS {automatic} 10 10 10 0 0 0 - diff --git a/examples/example32/W.nscf b/examples/example32/W.nscf index 28c62f893..2f0993ae4 100644 --- a/examples/example32/W.nscf +++ b/examples/example32/W.nscf @@ -26,1009 +26,1009 @@ ATOMIC_SPECIES W 183.85 W_pbe_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom -W 0.0000000000 0.0000000000 0.0000000000 +W 0.0000000000 0.0000000000 0.0000000000 K_POINTS crystal 1000 - 0.00000000 0.00000000 0.00000000 1.000000e-03 - 0.00000000 0.00000000 0.10000000 1.000000e-03 - 0.00000000 0.00000000 0.20000000 1.000000e-03 - 0.00000000 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0.40000000 1.000000e-03 + 0.90000000 0.70000000 0.50000000 1.000000e-03 + 0.90000000 0.70000000 0.60000000 1.000000e-03 + 0.90000000 0.70000000 0.70000000 1.000000e-03 + 0.90000000 0.70000000 0.80000000 1.000000e-03 + 0.90000000 0.70000000 0.90000000 1.000000e-03 + 0.90000000 0.80000000 0.00000000 1.000000e-03 + 0.90000000 0.80000000 0.10000000 1.000000e-03 + 0.90000000 0.80000000 0.20000000 1.000000e-03 + 0.90000000 0.80000000 0.30000000 1.000000e-03 + 0.90000000 0.80000000 0.40000000 1.000000e-03 + 0.90000000 0.80000000 0.50000000 1.000000e-03 + 0.90000000 0.80000000 0.60000000 1.000000e-03 + 0.90000000 0.80000000 0.70000000 1.000000e-03 + 0.90000000 0.80000000 0.80000000 1.000000e-03 + 0.90000000 0.80000000 0.90000000 1.000000e-03 + 0.90000000 0.90000000 0.00000000 1.000000e-03 + 0.90000000 0.90000000 0.10000000 1.000000e-03 + 0.90000000 0.90000000 0.20000000 1.000000e-03 + 0.90000000 0.90000000 0.30000000 1.000000e-03 + 0.90000000 0.90000000 0.40000000 1.000000e-03 + 0.90000000 0.90000000 0.50000000 1.000000e-03 + 0.90000000 0.90000000 0.60000000 1.000000e-03 + 0.90000000 0.90000000 0.70000000 1.000000e-03 + 0.90000000 0.90000000 0.80000000 1.000000e-03 + 0.90000000 0.90000000 0.90000000 1.000000e-03 CELL_PARAMETERS angstrom -1.5915572711 1.5915572711 1.5915572711 1.5915572711 -1.5915572711 1.5915572711 diff --git a/examples/example32/W.scf b/examples/example32/W.scf index dafe4d7dc..7d4c2604f 100644 --- a/examples/example32/W.scf +++ b/examples/example32/W.scf @@ -22,7 +22,7 @@ ATOMIC_SPECIES W 183.85 W_pbe_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom -W 0.0000000000 0.0000000000 0.0000000000 +W 0.0000000000 0.0000000000 0.0000000000 K_POINTS automatic 14 14 14 0 0 0 CELL_PARAMETERS angstrom diff --git a/examples/example32/generate_weights.sh b/examples/example32/generate_weights.sh index 559525e57..31925cc21 100755 --- a/examples/example32/generate_weights.sh +++ b/examples/example32/generate_weights.sh @@ -17,7 +17,7 @@ cat proj.out |grep '=='|awk '{print $5}' > e.dat cat proj.out |grep '|psi|^2'|awk '{print $3}' > p.dat paste e.dat p.dat > tmp.dat -sort -k1n tmp.dat > p_vs_e.dat +sort -k1n tmp.dat > p_vs_e.dat # Clean workspace rm e.dat p.dat tmp.dat diff --git a/examples/example33/bc2n.nscf b/examples/example33/bc2n.nscf index 15d4d8b59..f661ac98a 100644 --- a/examples/example33/bc2n.nscf +++ b/examples/example33/bc2n.nscf @@ -10,9 +10,9 @@ &system ibrav=0, celldm(1) = 1.8897261245650618 - nat= 4, + nat= 4, ntyp= 3, - ecutwfc=70, + ecutwfc=70, degauss=0.05, occupations="smearing", smearing="mp", nbnd = 40 @@ -31,13 +31,13 @@ N 18.000 N.pbe-n-kjpaw_psl.0.1.UPF CELL_PARAMETERS 2.466 0.000000000 0.000000000 0.000000000 20.0 0.000000000 - 0.000000000 0.000000000 4.323 -ATOMIC_POSITIONS alat -B 1.2330000 0.0000000 1.1830592 -C 1.2330000 0.0000000 2.6963492 -C 0.0000000 0.0000000 3.3885933 -N 0.0000000 0.0000000 4.7677273 -K_POINTS {crystal} + 0.000000000 0.000000000 4.323 +ATOMIC_POSITIONS alat +B 1.2330000 0.0000000 1.1830592 +C 1.2330000 0.0000000 2.6963492 +C 0.0000000 0.0000000 3.3885933 +N 0.0000000 0.0000000 4.7677273 +K_POINTS {crystal} 100 0.0 0.0 0.0 1.0 0.0 0.0 0.1 1.0 diff --git a/examples/example33/bc2n.pw2wan b/examples/example33/bc2n.pw2wan index 20efa1802..d4d2801c8 100644 --- a/examples/example33/bc2n.pw2wan +++ b/examples/example33/bc2n.pw2wan @@ -1,4 +1,4 @@ -&inputpp +&inputpp outdir = './' prefix = 'bc2n' seedname = 'bc2n' diff --git a/examples/example33/bc2n.scf b/examples/example33/bc2n.scf index 2dab86f10..1e4c634ac 100644 --- a/examples/example33/bc2n.scf +++ b/examples/example33/bc2n.scf @@ -10,9 +10,9 @@ &system ibrav=0, celldm(1) = 1.8897261245650618 - nat= 4, + nat= 4, ntyp= 3, - ecutwfc=70, + ecutwfc=70, degauss=0.05, occupations="smearing", smearing="mp", / @@ -30,11 +30,11 @@ N 18.000 N.pbe-n-kjpaw_psl.0.1.UPF CELL_PARAMETERS 2.466 0.000000000 0.000000000 0.000000000 20.0 0.000000000 - 0.000000000 0.000000000 4.323 -ATOMIC_POSITIONS alat -B 1.2330000 0.0000000 1.1830592 -C 1.2330000 0.0000000 2.6963492 -C 0.0000000 0.0000000 3.3885933 -N 0.0000000 0.0000000 4.7677273 + 0.000000000 0.000000000 4.323 +ATOMIC_POSITIONS alat +B 1.2330000 0.0000000 1.1830592 +C 1.2330000 0.0000000 2.6963492 +C 0.0000000 0.0000000 3.3885933 +N 0.0000000 0.0000000 4.7677273 K_POINTS automatic 10 1 10 0 0 0 diff --git a/examples/example33/kdotp_plot.py b/examples/example33/kdotp_plot.py index 2b57f0294..45100b869 100644 --- a/examples/example33/kdotp_plot.py +++ b/examples/example33/kdotp_plot.py @@ -24,8 +24,8 @@ data = N.loadtxt(W_band_dir+W_band_file) -list_xW = data[:,0] -bandsW = data[:,1:].transpose()-eF +list_xW = data[:,0] +bandsW = data[:,1:].transpose()-eF #---------------------------------------------------------- @@ -51,7 +51,7 @@ filename_1 = seed + '-kdotp_1.dat' filename_2 = seed + '-kdotp_2.dat' -# arrays containing pauli matrix coefficients proportional to +# arrays containing pauli matrix coefficients proportional to # kx, ky, kx**2, ky**2 and kx*ky, 5 entries in total a1 = [0] * 5 a2 = [0] * 5 @@ -61,7 +61,7 @@ # assign spatial directions # indexes: 0=x, 1=y, 2=z index_x = 2 -index_y = 0 +index_y = 0 #### 0th order #### @@ -81,25 +81,25 @@ full = re + im*1.j # Az -# index_i*4 chooses the matrix chunk corresponding to the proper direction (the 4 factor comes from 2x2 bands), +# index_i*4 chooses the matrix chunk corresponding to the proper direction (the 4 factor comes from 2x2 bands), # +1 gets the band-off-diagonal entry a3[1] = 0.5*(full[index_x*4]-full[index_x*4+3]).real a3[2] = 0.5*(full[index_y*4]-full[index_y*4+3]).real # Ax -# index_i*4 chooses the matrix chunk corresponding to the proper direction (the 4 factor comes from 2x2 bands), +# index_i*4 chooses the matrix chunk corresponding to the proper direction (the 4 factor comes from 2x2 bands), # +1 gets the band-off-diagonal entry a1[0] = (full[index_x*4+1]).real a1[1] = -(full[index_y*4+1]).imag # Ay -# index_i*4 chooses the matrix chunk corresponding to the proper direction (the 4 factor comes from 2x2 bands), +# index_i*4 chooses the matrix chunk corresponding to the proper direction (the 4 factor comes from 2x2 bands), # +1 gets the band-off-diagonal entry a2[0] = -(full[index_x*4+1]).imag a2[1] = (full[index_y*4+1]).real # A0 -# index_i*4 chooses the matrix chunk corresponding to the proper direction (the 4 factor comes from 2x2 bands), +# index_i*4 chooses the matrix chunk corresponding to the proper direction (the 4 factor comes from 2x2 bands), # +1 gets the band-off-diagonal entry a0[0] = 0.5*(full[index_x*4]+full[index_x*4+3]).real a0[1] = 0.5*(full[index_y*4]+full[index_y*4+3]).real @@ -116,22 +116,22 @@ # first index jumps 12=3*4 (3 for spatial indexes, 4=2x2 for bands) # second index only jumps 4=2x2 for bands # +1 gets the band-off-diagonal term -a1[2] = full[index_x*(12+4)+1].real -a1[3] = -full[index_y*(12+4)+1].imag -a1[4] = full[index_x*12+index_y*4+1].real + full[index_y*12+index_x*4+1].real +a1[2] = full[index_x*(12+4)+1].real +a1[3] = -full[index_y*(12+4)+1].imag +a1[4] = full[index_x*12+index_y*4+1].real + full[index_y*12+index_x*4+1].real # a2 # first index jumps 12=3*4 (3 for spatial indexes, 4=2x2 for bands) # second index only jumps 4=2x2 for bands # +1 gets the band-off-diagonal term -a2[2] = -full[index_x*(12+4)+1].imag -a2[3] = full[index_y*(12+4)+1].real -a2[4] = -full[index_x*12+index_y*4+1].imag - full[index_y*12+index_x*4+1].imag +a2[2] = -full[index_x*(12+4)+1].imag +a2[3] = full[index_y*(12+4)+1].real +a2[4] = -full[index_x*12+index_y*4+1].imag - full[index_y*12+index_x*4+1].imag # a3 # first index jumps 12=3*4 (3 for spatial indexes, 4=2x2 for bands) # second index only jumps 4=2x2 for bands -# +0 and +3 get the 11 and 22 band-diagonal terms +# +0 and +3 get the 11 and 22 band-diagonal terms a3[3] = N.real(0.5*(full[index_x*(12+4)] - full[index_x*(12+4)+3])) a3[4] = N.real(0.5*(full[index_y*(12+4)] - full[index_y*(12+4)+3])) a3[5] = 0.5*N.real( (full[index_x*12+index_y*4]+full[index_y*12+index_x*4] ) - (full[index_x*12+index_y*4+3] + full[index_y*12+index_x*4+3] ) ) @@ -144,12 +144,12 @@ # set up k.p band dispersion # energy is in eV -# linear coefficients are in units of eV*Ang -# quadratic coefficients are in units of eV*Ang**2 +# linear coefficients are in units of eV*Ang +# quadratic coefficients are in units of eV*Ang**2 a0_angs = 1.0 -bxfac = -0.5*0.231321 +bxfac = -0.5*0.231321 byfac = 0.0 -bfac = N.sqrt( (bxfac)**(2) + (byfac)**(2) ) +bfac = N.sqrt( (bxfac)**(2) + (byfac)**(2) ) cos_xangle = bxfac/bfac sin_yangle = byfac/bfac kfac = bfac*2*N.pi/a0_angs @@ -161,34 +161,34 @@ band_1lin = [] band_2lin = [] -# k along x +# k along x num_k = 200 -for ii in range(0,num_k+1): +for ii in range(0,num_k+1): - kk = kfac*float(ii)/float(num_k) - kkx = cos_xangle*kk - kky = sin_yangle*kk + kk = kfac*float(ii)/float(num_k) + kkx = cos_xangle*kk + kky = sin_yangle*kk # coefficients with quadratic dispersion - a1_coeff = (a1[0])*(kkx) + (a1[1])*(kky) + (a1[2])*(kkx**(2)) + (a1[3])*(kky**(2)) + (a1[4])*(kky*kkx) - a2_coeff = (a2[0])*(kkx) + (a2[1])*(kky) + (a2[2])*(kkx**(2)) + (a2[3])*(kky**(2)) + (a2[4])*(kky*kkx) + a1_coeff = (a1[0])*(kkx) + (a1[1])*(kky) + (a1[2])*(kkx**(2)) + (a1[3])*(kky**(2)) + (a1[4])*(kky*kkx) + a2_coeff = (a2[0])*(kkx) + (a2[1])*(kky) + (a2[2])*(kkx**(2)) + (a2[3])*(kky**(2)) + (a2[4])*(kky*kkx) a3_coeff = a3[0] + (a3[1])*(kkx) + (a3[2])*(kky) + (a3[3])*(kkx**(2)) + (a3[4])*(kky**(2)) + (a3[5])*(kky*kkx) a0_coeff = a0[0]*(kkx) + a0[1]*(kky) + a0[2]*(kkx)**(2) + a0[3]*(kky)**(2) + (a0[4])*(kky*kkx) - eps = N.sqrt((N.abs(a1_coeff-a2_coeff*(1.j)))**(2) + (N.abs(a3_coeff))**(2)) - + eps = N.sqrt((N.abs(a1_coeff-a2_coeff*(1.j)))**(2) + (N.abs(a3_coeff))**(2)) + kk_list.append(kk) band_1.append(a0_coeff+eps+offset-eF) band_2.append(a0_coeff-eps+offset-eF) # coefficients with linear dispersion - a1_coeff = (a1[0])*(kkx) + (a1[1])*(kky) - a2_coeff = (a2[0])*(kkx) + (a2[1])*(kky) - a3_coeff = a3[0] + (a3[1])*(kkx) + (a3[2])*(kky) - a0_coeff = a0[0]*(kkx) + a0[1]*(kky) + a1_coeff = (a1[0])*(kkx) + (a1[1])*(kky) + a2_coeff = (a2[0])*(kkx) + (a2[1])*(kky) + a3_coeff = a3[0] + (a3[1])*(kkx) + (a3[2])*(kky) + a0_coeff = a0[0]*(kkx) + a0[1]*(kky) + + eps = N.sqrt((N.abs(a1_coeff-a2_coeff*(1.j)))**(2) + (N.abs(a3_coeff))**(2)) - eps = N.sqrt((N.abs(a1_coeff-a2_coeff*(1.j)))**(2) + (N.abs(a3_coeff))**(2)) - band_1lin.append(a0_coeff+eps+offset-eF) band_2lin.append(a0_coeff-eps+offset-eF) diff --git a/pseudo/As.pbe-n-kjpaw_psl.0.2.UPF b/pseudo/As.pbe-n-kjpaw_psl.0.2.UPF index f620da6d6..8d410a9fc 100644 --- a/pseudo/As.pbe-n-kjpaw_psl.0.2.UPF +++ b/pseudo/As.pbe-n-kjpaw_psl.0.2.UPF @@ -12,7 +12,7 @@ The Pseudo was generated with a Scalar-Relativistic Calculation L component and cutoff radius for Local Potential: 2 2.0000 - Valence configuration: + Valence configuration: nl pn l occ Rcut Rcut US E pseu 4S 1 0 2.00 1.700 1.800 -1.065286 4P 2 1 3.00 1.900 2.000 -0.381818 @@ -86,6443 +86,6443 @@ - 2.763278683498534E-005 2.798036450512189E-005 2.833231416413885E-005 2.868869080488648E-005 - 2.904955011194000E-005 2.941494847030027E-005 2.978494297420420E-005 3.015959143604580E-005 - 3.053895239540941E-005 3.092308512821681E-005 3.131204965598900E-005 3.170590675522480E-005 - 3.210471796689728E-005 3.250854560606960E-005 3.291745277163206E-005 3.333150335616116E-005 - 3.375076205590313E-005 3.417529438088280E-005 3.460516666513962E-005 3.504044607709266E-005 - 3.548120063003559E-005 3.592749919276403E-005 3.637941150033639E-005 3.683700816497014E-005 - 3.730036068707518E-005 3.776954146642574E-005 3.824462381347317E-005 3.872568196080074E-005 - 3.921279107472267E-005 3.970602726702909E-005 4.020546760687853E-005 4.071119013284021E-005 - 4.122327386508769E-005 4.174179881774597E-005 4.226684601139390E-005 4.279849748572368E-005 - 4.333683631235983E-005 4.388194660783926E-005 4.443391354675463E-005 4.499282337506324E-005 - 4.555876342356280E-005 4.613182212153732E-005 4.671208901057425E-005 4.729965475855552E-005 - 4.789461117382476E-005 4.849705121953225E-005 4.910706902816081E-005 4.972475991623412E-005 - 5.035022039921012E-005 5.098354820656185E-005 5.162484229704769E-005 5.227420287417401E-005 - 5.293173140185211E-005 5.359753062025214E-005 5.427170456185666E-005 5.495435856771562E-005 - 5.564559930390628E-005 5.634553477820003E-005 5.705427435693871E-005 5.777192878212353E-005 - 5.849861018871846E-005 5.923443212217173E-005 5.997950955615748E-005 6.073395891054058E-005 - 6.149789806956770E-005 6.227144640028664E-005 6.305472477119786E-005 6.384785557114042E-005 - 6.465096272841539E-005 6.546417173015014E-005 6.628760964190561E-005 6.712140512753082E-005 - 6.796568846926676E-005 6.882059158810323E-005 6.968624806439200E-005 7.056279315871860E-005 - 7.145036383303736E-005 7.234909877207192E-005 7.325913840498495E-005 7.418062492732069E-005 - 7.511370232322299E-005 7.605851638793329E-005 7.701521475057146E-005 7.798394689720302E-005 - 7.896486419419691E-005 7.995811991187642E-005 8.096386924846820E-005 8.198226935435233E-005 - 8.301347935661723E-005 8.405766038392389E-005 8.511497559168220E-005 8.618559018754447E-005 - 8.726967145721949E-005 8.836738879061114E-005 8.947891370828626E-005 9.060441988827456E-005 - 9.174408319320652E-005 9.289808169779221E-005 9.406659571664572E-005 9.524980783246001E-005 - 9.644790292453536E-005 9.766106819766747E-005 9.888949321139843E-005 1.001333699096358E-004 - 1.013928926506446E-004 1.026682582374155E-004 1.039596659484162E-004 1.052673175687289E-004 - 1.065914174215797E-004 1.079321724002645E-004 1.092897920004767E-004 1.106644883530407E-004 - 1.120564762570585E-004 1.134659732134721E-004 1.148931994590487E-004 1.163383780007928E-004 - 1.178017346507918E-004 1.192834980614995E-004 1.207838997614633E-004 1.223031741915018E-004 - 1.238415587413353E-004 1.253992937866799E-004 1.269766227268054E-004 1.285737920225679E-004 - 1.301910512349194E-004 1.318286530639021E-004 1.334868533881335E-004 1.351659113047879E-004 - 1.368660891700808E-004 1.385876526402628E-004 1.403308707131287E-004 1.420960157700488E-004 - 1.438833636185296E-004 1.456931935353086E-004 1.475257883099928E-004 1.493814342892440E-004 - 1.512604214215217E-004 1.531630433023883E-004 1.550895972203834E-004 1.570403842034765E-004 - 1.590157090661026E-004 1.610158804567902E-004 1.630412109063885E-004 1.650920168769008E-004 - 1.671686188109325E-004 1.692713411817606E-004 1.714005125440336E-004 1.735564655851086E-004 - 1.757395371770346E-004 1.779500684291895E-004 1.801884047415786E-004 1.824548958588048E-004 - 1.847498959247163E-004 1.870737635377424E-004 1.894268618069261E-004 1.918095584086590E-004 - 1.942222256441328E-004 1.966652404975117E-004 1.991389846948368E-004 2.016438447636719E-004 - 2.041802120934990E-004 2.067484829968735E-004 2.093490587713495E-004 2.119823457621821E-004 - 2.146487554258220E-004 2.173487043942030E-004 2.200826145398452E-004 2.228509130417708E-004 - 2.256540324522527E-004 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+-8.218334463275796E-002 -8.116244672964970E-002 -8.015423062396938E-002 -7.915853877989915E-002 +-7.817521561856236E-002 -7.720410749371485E-002 -7.624506266773605E-002 -7.529793128792106E-002 +-7.436256536306465E-002 -7.343881874033781E-002 -7.252654708245178E-002 -7.162560784510361E-002 +-7.073586025470482E-002 -6.985716528638410E-002 -6.898938564226466E-002 -6.813238573001203E-002 +-6.728603164164593E-002 -6.645019113261852E-002 -6.562473360114951E-002 -6.480953006782009E-002 +-6.400445315541996E-002 -6.320937706904324E-002 -6.242417757643420E-002 -6.164873198857444E-002 -6.088291914051309E-002 -6.012661937243483E-002 -5.937971451096194E-002 diff --git a/pseudo/Ba-vdb-usp-pbe.UPF b/pseudo/Ba-vdb-usp-pbe.UPF index c34db835c..c65b17d09 100644 --- a/pseudo/Ba-vdb-usp-pbe.UPF +++ b/pseudo/Ba-vdb-usp-pbe.UPF @@ -1,7 +1,7 @@ -Generated using Vanderbilt code, version 7 3 6 -Author: jry20 Generation date: 31 5 7 -Automatically converted from original format +Generated using Vanderbilt code, version 7 3 6 +Author: jry20 Generation date: 31 5 7 +Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu diff --git a/pseudo/C.pbe-n-kjpaw_psl.0.1.UPF b/pseudo/C.pbe-n-kjpaw_psl.0.1.UPF index 1da04badc..7e04c9a41 100644 --- a/pseudo/C.pbe-n-kjpaw_psl.0.1.UPF +++ b/pseudo/C.pbe-n-kjpaw_psl.0.1.UPF @@ -12,7 +12,7 @@ The Pseudo was generated with a Scalar-Relativistic Calculation L component and cutoff radius for Local Potential: 2 1.1000 - Valence configuration: + Valence configuration: nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.000 1.300 -1.010676 2P 2 1 2.00 1.000 1.450 -0.388489 @@ -86,5729 +86,5729 @@ - 1.519803275924194E-004 1.538920047781704E-004 1.558277279027637E-004 1.577877994268757E-004 - 1.597725256156700E-004 1.617822165866515E-004 1.638171863581231E-004 1.658777528982519E-004 - 1.679642381747518E-004 1.700769682051924E-004 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-1.049995735397978E-001 -1.036952478892289E-001 +-1.024071248321126E-001 -1.011350030966000E-001 -9.987868391108221E-002 -9.863797097313026E-002 +-9.741267041882321E-002 -9.620259079245687E-002 -9.500754301662737E-002 -9.382734036268875E-002 +-9.266179842157500E-002 -9.151073507498633E-002 -9.037397046693335E-002 -8.925132697563290E-002 +-8.814262918575588E-002 -8.704770386101662E-002 -8.596637991710544E-002 -8.489848839495641E-002 +-8.384386243434626E-002 -8.280233724782333E-002 -8.177375009495802E-002 -8.075794025691484E-002 -7.975474901134030E-002 diff --git a/pseudo/Cu.pbe-dn-kjpaw_psl.0.2.UPF b/pseudo/Cu.pbe-dn-kjpaw_psl.0.2.UPF index b5414f4ce..848149221 100644 --- a/pseudo/Cu.pbe-dn-kjpaw_psl.0.2.UPF +++ b/pseudo/Cu.pbe-dn-kjpaw_psl.0.2.UPF @@ -12,7 +12,7 @@ The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000 - Valence configuration: + Valence configuration: nl pn l occ Rcut Rcut US E 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-2.999433275885620E-001 -2.962173717327287E-001 -2.925377004438877E-001 +-2.889037387659126E-001 -2.853149188848997E-001 -2.817706800404394E-001 -2.782704684380032E-001 +-2.748137371624060E-001 -2.713999460923527E-001 -2.680285618160442E-001 -2.646990575478274E-001 +-2.614109130458875E-001 -2.581636145309557E-001 -2.549566546060313E-001 -2.517895321771033E-001 +-2.486617523748469E-001 -2.455728264773062E-001 -2.425222718335243E-001 -2.395096117881311E-001 +-2.365343756068666E-001 -2.335960984030228E-001 -2.306943210648102E-001 -2.278285901836151E-001 -2.249984579831563E-001 -2.222034822495212E-001 -2.194432262620630E-001 diff --git a/pseudo/Cu.pz-n-van_ak.UPF b/pseudo/Cu.pz-n-van_ak.UPF index c163add70..c16aa8345 100644 --- a/pseudo/Cu.pz-n-van_ak.UPF +++ b/pseudo/Cu.pz-n-van_ak.UPF @@ -1,7 +1,7 @@ -Generated using Vanderbilt code, version 7 3 4 -Author: unknown Generation date: 4 3 5 -Automatically converted from original format +Generated using Vanderbilt code, version 7 3 4 +Author: unknown Generation date: 4 3 5 +Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu diff --git a/pseudo/Fe.jry.pbe.UPF b/pseudo/Fe.jry.pbe.UPF index 5c9ffb86a..22ac3d899 100644 --- a/pseudo/Fe.jry.pbe.UPF +++ b/pseudo/Fe.jry.pbe.UPF @@ -1,7 +1,7 @@ -Generated using Andrea Dal Corso code (rrkj3) -Andrea Dal Corso Generation date: 19Jun2005 -Fe +Generated using Andrea Dal Corso code (rrkj3) +Andrea Dal Corso Generation date: 19Jun2005 +Fe 2 The Pseudo was generated with a Fully-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu @@ -15,7 +15,7 @@ nl pn l occ Rcut Rcut US E pseu 0 Version Number - Fe Element + Fe Element NC Norm - Conserving pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional diff --git a/pseudo/Ga.pbe-dn-kjpaw_psl.0.2.UPF b/pseudo/Ga.pbe-dn-kjpaw_psl.0.2.UPF index 2f956209b..d362b236e 100644 --- a/pseudo/Ga.pbe-dn-kjpaw_psl.0.2.UPF +++ b/pseudo/Ga.pbe-dn-kjpaw_psl.0.2.UPF @@ -12,7 +12,7 @@ The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.0000 - Valence configuration: + Valence configuration: nl pn l occ Rcut Rcut US E pseu 4S 1 0 2.00 1.800 2.000 -0.657692 4P 2 1 1.00 2.300 2.500 -0.189560 @@ -90,13459 +90,13459 @@ - 2.941554727595214E-005 2.978554931190394E-005 3.016020540053491E-005 3.053957408262109E-005 - 3.092371463529096E-005 3.131268708128738E-005 3.170655219834641E-005 3.210537152869391E-005 - 3.250920738866163E-005 3.291812287842434E-005 3.333218189185926E-005 3.375144912652963E-005 - 3.417599009379387E-005 3.460587112904183E-005 3.504115940205993E-005 3.548192292752640E-005 - 3.592823057563882E-005 3.638015208287524E-005 3.683775806289056E-005 3.730112001755025E-005 - 3.777031034810240E-005 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+-3.471784876777649E-001 -3.428657672395988E-001 -3.386066202751305E-001 -3.344003812839799E-001 +-3.302463930327488E-001 -3.261440064523206E-001 -3.220925805364444E-001 -3.180914822415807E-001 +-3.141400863879785E-001 -3.102377755619981E-001 -3.063839400196330E-001 -3.025779775912381E-001 +-2.988192935874423E-001 -2.951073007062212E-001 -2.914414189411368E-001 -2.878210754907042E-001 +-2.842457046688925E-001 -2.807147478167387E-001 -2.772276532150488E-001 -2.737838759981988E-001 +-2.703828780689910E-001 -2.670241280145789E-001 -2.637071010234348E-001 -2.604312788033410E-001 -2.571961495004125E-001 diff --git a/pseudo/La.pbe-nsp-van.UPF b/pseudo/La.pbe-nsp-van.UPF index 91fafa1aa..dec9af4ee 100644 --- a/pseudo/La.pbe-nsp-van.UPF +++ b/pseudo/La.pbe-nsp-van.UPF @@ -1,7 +1,7 @@ -Generated using Vanderbilt code, version 7 3 5 -Author: unknown Generation date: 9 6 2004 -Automatically converted from original format +Generated using Vanderbilt code, version 7 3 5 +Author: unknown Generation date: 9 6 2004 +Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 3.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu diff --git a/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF b/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF index 0aea09a8b..d34885ce7 100644 --- a/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF +++ b/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF @@ -12,7 +12,7 @@ The Pseudo was generated with a Scalar-Relativistic Calculation L component and cutoff radius for Local Potential: 2 1.1000 - Valence configuration: + Valence configuration: nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.000 1.300 -1.365820 2P 2 1 3.00 1.000 1.450 -0.521109 @@ -86,5792 +86,5792 @@ - 1.302688522220738E-004 1.319074326670032E-004 1.335666239166546E-004 1.352466852230363E-004 - 1.369478790991457E-004 1.386704713599870E-004 1.404147311641055E-004 1.421809310556445E-004 - 1.439693470069301E-004 1.457802584615935E-004 1.476139483782339E-004 1.494707032746312E-004 - 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a/pseudo/O.pbe-van_ak.UPF b/pseudo/O.pbe-van_ak.UPF index d20fa4034..86f2e5cb9 100644 --- a/pseudo/O.pbe-van_ak.UPF +++ b/pseudo/O.pbe-van_ak.UPF @@ -1,7 +1,7 @@ -Generated using Vanderbilt code, version 7 3 4 -Author: unknown Generation date: 4 3 5 -Automatically converted from original format +Generated using Vanderbilt code, version 7 3 4 +Author: unknown Generation date: 4 3 5 +Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu diff --git a/pseudo/Pt.rel-pbe-n-kjpaw_psl.0.1.UPF b/pseudo/Pt.rel-pbe-n-kjpaw_psl.0.1.UPF index 45207cbfa..74de60245 100644 --- a/pseudo/Pt.rel-pbe-n-kjpaw_psl.0.1.UPF +++ b/pseudo/Pt.rel-pbe-n-kjpaw_psl.0.1.UPF @@ -13,7 +13,7 @@ Local Potential according to Troullier-Martins recipe, cutoff radius: 2.4000 Pseudopotential contains additional information for spin-orbit calculations. - Valence configuration: + Valence 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--git a/pseudo/Si.pbe-n-van.UPF b/pseudo/Si.pbe-n-van.UPF index a6336a2be..5f1419c09 100644 --- a/pseudo/Si.pbe-n-van.UPF +++ b/pseudo/Si.pbe-n-van.UPF @@ -1,7 +1,7 @@ -Generated using Vanderbilt code, version 7 3 5 -Author: unknown Generation date: 10 6 2004 -Automatically converted from original format +Generated using Vanderbilt code, version 7 3 5 +Author: unknown Generation date: 10 6 2004 +Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu diff --git a/pseudo/Si_ONCV_PBE-1.0.upf b/pseudo/Si_ONCV_PBE-1.0.upf index ad493e5e7..c37e39b65 100644 --- a/pseudo/Si_ONCV_PBE-1.0.upf +++ b/pseudo/Si_ONCV_PBE-1.0.upf @@ -15,22 +15,22 @@ Copyright 2015 The Regents of the University of California - - This work is licensed under the Creative Commons Attribution-ShareAlike - 4.0 International License. To view a copy of this license, visit - http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. - - This pseudopotential is part of the Schlipf-Gygi norm-conserving - pseudopotential library. Its construction parameters were tuned to - reproduce materials of a training set with very high accuracy and - should be suitable as a general purpose pseudopotential to treat a - variety of different compounds. For details of the construction and + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and testing of the pseudopotential please refer to: - + [insert reference to paper here] - - We kindly ask that you include this reference in all publications + + We kindly ask that you include this reference in all publications associated to this pseudopotential. diff --git a/pseudo/Sr.pbe-nsp-van.UPF b/pseudo/Sr.pbe-nsp-van.UPF index ff9e9fa87..29dec445e 100644 --- a/pseudo/Sr.pbe-nsp-van.UPF +++ b/pseudo/Sr.pbe-nsp-van.UPF @@ -1,7 +1,7 @@ -Generated using Vanderbilt code, version 7 3 4 -Author: unknown Generation date: 27 2 2007 -Automatically converted from original format +Generated using Vanderbilt code, version 7 3 4 +Author: unknown Generation date: 27 2 2007 +Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu diff --git a/pseudo/Te.rel-pbe-n-nc.UPF b/pseudo/Te.rel-pbe-n-nc.UPF index b63e44877..142ceafe9 100644 --- a/pseudo/Te.rel-pbe-n-nc.UPF +++ b/pseudo/Te.rel-pbe-n-nc.UPF @@ -13,7 +13,7 @@ L component and cutoff radius for Local Potential: 0 2.6000 Pseudopotential contains additional information for spin-orbit calculations. - Valence configuration: + Valence configuration: nl pn l occ Rcut Rcut US E pseu 5P 2 1 2.00 2.600 2.600 -0.470998 5P 2 1 2.00 2.600 2.600 -0.413177 @@ -81,3789 +81,3789 @@ - 1.753619164527916E-005 1.775676978209658E-005 1.798012245031889E-005 1.820628454925488E-005 - 1.843529141719269E-005 1.866717883692133E-005 1.890198304132190E-005 1.913974071902906E-005 - 1.938048902016366E-005 1.962426556213759E-005 1.987110843553148E-005 2.012105621004651E-005 - 2.037414794053097E-005 2.063042317308263E-005 2.088992195122804E-005 2.115268482217920E-005 - 2.141875284316929E-005 2.168816758786793E-005 2.196097115287707E-005 2.223720616430880E-005 - 2.251691578444566E-005 2.280014371848486E-005 2.308693422136732E-005 2.337733210469259E-005 - 2.367138274372079E-005 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a/pseudo/Ti.pbe-sp-van_ak.UPF +++ b/pseudo/Ti.pbe-sp-van_ak.UPF @@ -1,7 +1,7 @@ -Generated using Vanderbilt code, version 7 3 4 -Author: akohlmey Generation date: 18 9 2006 -Automatically converted from original format +Generated using Vanderbilt code, version 7 3 4 +Author: akohlmey Generation date: 18 9 2006 +Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu diff --git a/pseudo/W_pbe_v1.2.uspp.F.UPF b/pseudo/W_pbe_v1.2.uspp.F.UPF index ad3d5a8bc..54a8b3869 100644 --- a/pseudo/W_pbe_v1.2.uspp.F.UPF +++ b/pseudo/W_pbe_v1.2.uspp.F.UPF @@ -1,7 +1,7 @@ -Generated using Vanderbilt code, version 7 3 6 -Author: kfg Generation date: 3 2 2014 -Automatically converted from original format +Generated using Vanderbilt code, version 7 3 6 +Author: kfg Generation date: 3 2 2014 +Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu diff --git a/pwscf/README b/pwscf/README index e0a3811df..6235f29d7 100644 --- a/pwscf/README +++ b/pwscf/README @@ -4,11 +4,11 @@ The Maximally-Localised Generalised Wannier Functions Code -This directory containes the subroutines for post-processing +This directory containes the subroutines for post-processing a pwscf calculation for use with Wannier90. -In general, the releases of quantum-espresso and those of -Wannier90 are out of sync. Therefore, we provide here a copy +In general, the releases of quantum-espresso and those of +Wannier90 are out of sync. Therefore, we provide here a copy of the post-processing routine that is compatible with this release of Wannier90 and a particular release of quantum-espresso. @@ -50,7 +50,7 @@ Then you should compile pw2wannier90.x as normal. v5.1.x ====== The Quantum ESPRESSO releases of version 5.1.x already contain -the most up-to-date version of pw2wannier90.x. No special +the most up-to-date version of pw2wannier90.x. No special action is needed. ====== @@ -84,11 +84,11 @@ versions before 5.0 Within, e.g., the sub-directory v3.2.3 you will find two files: 1. pw2wannier90.f90 should be copied to the "PP" directory -of v3.2.3 of the quantum-espresso distribution, replacing the +of v3.2.3 of the quantum-espresso distribution, replacing the file of the same name that is already there, 2. wannier.f90 that should be copied to the "Modules" directory -of v3.2.3 of the quantum-espresso distribution, replacing the +of v3.2.3 of the quantum-espresso distribution, replacing the file of the same name that is already there. (note after v5.0 this wannier.f90 is not needed or present) diff --git a/pwscf/v3.2.3/pw2wannier90.f90 b/pwscf/v3.2.3/pw2wannier90.f90 index ce9b298e1..5487b5862 100644 --- a/pwscf/v3.2.3/pw2wannier90.f90 +++ b/pwscf/v3.2.3/pw2wannier90.f90 @@ -65,16 +65,16 @@ program pw2wannier90 ! ! Check of namelist variables ! - tmp_dir = TRIM(outdir) + tmp_dir = TRIM(outdir) ! back to all nodes end if ! - call mp_bcast(ios,ionode_id) + call mp_bcast(ios,ionode_id) if (ios /= 0) call errore( 'pw2wannier90', 'reading inputpp namelist', abs(ios)) ! ! broadcast input variable to all nodes ! - call mp_bcast(outdir,ionode_id) + call mp_bcast(outdir,ionode_id) call mp_bcast(tmp_dir,ionode_id) call mp_bcast(prefix,ionode_id) call mp_bcast(seedname,ionode_id) @@ -92,7 +92,7 @@ program pw2wannier90 logwann = .true. write(stdout,*) write(stdout,*) ' Reading nscf_save data' - call read_file + call read_file write(stdout,*) ! if (noncolin.and.gamma_only) call errore('pw2wannier90',& @@ -159,7 +159,7 @@ program pw2wannier90 write(stdout,*) ' ---------------' write(stdout,*) ' *** Compute M ' write(stdout,*) ' ---------------' - write(stdout,*) + write(stdout,*) call compute_mmn write(stdout,*) else @@ -189,7 +189,7 @@ program pw2wannier90 endif write(stdout,*) ' ------------' write(stdout,*) ' *** Stop pp ' - write(stdout,*) ' ------------' + write(stdout,*) ' ------------' write(stdout,*) call stop_pp ! @@ -311,7 +311,7 @@ subroutine setup_nnkp ! MP grid dimensions call find_mp_grid() - write(stdout,'(" - Number of atoms is (",i3,")")') nat + write(stdout,'(" - Number of atoms is (",i3,")")') nat #ifdef __WANLIB if (ionode) then @@ -342,9 +342,9 @@ subroutine setup_nnkp n_proj=n_wannier end if - allocate( gf(npwx,n_proj), csph(16,n_proj) ) + allocate( gf(npwx,n_proj), csph(16,n_proj) ) - write(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier + write(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier excluded_band(1:nbnd)=.false. nexband=0 @@ -352,7 +352,7 @@ subroutine setup_nnkp indexb=exclude_bands(ib) if (indexb>nbnd .or. indexb<0) then call errore('setup_nnkp',' wrong excluded band index ', 1) - elseif (indexb.eq.0) then + elseif (indexb.eq.0) then exit band_loop else nexband=nexband+1 @@ -393,7 +393,7 @@ subroutine setup_nnkp gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3) ig_(ik,ib) = 0 ig = 1 - do while (gg(ig) <= gg_ + eps6) + do while (gg(ig) <= gg_ + eps6) if ( (abs(g(1,ig)-g_(1)) < eps6) .and. & (abs(g(2,ig)-g_(2)) < eps6) .and. & (abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig @@ -409,13 +409,13 @@ subroutine setup_nnkp if (ig_check(ik,ib) ==0) & call errore('setup_nnkp', & ' g_kpb vector is not in the list of Gs', 100*ik+ib ) - end do - end do + end do + end do deallocate (ig_check) write(stdout,*) ' - All neighbours are found ' write(stdout,*) - + return end subroutine setup_nnkp ! @@ -499,7 +499,7 @@ subroutine find_mp_grid() mp_grid(2)=ii if ( (mp_grid(2).eq.0) .or. (mp_grid(3).eq.0) ) & - call errore('find_mp_grid',' one or more mp_grid dimensions is zero', 1) + call errore('find_mp_grid',' one or more mp_grid dimensions is zero', 1) mpg1=iknum/(mp_grid(2)*mp_grid(3)) @@ -555,11 +555,11 @@ subroutine read_nnkp endif nnbx=0 - + ! check the information from *.nnkp with the nscf_save data - write(stdout,*) ' Checking info from wannier.nnkp file' + write(stdout,*) ' Checking info from wannier.nnkp file' write(stdout,*) - + if (ionode) then ! read from ionode only call scan_file_to('real_lattice') @@ -613,7 +613,7 @@ subroutine read_nnkp abs(xx(3)-xk(3,i)).gt.eps6) then write(stdout,*) ' Something wrong! ' write(stdout,*) ' k-point ',i,' is wrong' - write(stdout,*) xx(1), xx(2), xx(3) + write(stdout,*) xx(1), xx(2), xx(3) write(stdout,*) xk(1,i), xk(2,i), xk(3,i) stop endif @@ -625,7 +625,7 @@ subroutine read_nnkp ! Broadcast call mp_bcast(rlatt,ionode_id) call mp_bcast(glatt,ionode_id) - + if (ionode) then ! read from ionode only call scan_file_to('projections') read(iun_nnkp,*) n_proj @@ -646,7 +646,7 @@ subroutine read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) - write(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier + write(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier if (ionode) then ! read from ionode only do iw=1,n_proj @@ -705,7 +705,7 @@ subroutine read_nnkp write(stdout,*) write(stdout,*) ' Reading data about k-point neighbours ' write(stdout,*) - + if (ionode) then do ik=1, iknum do ib = 1, nnb @@ -725,7 +725,7 @@ subroutine read_nnkp gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3) ig_(ik,ib) = 0 ig = 1 - do while (gg(ig) <= gg_ + eps6) + do while (gg(ig) <= gg_ + eps6) if ( (abs(g(1,ig)-g_(1)) < eps6) .and. & (abs(g(2,ig)-g_(2)) < eps6) .and. & (abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig @@ -780,8 +780,8 @@ subroutine scan_file_to (keyword) character(len=*) :: keyword character(len=80) :: line1, line2 ! -! by uncommenting the following line the file scan restarts every time -! from the beginning thus making the reading independent on the order +! by uncommenting the following line the file scan restarts every time +! from the beginning thus making the reading independent on the order ! of data-blocks ! rewind (iun_nnkp) ! @@ -851,7 +851,7 @@ subroutine compute_mmn if (gamma_only) allocate(aux2(npwx)) if (wan_mode.eq.'library') allocate(m_mat(num_bands,num_bands,nnb,iknum)) - + if (wan_mode.eq.'standalone') then iun_mmn = find_free_unit() if (ionode) open (unit=iun_mmn, file=TRIM(seedname)//".mmn",form='formatted') @@ -879,7 +879,7 @@ subroutine compute_mmn end if end if ! - ! qb is FT of Q(r) + ! qb is FT of Q(r) ! ! nbt = 0 ! do ik=1, iknum @@ -894,15 +894,15 @@ subroutine compute_mmn do ik=1,iknum do ib=1,nnb ind = ind + 1 - ikp = kpb(ik,ib) + ikp = kpb(ik,ib) ! g_(:) = REAL( g_kpb(:,ik,ib) ) call trnvect (g_, at, bg, 1) - dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik) + dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik) qg(ind) = dxk(1,ind)*dxk(1,ind)+dxk(2,ind)*dxk(2,ind)+dxk(3,ind)*dxk(3,ind) enddo ! write (stdout,'(i3,12f8.4)') ik, qg((ik-1)*nnb+1:ik*nnb) - enddo + enddo ! ! USPP ! @@ -915,15 +915,15 @@ subroutine compute_mmn qg(:) = sqrt(qg(:)) * tpiba ! do nt = 1, ntyp - if (tvanp (nt) ) then + if (tvanp (nt) ) then do ih = 1, nh (nt) do jh = 1, nh (nt) CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm) qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt) - enddo - enddo - endif - enddo + enddo + enddo + endif + enddo ! deallocate (qg, qgm, ylm ) ! @@ -954,7 +954,7 @@ subroutine compute_mmn ind = 0 do ik=1,iknum write (stdout,'(i8)') ik - ikevc = ik + ikstart - 1 + ikevc = ik + ikstart - 1 if(noncolin) then call davcio (evc_nc, nwordwfc, iunwfc, ikevc, -1 ) else @@ -965,7 +965,7 @@ subroutine compute_mmn do loop=1,nbnd do loop2=1,nbnd spin=ZDOTC (npw, evc_nc(1,1,loop2),1,evc_nc(1,1,loop),1) - & - ZDOTC (npw, evc_nc(1,2,loop2),1,evc_nc(1,2,loop),1) + ZDOTC (npw, evc_nc(1,2,loop2),1,evc_nc(1,2,loop),1) call reduce(2,spin) if (ionode) write(iun_spn,'(3i7,2es22.12)') loop2,loop, ik,spin end do @@ -977,12 +977,12 @@ subroutine compute_mmn ! if(any_uspp) then call init_us_2 (npw, igk, xk(1,ik), vkb) - ! below we compute the product of beta functions with |psi> + ! below we compute the product of beta functions with |psi> if (gamma_only) then call ccalbec (nkb, npwx, npw, nbnd, rbecp, vkb, evc) else call ccalbec (nkb, npwx, npw, nbnd, becp, vkb, evc) - end if + end if end if ! ! @@ -1007,7 +1007,7 @@ subroutine compute_mmn ! if(any_uspp) then call init_us_2 (npwq, igkq, xk(1,ikp), vkb) - ! below we compute the product of beta functions with |psi> + ! below we compute the product of beta functions with |psi> if (gamma_only) then call ccalbec (nkb, npwx, npwq, nbnd, rbecp2, vkb, evcq) else @@ -1016,7 +1016,7 @@ subroutine compute_mmn end if ! ! - Mkb(:,:) = (0.0d0,0.0d0) + Mkb(:,:) = (0.0d0,0.0d0) ! if (any_uspp) then ijkb0 = 0 @@ -1024,7 +1024,7 @@ subroutine compute_mmn if ( tvanp(nt) ) then do na = 1, nat ! - arg = DOT_PRODUCT( dxk(:,ind), tau(:,na) ) * tpi + arg = DOT_PRODUCT( dxk(:,ind), tau(:,na) ) * tpi phase1 = CMPLX ( COS(arg), -SIN(arg) ) ! if ( ityp(na) == nt ) then @@ -1040,14 +1040,14 @@ subroutine compute_mmn if (excluded_band(n)) cycle Mkb(m,n) = Mkb(m,n) + & phase1 * qb(ih,jh,nt,ind) * & - rbecp(ikb,m) * rbecp2(jkb,n) + rbecp(ikb,m) * rbecp2(jkb,n) enddo else do n=1,nbnd if (excluded_band(n)) cycle Mkb(m,n) = Mkb(m,n) + & phase1 * qb(ih,jh,nt,ind) * & - CONJG( becp(ikb,m) ) * becp2(jkb,n) + CONJG( becp(ikb,m) ) * becp2(jkb,n) enddo endif enddo ! m @@ -1055,7 +1055,7 @@ subroutine compute_mmn enddo !jh ijkb0 = ijkb0 + nh(nt) endif !ityp - enddo !nat + enddo !nat else !tvanp do na = 1, nat if ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) @@ -1076,7 +1076,7 @@ subroutine compute_mmn ! if(noncolin) then psic_nc(:,:) = (0.d0, 0.d0) - do ipol=1,2!npol + do ipol=1,2!npol psic_nc(nls (igk (1:npw) ),ipol ) = evc_nc(1:npw,ipol, m) call cft3s (psic_nc(1,ipol), nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, +2) psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * phase(1:nrxxs) @@ -1099,7 +1099,7 @@ subroutine compute_mmn aa = 0.d0 ! ! Mkb(m,n) = Mkb(m,n) + \sum_{ijI} qb_{ij}^I * e^-i(b*tau_I) - ! < beta_j,k2 | psi_n,k2 > + ! < beta_j,k2 | psi_n,k2 > ! if (gamma_only) then do n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case @@ -1147,13 +1147,13 @@ subroutine compute_mmn endif enddo enddo - + end do !ib end do !ik if (ionode .and. wan_mode.eq.'standalone') close (iun_mmn) if (ionode .and. write_spn .and. noncolin) close (iun_spn) -! +! if (gamma_only) deallocate(aux2) deallocate (Mkb, dxk, phase, igkq) if(noncolin) then @@ -1214,7 +1214,7 @@ subroutine compute_amn !call read_gf_definition.....> this is done at the beging - any_uspp =ANY (tvanp(1:ntyp)) + any_uspp =ANY (tvanp(1:ntyp)) if(any_uspp .and. noncolin) call errore('pw2wannier90',& 'NCLS calculation not implimented with USP',1) @@ -1229,10 +1229,10 @@ subroutine compute_amn write (stdout,*) "AMN" if (wan_mode.eq.'standalone') then - CALL date_and_tim( cdate, ctime ) + CALL date_and_tim( cdate, ctime ) header='Created on '//cdate//' at '//ctime if (ionode) then - write (iun_amn,*) header + write (iun_amn,*) header write (iun_amn,*) nbnd-nexband, iknum, n_wannier endif endif @@ -1272,7 +1272,7 @@ subroutine compute_amn call ccalbec (nkb, npwx, npw, n_proj, becp, vkb, gf) end if ! and we use it for the product S|trial_func> - call s_psi (npwx, npw, n_proj, gf, sgf) + call s_psi (npwx, npw, n_proj, gf, sgf) else sgf(:,:) = gf(:,:) endif @@ -1281,7 +1281,7 @@ subroutine compute_amn ! we do the projection as g(r)*a(r) and g(r)*b(r) do ipol=1,npol do iw = 1,n_proj - ibnd1 = 0 + ibnd1 = 0 do ibnd = 1,nbnd if (excluded_band(ibnd)) cycle amn=(0.0_dp,0.0_dp) @@ -1300,14 +1300,14 @@ subroutine compute_amn end do else do iw = 1,n_proj - ibnd1 = 0 + ibnd1 = 0 do ibnd = 1,nbnd if (excluded_band(ibnd)) cycle if (gamma_only) then amn = 2.0_dp*DDOT(2*npw,evc(1,ibnd),1,sgf(1,iw),1) if (gstart==2) amn = amn - real(conjg(evc(1,ibnd))*sgf(1,iw)) else - amn = ZDOTC(npw,evc(1,ibnd),1,sgf(1,iw),1) + amn = ZDOTC(npw,evc(1,ibnd),1,sgf(1,iw),1) end if call reduce(2,amn) ibnd1=ibnd1+1 @@ -1323,8 +1323,8 @@ subroutine compute_amn end if end do ! k-points deallocate (sgf,csph) - if(any_uspp) then - if (gamma_only) then + if(any_uspp) then + if (gamma_only) then deallocate (rbecp) else deallocate (becp) @@ -1332,7 +1332,7 @@ subroutine compute_amn end if ! if (ionode .and. wan_mode.eq.'standalone') close (iun_amn) - + write(stdout,*) write(stdout,*) ' AMN calculated' @@ -1348,7 +1348,7 @@ subroutine generate_guiding_functions(ik) use gvect, only : ig1, ig2, ig3, g, gstart use cell_base, ONLY : tpiba2, omega, tpiba use wannier - use klist, only : xk + use klist, only : xk USE cell_base, ONLY : bg implicit none @@ -1359,7 +1359,7 @@ subroutine generate_guiding_functions(ik) real(DP) :: arg, anorm, fac, alpha_w2, yy, alfa, DDOT complex(DP) :: ZDOTC, kphase, lphase, gff, lph real(DP), allocatable :: gk(:,:), qg(:), ylm(:,:), radial(:,:) - complex(DP), allocatable :: sk(:) + complex(DP), allocatable :: sk(:) ! allocate( gk(3,npw), qg(npw), ylm(npw,lmax2), sk(npw), radial(npw,0:lmax) ) ! @@ -1378,7 +1378,7 @@ subroutine generate_guiding_functions(ik) ! gf(:,iw) = (0.d0,0.d0) - call radialpart(npw, qg, alpha_w(iw), r_w(iw), lmax, radial) + call radialpart(npw, qg, alpha_w(iw), r_w(iw), lmax, radial) do lm = 1, lmax2 if ( abs(csph(lm,iw)) < eps8 ) cycle @@ -1393,9 +1393,9 @@ subroutine generate_guiding_functions(ik) iig = igk(ig) arg = ( gk(1,ig)*center_w(1,iw) + gk(2,ig)*center_w(2,iw) + & gk(3,ig)*center_w(3,iw) ) * tpi - ! center_w are cartesian coordinates in units of alat + ! center_w are cartesian coordinates in units of alat sk(ig) = CMPLX(cos(arg), -sin(arg) ) - gf(ig,iw) = gf(ig,iw) * sk(ig) + gf(ig,iw) = gf(ig,iw) * sk(ig) end do if (gamma_only) then anorm = 2.0_dp*DDOT(2*npw,gf(1,iw),1,gf(1,iw),1) @@ -1465,9 +1465,9 @@ subroutine write_plot integer ik, ibnd, ibnd1, ikevc, i1, j, spin character*20 wfnname - ! aam: 1/5/06: for writing smaller unk files + ! aam: 1/5/06: for writing smaller unk files integer :: n1by2,n2by2,n3by2,i,k,idx,pos - COMPLEX(DP),allocatable :: psic_small(:) + COMPLEX(DP),allocatable :: psic_small(:) !-------------------------------------------! #ifdef __PARA @@ -1484,7 +1484,7 @@ subroutine write_plot write(stdout,'(3(a,i5))') 'nr1s =',nr1s,'nr2s=',nr2s,'nr3s=',nr3s n1by2=(nr1s+1)/2;n2by2=(nr2s+1)/2;n3by2=(nr3s+1)/2 write(stdout,'(3(a,i5))') 'n1by2=',n1by2,'n2by2=',n2by2,'n3by2=',n3by2 - allocate(psic_small(n1by2*n2by2*n3by2)) + allocate(psic_small(n1by2*n2by2*n3by2)) endif do ik=ikstart,ikstop @@ -1536,7 +1536,7 @@ subroutine write_plot do i=1,nr1s,2 idx = (k-1)*nr2s*nr1s + (j-1)*nr1s + i pos=pos+1 - psic_small(pos) = psic_all(idx) + psic_small(pos) = psic_all(idx) enddo enddo enddo @@ -1563,12 +1563,12 @@ subroutine write_plot do i=1,nr1s,2 idx = (k-1)*nr2s*nr1s + (j-1)*nr1s + i pos=pos+1 - psic_small(pos) = psic(idx) + psic_small(pos) = psic(idx) enddo enddo enddo endif - if(wvfn_formatted) then + if(wvfn_formatted) then if (reduce_unk) then write (iun_plot,'(2ES20.10)') (psic_small(j),j=1,n1by2*n2by2*n3by2) else @@ -1587,8 +1587,8 @@ subroutine write_plot if(ionode) close (unit=iun_plot) end do !ik - - if (reduce_unk) deallocate(psic_small) + + if (reduce_unk) deallocate(psic_small) #ifdef __PARA deallocate( psic_all ) @@ -1596,7 +1596,7 @@ subroutine write_plot return end subroutine write_plot -subroutine wan2sic +subroutine wan2sic USE io_global, ONLY : stdout USE kinds, only : DP @@ -1609,8 +1609,8 @@ subroutine wan2sic use klist, only : nkstot, xk, wk use wannier - integer :: i, j, nn, ik, ibnd, iw, ikevc - complex(DP), allocatable :: orbital(:,:), orb(:,:), u_matrix(:,:,:) + integer :: i, j, nn, ik, ibnd, iw, ikevc + complex(DP), allocatable :: orbital(:,:), orb(:,:), u_matrix(:,:,:) open (20, file = TRIM(seedname)//".dat" , form = 'formatted', status = 'unknown') write(stdout,*) ' wannier plot ' @@ -1650,16 +1650,16 @@ subroutine wan2sic call davcio (orbital, nwordwann, iunatsicwfc, ikevc, +1) end do ! k-points - deallocate ( u_matrix) + deallocate ( u_matrix) write(stdout,*) ' dealloc u ' deallocate ( orbital) write(stdout,*) ' dealloc orbital ' deallocate ( orb ) write(stdout,*) ' dealloc orb ' ! -end subroutine wan2sic +end subroutine wan2sic -subroutine ylm_expansion +subroutine ylm_expansion USE io_global, ONLY : stdout use kinds, ONLY : DP USE random_numbers, ONLY : rndm @@ -1693,14 +1693,14 @@ subroutine ylm_expansion !- define the u matrix that rotate the reference frame call set_u_matrix (xaxis(:,iw),zaxis(:,iw),u) - !- find rotated r-vectors + !- find rotated r-vectors rp(:,:) = matmul ( u(:,:) , r(:,:) ) !- set ylm funtion according to wannier90 (l,mr) indexing in the rotaterd points - call ylm_wannier(ylm_w,l_w(iw),mr_w(iw),rp,lmax2) + call ylm_wannier(ylm_w,l_w(iw),mr_w(iw),rp,lmax2) csph(:,iw) = matmul (mly(:,:), ylm_w(:)) -! write (stdout,*) +! write (stdout,*) ! write (stdout,'(2i4,2(2x,3f6.3))') l_w(iw), mr_w(iw), xaxis(:,iw), zaxis(:,iw) ! write (stdout,'(16i6)') (lm, lm=1,lmax2) ! write (stdout,'(16f6.3)') (csph(lm,iw), lm=1,lmax2) @@ -1736,7 +1736,7 @@ subroutine check_inverse(lmax2, ylm, mly) deallocate (uno) return end subroutine check_inverse - + subroutine set_u_matrix(x,z,u) use kinds, ONLY : DP use constants, ONLY : eps6 @@ -1770,16 +1770,16 @@ subroutine set_u_matrix(x,z,u) end subroutine set_u_matrix -subroutine ylm_wannier(ylm,l,mr,r,nr) +subroutine ylm_wannier(ylm,l,mr,r,nr) ! -! this routine returns in ylm(r) the values at the nr points r(1:3,1:nr) -! of the spherical harmonic identified by indices (l,mr) +! this routine returns in ylm(r) the values at the nr points r(1:3,1:nr) +! of the spherical harmonic identified by indices (l,mr) ! in table 3.1 of the wannierf90 specification. -! +! ! No reference to the particular ylm ordering internal to quantum-espresso -! is assumed. +! is assumed. ! -! If ordering in wannier90 code is changed or extended this should be the +! If ordering in wannier90 code is changed or extended this should be the ! only place to be modified accordingly ! use kinds, ONLY : DP @@ -1825,12 +1825,12 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) phi = sign( pi/2.d0,r(2,ir) ) end if - + if (l==0) then ! s orbital - ylm(ir) = s(cost,phi) + ylm(ir) = s(cost,phi) end if if (l==1) then ! p orbitals - if (mr==1) ylm(ir) = p_z(cost,phi) + if (mr==1) ylm(ir) = p_z(cost,phi) if (mr==2) ylm(ir) = px(cost,phi) if (mr==3) ylm(ir) = py(cost,phi) end if @@ -1851,13 +1851,13 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) if (mr==7) ylm(ir) = fy3x2my2(cost,phi) endif if (l==-1) then ! sp hybrids - if (mr==1) ylm(ir) = bs2 * ( s(cost,phi) + px(cost,phi) ) - if (mr==2) ylm(ir) = bs2 * ( s(cost,phi) - px(cost,phi) ) + if (mr==1) ylm(ir) = bs2 * ( s(cost,phi) + px(cost,phi) ) + if (mr==2) ylm(ir) = bs2 * ( s(cost,phi) - px(cost,phi) ) end if - if (l==-2) then ! sp2 hybrids + if (l==-2) then ! sp2 hybrids if (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi) if (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi) - if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) + if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) end if if (l==-3) then ! sp3 hybrids if (mr==1) ylm(ir) = 0.5d0*(s(cost,phi)+px(cost,phi)+py(cost,phi)+p_z(cost,phi)) @@ -1868,7 +1868,7 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) if (l==-4) then ! sp3d hybrids if (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi) if (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi) - if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) + if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) if (mr==4) ylm(ir) = bs2*p_z(cost,phi)+bs2*dz2(cost,phi) if (mr==5) ylm(ir) =-bs2*p_z(cost,phi)+bs2*dz2(cost,phi) end if @@ -2037,7 +2037,7 @@ end function fy3x2my2 subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) !----------------------------------------------------------------------- ! - ! This routine computes a table with the radial Fourier transform + ! This routine computes a table with the radial Fourier transform ! of the radial functions. ! USE kinds, ONLY : dp @@ -2062,13 +2062,13 @@ subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) ! compute the radial mesh ! do ir = 1, mesh_r - x = xmin + DBLE (ir - 1) * dx + x = xmin + DBLE (ir - 1) * dx r (ir) = exp (x) / alfa rij (ir) = dx * r (ir) enddo ! if (rvalue==1) func_r(:) = 2.d0 * alfa**(3.d0/2.d0) * exp(-alfa*r(:)) - if (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * & + if (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * & (2.0d0 - alfa*r(:)) * exp(-alfa*r(:)*0.5d0) if (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(2.0d0/3.0d0) * & (1.d0 - 1.5d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * & @@ -2087,5 +2087,3 @@ subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) deallocate (bes, func_r, r, rij, aux ) return end subroutine radialpart - - diff --git a/pwscf/v3.2.3/wannier.f90 b/pwscf/v3.2.3/wannier.f90 index 7bd5317f0..96688033d 100644 --- a/pwscf/v3.2.3/wannier.f90 +++ b/pwscf/v3.2.3/wannier.f90 @@ -37,7 +37,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -50,5 +50,3 @@ module wannier real(DP), allocatable :: eigval(:,:) end module wannier ! - - diff --git a/pwscf/v4.0/pw2wannier90.f90 b/pwscf/v4.0/pw2wannier90.f90 index d1e587449..d8ed3bdae 100644 --- a/pwscf/v4.0/pw2wannier90.f90 +++ b/pwscf/v4.0/pw2wannier90.f90 @@ -66,16 +66,16 @@ program pw2wannier90 ! ! Check of namelist variables ! - tmp_dir = TRIM(outdir) + tmp_dir = TRIM(outdir) ! back to all nodes end if ! - call mp_bcast(ios,ionode_id) + call mp_bcast(ios,ionode_id) if (ios /= 0) call errore( 'pw2wannier90', 'reading inputpp namelist', abs(ios)) ! ! broadcast input variable to all nodes ! - call mp_bcast(outdir,ionode_id) + call mp_bcast(outdir,ionode_id) call mp_bcast(tmp_dir,ionode_id) call mp_bcast(prefix,ionode_id) call mp_bcast(seedname,ionode_id) @@ -94,7 +94,7 @@ program pw2wannier90 logwann = .true. write(stdout,*) write(stdout,*) ' Reading nscf_save data' - call read_file + call read_file write(stdout,*) ! if (noncolin.and.gamma_only) call errore('pw2wannier90',& @@ -161,7 +161,7 @@ program pw2wannier90 write(stdout,*) ' ---------------' write(stdout,*) ' *** Compute M ' write(stdout,*) ' ---------------' - write(stdout,*) + write(stdout,*) call compute_mmn write(stdout,*) else @@ -204,7 +204,7 @@ program pw2wannier90 endif write(stdout,*) ' ------------' write(stdout,*) ' *** Stop pp ' - write(stdout,*) ' ------------' + write(stdout,*) ' ------------' write(stdout,*) call stop_pp ! @@ -327,7 +327,7 @@ subroutine setup_nnkp ! MP grid dimensions call find_mp_grid() - write(stdout,'(" - Number of atoms is (",i3,")")') nat + write(stdout,'(" - Number of atoms is (",i3,")")') nat #ifdef __WANLIB if (ionode) then @@ -358,9 +358,9 @@ subroutine setup_nnkp n_proj=n_wannier end if - allocate( gf(npwx,n_proj), csph(16,n_proj) ) + allocate( gf(npwx,n_proj), csph(16,n_proj) ) - write(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier + write(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier excluded_band(1:nbnd)=.false. nexband=0 @@ -368,7 +368,7 @@ subroutine setup_nnkp indexb=exclude_bands(ib) if (indexb>nbnd .or. indexb<0) then call errore('setup_nnkp',' wrong excluded band index ', 1) - elseif (indexb.eq.0) then + elseif (indexb.eq.0) then exit band_loop else nexband=nexband+1 @@ -409,7 +409,7 @@ subroutine setup_nnkp gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3) ig_(ik,ib) = 0 ig = 1 - do while (gg(ig) <= gg_ + eps6) + do while (gg(ig) <= gg_ + eps6) if ( (abs(g(1,ig)-g_(1)) < eps6) .and. & (abs(g(2,ig)-g_(2)) < eps6) .and. & (abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig @@ -425,13 +425,13 @@ subroutine setup_nnkp if (ig_check(ik,ib) ==0) & call errore('setup_nnkp', & ' g_kpb vector is not in the list of Gs', 100*ik+ib ) - end do - end do + end do + end do deallocate (ig_check) write(stdout,*) ' - All neighbours are found ' write(stdout,*) - + return end subroutine setup_nnkp ! @@ -515,7 +515,7 @@ subroutine find_mp_grid() mp_grid(2)=ii if ( (mp_grid(2).eq.0) .or. (mp_grid(3).eq.0) ) & - call errore('find_mp_grid',' one or more mp_grid dimensions is zero', 1) + call errore('find_mp_grid',' one or more mp_grid dimensions is zero', 1) mpg1=iknum/(mp_grid(2)*mp_grid(3)) @@ -571,11 +571,11 @@ subroutine read_nnkp endif nnbx=0 - + ! check the information from *.nnkp with the nscf_save data - write(stdout,*) ' Checking info from wannier.nnkp file' + write(stdout,*) ' Checking info from wannier.nnkp file' write(stdout,*) - + if (ionode) then ! read from ionode only call scan_file_to('real_lattice') @@ -629,7 +629,7 @@ subroutine read_nnkp abs(xx(3)-xk(3,i)).gt.eps6) then write(stdout,*) ' Something wrong! ' write(stdout,*) ' k-point ',i,' is wrong' - write(stdout,*) xx(1), xx(2), xx(3) + write(stdout,*) xx(1), xx(2), xx(3) write(stdout,*) xk(1,i), xk(2,i), xk(3,i) stop endif @@ -641,7 +641,7 @@ subroutine read_nnkp ! Broadcast call mp_bcast(rlatt,ionode_id) call mp_bcast(glatt,ionode_id) - + if (ionode) then ! read from ionode only call scan_file_to('projections') read(iun_nnkp,*) n_proj @@ -662,7 +662,7 @@ subroutine read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) - write(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier + write(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier if (ionode) then ! read from ionode only do iw=1,n_proj @@ -721,7 +721,7 @@ subroutine read_nnkp write(stdout,*) write(stdout,*) ' Reading data about k-point neighbours ' write(stdout,*) - + if (ionode) then do ik=1, iknum do ib = 1, nnb @@ -741,7 +741,7 @@ subroutine read_nnkp gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3) ig_(ik,ib) = 0 ig = 1 - do while (gg(ig) <= gg_ + eps6) + do while (gg(ig) <= gg_ + eps6) if ( (abs(g(1,ig)-g_(1)) < eps6) .and. & (abs(g(2,ig)-g_(2)) < eps6) .and. & (abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig @@ -796,8 +796,8 @@ subroutine scan_file_to (keyword) character(len=*) :: keyword character(len=80) :: line1, line2 ! -! by uncommenting the following line the file scan restarts every time -! from the beginning thus making the reading independent on the order +! by uncommenting the following line the file scan restarts every time +! from the beginning thus making the reading independent on the order ! of data-blocks ! rewind (iun_nnkp) ! @@ -874,7 +874,7 @@ subroutine compute_mmn if (gamma_only) allocate(aux2(npwx)) if (wan_mode.eq.'library') allocate(m_mat(num_bands,num_bands,nnb,iknum)) - + if (wan_mode.eq.'standalone') then iun_mmn = find_free_unit() if (ionode) open (unit=iun_mmn, file=TRIM(seedname)//".mmn",form='formatted') @@ -902,7 +902,7 @@ subroutine compute_mmn end if end if ! - ! qb is FT of Q(r) + ! qb is FT of Q(r) ! ! nbt = 0 ! do ik=1, iknum @@ -917,15 +917,15 @@ subroutine compute_mmn do ik=1,iknum do ib=1,nnb ind = ind + 1 - ikp = kpb(ik,ib) + ikp = kpb(ik,ib) ! g_(:) = REAL( g_kpb(:,ik,ib) ) call trnvect (g_, at, bg, 1) - dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik) + dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik) qg(ind) = dxk(1,ind)*dxk(1,ind)+dxk(2,ind)*dxk(2,ind)+dxk(3,ind)*dxk(3,ind) enddo ! write (stdout,'(i3,12f8.4)') ik, qg((ik-1)*nnb+1:ik*nnb) - enddo + enddo ! ! USPP ! @@ -938,15 +938,15 @@ subroutine compute_mmn qg(:) = sqrt(qg(:)) * tpiba ! do nt = 1, ntyp - if (upf(nt)%tvanp ) then + if (upf(nt)%tvanp ) then do ih = 1, nh (nt) do jh = 1, nh (nt) CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm) qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt) - enddo - enddo - endif - enddo + enddo + enddo + endif + enddo ! deallocate (qg, qgm, ylm ) ! @@ -977,7 +977,7 @@ subroutine compute_mmn ind = 0 do ik=1,iknum write (stdout,'(i8)') ik - ikevc = ik + ikstart - 1 + ikevc = ik + ikstart - 1 ! if(noncolin) then ! call davcio (evc_nc, nwordwfc, iunwfc, ikevc, -1 ) ! else @@ -988,9 +988,9 @@ subroutine compute_mmn do loop=1,nbnd do loop2=1,nbnd ! spin=ZDOTC (npw, evc_nc(1,1,loop2),1,evc_nc(1,1,loop),1) - & -! ZDOTC (npw, evc_nc(1,2,loop2),1,evc_nc(1,2,loop),1) +! ZDOTC (npw, evc_nc(1,2,loop2),1,evc_nc(1,2,loop),1) spin=ZDOTC (npw, evc(1,loop2),1,evc(1,loop),1) - & - ZDOTC (npw, evc(npwx+1,loop2),1,evc(npwx+1,loop),1) + ZDOTC (npw, evc(npwx+1,loop2),1,evc(npwx+1,loop),1) call mp_sum(spin, intra_pool_comm) if (ionode) write(iun_spn,'(3i7,2es22.12)') loop2,loop, ik,spin end do @@ -1002,12 +1002,12 @@ subroutine compute_mmn ! if(any_uspp) then call init_us_2 (npw, igk, xk(1,ik), vkb) - ! below we compute the product of beta functions with |psi> + ! below we compute the product of beta functions with |psi> if (gamma_only) then call calbec (npw, vkb, evc, rbecp) else call calbec (npw, vkb, evc, becp) - end if + end if end if ! ! @@ -1032,7 +1032,7 @@ subroutine compute_mmn ! if(any_uspp) then call init_us_2 (npwq, igkq, xk(1,ikp), vkb) - ! below we compute the product of beta functions with |psi> + ! below we compute the product of beta functions with |psi> if (gamma_only) then call calbec ( npwq, vkb, evcq, rbecp2 ) else @@ -1041,7 +1041,7 @@ subroutine compute_mmn end if ! ! - Mkb(:,:) = (0.0d0,0.0d0) + Mkb(:,:) = (0.0d0,0.0d0) ! if (any_uspp) then ijkb0 = 0 @@ -1049,7 +1049,7 @@ subroutine compute_mmn if ( upf(nt)%tvanp ) then do na = 1, nat ! - arg = DOT_PRODUCT( dxk(:,ind), tau(:,na) ) * tpi + arg = DOT_PRODUCT( dxk(:,ind), tau(:,na) ) * tpi phase1 = CMPLX ( COS(arg), -SIN(arg) ) ! if ( ityp(na) == nt ) then @@ -1065,14 +1065,14 @@ subroutine compute_mmn if (excluded_band(n)) cycle Mkb(m,n) = Mkb(m,n) + & phase1 * qb(ih,jh,nt,ind) * & - rbecp(ikb,m) * rbecp2(jkb,n) + rbecp(ikb,m) * rbecp2(jkb,n) enddo else do n=1,nbnd if (excluded_band(n)) cycle Mkb(m,n) = Mkb(m,n) + & phase1 * qb(ih,jh,nt,ind) * & - CONJG( becp(ikb,m) ) * becp2(jkb,n) + CONJG( becp(ikb,m) ) * becp2(jkb,n) enddo endif enddo ! m @@ -1080,7 +1080,7 @@ subroutine compute_mmn enddo !jh ijkb0 = ijkb0 + nh(nt) endif !ityp - enddo !nat + enddo !nat else !tvanp do na = 1, nat if ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) @@ -1126,7 +1126,7 @@ subroutine compute_mmn aa = 0.d0 ! ! Mkb(m,n) = Mkb(m,n) + \sum_{ijI} qb_{ij}^I * e^-i(b*tau_I) - ! < beta_j,k2 | psi_n,k2 > + ! < beta_j,k2 | psi_n,k2 > ! if (gamma_only) then do n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case @@ -1176,13 +1176,13 @@ subroutine compute_mmn endif enddo enddo - + end do !ib end do !ik if (ionode .and. wan_mode.eq.'standalone') close (iun_mmn) if (ionode .and. write_spn .and. noncolin) close (iun_spn) -! +! if (gamma_only) deallocate(aux2) deallocate (Mkb, dxk, phase, igkq) if(noncolin) then @@ -1248,7 +1248,7 @@ subroutine compute_amn !call read_gf_definition.....> this is done at the beging - any_uspp =ANY (upf(1:ntyp)%tvanp) + any_uspp =ANY (upf(1:ntyp)%tvanp) if(any_uspp .and. noncolin) call errore('pw2wannier90',& 'NCLS calculation not implimented with USP',1) @@ -1263,10 +1263,10 @@ subroutine compute_amn write (stdout,*) "AMN" if (wan_mode.eq.'standalone') then - CALL date_and_tim( cdate, ctime ) + CALL date_and_tim( cdate, ctime ) header='Created on '//cdate//' at '//ctime if (ionode) then - write (iun_amn,*) header + write (iun_amn,*) header write (iun_amn,*) nbnd-nexband, iknum, n_wannier endif endif @@ -1305,7 +1305,7 @@ subroutine compute_amn call calbec ( npw, vkb, gf, becp, n_proj ) end if ! and we use it for the product S|trial_func> - call s_psi (npwx, npw, n_proj, gf, sgf) + call s_psi (npwx, npw, n_proj, gf, sgf) else sgf(:,:) = gf(:,:) endif @@ -1315,7 +1315,7 @@ subroutine compute_amn do ipol=1,npol istart = (ipol-1)*npwx + 1 do iw = 1,n_proj - ibnd1 = 0 + ibnd1 = 0 do ibnd = 1,nbnd if (excluded_band(ibnd)) cycle amn=(0.0_dp,0.0_dp) @@ -1335,14 +1335,14 @@ subroutine compute_amn end do else do iw = 1,n_proj - ibnd1 = 0 + ibnd1 = 0 do ibnd = 1,nbnd if (excluded_band(ibnd)) cycle if (gamma_only) then amn = 2.0_dp*DDOT(2*npw,evc(1,ibnd),1,sgf(1,iw),1) if (gstart==2) amn = amn - real(conjg(evc(1,ibnd))*sgf(1,iw)) else - amn = ZDOTC(npw,evc(1,ibnd),1,sgf(1,iw),1) + amn = ZDOTC(npw,evc(1,ibnd),1,sgf(1,iw),1) end if call mp_sum(amn, intra_pool_comm) ibnd1=ibnd1+1 @@ -1358,8 +1358,8 @@ subroutine compute_amn end if end do ! k-points deallocate (sgf,csph) - if(any_uspp) then - if (gamma_only) then + if(any_uspp) then + if (gamma_only) then deallocate (rbecp) else deallocate (becp) @@ -1367,7 +1367,7 @@ subroutine compute_amn end if ! if (ionode .and. wan_mode.eq.'standalone') close (iun_amn) - + write(stdout,*) write(stdout,*) ' AMN calculated' @@ -1384,7 +1384,7 @@ subroutine generate_guiding_functions(ik) use gvect, only : ig1, ig2, ig3, g, gstart use cell_base, ONLY : tpiba2, omega, tpiba use wannier - use klist, only : xk + use klist, only : xk USE cell_base, ONLY : bg use mp, only : mp_sum use mp_global, only : intra_pool_comm @@ -1397,7 +1397,7 @@ subroutine generate_guiding_functions(ik) real(DP) :: arg, anorm, fac, alpha_w2, yy, alfa, DDOT complex(DP) :: ZDOTC, kphase, lphase, gff, lph real(DP), allocatable :: gk(:,:), qg(:), ylm(:,:), radial(:,:) - complex(DP), allocatable :: sk(:) + complex(DP), allocatable :: sk(:) ! allocate( gk(3,npw), qg(npw), ylm(npw,lmax2), sk(npw), radial(npw,0:lmax) ) ! @@ -1416,7 +1416,7 @@ subroutine generate_guiding_functions(ik) ! gf(:,iw) = (0.d0,0.d0) - call radialpart(npw, qg, alpha_w(iw), r_w(iw), lmax, radial) + call radialpart(npw, qg, alpha_w(iw), r_w(iw), lmax, radial) do lm = 1, lmax2 if ( abs(csph(lm,iw)) < eps8 ) cycle @@ -1431,9 +1431,9 @@ subroutine generate_guiding_functions(ik) iig = igk(ig) arg = ( gk(1,ig)*center_w(1,iw) + gk(2,ig)*center_w(2,iw) + & gk(3,ig)*center_w(3,iw) ) * tpi - ! center_w are cartesian coordinates in units of alat + ! center_w are cartesian coordinates in units of alat sk(ig) = CMPLX(cos(arg), -sin(arg) ) - gf(ig,iw) = gf(ig,iw) * sk(ig) + gf(ig,iw) = gf(ig,iw) * sk(ig) end do if (gamma_only) then anorm = 2.0_dp*DDOT(2*npw,gf(1,iw),1,gf(1,iw),1) @@ -1505,9 +1505,9 @@ subroutine write_plot integer ik, ibnd, ibnd1, ikevc, i1, j, spin character*20 wfnname - ! aam: 1/5/06: for writing smaller unk files + ! aam: 1/5/06: for writing smaller unk files integer :: n1by2,n2by2,n3by2,i,k,idx,pos - COMPLEX(DP),allocatable :: psic_small(:) + COMPLEX(DP),allocatable :: psic_small(:) !-------------------------------------------! #ifdef __PARA @@ -1524,7 +1524,7 @@ subroutine write_plot write(stdout,'(3(a,i5))') 'nr1s =',nr1s,'nr2s=',nr2s,'nr3s=',nr3s n1by2=(nr1s+1)/2;n2by2=(nr2s+1)/2;n3by2=(nr3s+1)/2 write(stdout,'(3(a,i5))') 'n1by2=',n1by2,'n2by2=',n2by2,'n3by2=',n3by2 - allocate(psic_small(n1by2*n2by2*n3by2)) + allocate(psic_small(n1by2*n2by2*n3by2)) endif do ik=ikstart,ikstop @@ -1576,7 +1576,7 @@ subroutine write_plot do i=1,nr1s,2 idx = (k-1)*nr2s*nr1s + (j-1)*nr1s + i pos=pos+1 - psic_small(pos) = psic_all(idx) + psic_small(pos) = psic_all(idx) enddo enddo enddo @@ -1603,12 +1603,12 @@ subroutine write_plot do i=1,nr1s,2 idx = (k-1)*nr2s*nr1s + (j-1)*nr1s + i pos=pos+1 - psic_small(pos) = psic(idx) + psic_small(pos) = psic(idx) enddo enddo enddo endif - if(wvfn_formatted) then + if(wvfn_formatted) then if (reduce_unk) then write (iun_plot,'(2ES20.10)') (psic_small(j),j=1,n1by2*n2by2*n3by2) else @@ -1627,8 +1627,8 @@ subroutine write_plot if(ionode) close (unit=iun_plot) end do !ik - - if (reduce_unk) deallocate(psic_small) + + if (reduce_unk) deallocate(psic_small) #ifdef __PARA deallocate( psic_all ) @@ -1686,7 +1686,7 @@ subroutine write_parity ! opening the .unkg file ! iun_parity = find_free_unit() - if (ionode) then + if (ionode) then open (unit=iun_parity, file=TRIM(seedname)//".unkg",form='formatted') write(stdout,*)"Finding the 32 unkg's per band required for parity signature." endif @@ -1700,7 +1700,7 @@ subroutine write_parity enddo ! ! Count and identify the G vectors we will be extracting for each - ! cpu. + ! cpu. ! ig_idx=0 num_G = 0 @@ -1814,7 +1814,7 @@ subroutine write_parity ig_idx(num_G(mpime+1))=igv cycle endif - if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz + if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz num_G(mpime+1) = num_G(mpime+1) + 1 ig_idx(num_G(mpime+1))=igv cycle @@ -1878,9 +1878,9 @@ subroutine write_parity if (ionode) write(iun_parity,*) sum(num_G) if (sum(num_G) .ne. 32) call errore('write_parity', 'incorrect number of g-vectors extracted',1) - if (ionode) then + if (ionode) then write(stdout,*)' ...done' - write(stdout,*)'G-vector splitting:' + write(stdout,*)'G-vector splitting:' do i=1,nproc write(stdout,*)' cpu: ',i-1,' number g-vectors: ',num_G(i) enddo @@ -1941,7 +1941,7 @@ subroutine write_parity ! ! Write to file ! - do ibnd=1,nbnd + do ibnd=1,nbnd do igv=1,32 if (ionode) write(iun_parity,'(5i5,2f12.7)') ibnd, igv, nint(g_abc_gathered(1,igv)),& nint(g_abc_gathered(2,igv)),& @@ -1958,10 +1958,10 @@ subroutine write_parity deallocate(evc_sub_gathered) deallocate(g_abc_pre_gather) -end subroutine write_parity +end subroutine write_parity -subroutine wan2sic +subroutine wan2sic USE io_global, ONLY : stdout USE kinds, only : DP @@ -1974,8 +1974,8 @@ subroutine wan2sic use klist, only : nkstot, xk, wk use wannier - integer :: i, j, nn, ik, ibnd, iw, ikevc - complex(DP), allocatable :: orbital(:,:), orb(:,:), u_matrix(:,:,:) + integer :: i, j, nn, ik, ibnd, iw, ikevc + complex(DP), allocatable :: orbital(:,:), orb(:,:), u_matrix(:,:,:) open (20, file = TRIM(seedname)//".dat" , form = 'formatted', status = 'unknown') write(stdout,*) ' wannier plot ' @@ -2015,16 +2015,16 @@ subroutine wan2sic call davcio (orbital, nwordwann, iunatsicwfc, ikevc, +1) end do ! k-points - deallocate ( u_matrix) + deallocate ( u_matrix) write(stdout,*) ' dealloc u ' deallocate ( orbital) write(stdout,*) ' dealloc orbital ' deallocate ( orb ) write(stdout,*) ' dealloc orb ' ! -end subroutine wan2sic +end subroutine wan2sic -subroutine ylm_expansion +subroutine ylm_expansion USE io_global, ONLY : stdout use kinds, ONLY : DP USE random_numbers, ONLY : randy @@ -2058,14 +2058,14 @@ subroutine ylm_expansion !- define the u matrix that rotate the reference frame call set_u_matrix (xaxis(:,iw),zaxis(:,iw),u) - !- find rotated r-vectors + !- find rotated r-vectors rp(:,:) = matmul ( u(:,:) , r(:,:) ) !- set ylm funtion according to wannier90 (l,mr) indexing in the rotaterd points - call ylm_wannier(ylm_w,l_w(iw),mr_w(iw),rp,lmax2) + call ylm_wannier(ylm_w,l_w(iw),mr_w(iw),rp,lmax2) csph(:,iw) = matmul (mly(:,:), ylm_w(:)) -! write (stdout,*) +! write (stdout,*) ! write (stdout,'(2i4,2(2x,3f6.3))') l_w(iw), mr_w(iw), xaxis(:,iw), zaxis(:,iw) ! write (stdout,'(16i6)') (lm, lm=1,lmax2) ! write (stdout,'(16f6.3)') (csph(lm,iw), lm=1,lmax2) @@ -2101,7 +2101,7 @@ subroutine check_inverse(lmax2, ylm, mly) deallocate (uno) return end subroutine check_inverse - + subroutine set_u_matrix(x,z,u) use kinds, ONLY : DP use constants, ONLY : eps6 @@ -2135,16 +2135,16 @@ subroutine set_u_matrix(x,z,u) end subroutine set_u_matrix -subroutine ylm_wannier(ylm,l,mr,r,nr) +subroutine ylm_wannier(ylm,l,mr,r,nr) ! -! this routine returns in ylm(r) the values at the nr points r(1:3,1:nr) -! of the spherical harmonic identified by indices (l,mr) +! this routine returns in ylm(r) the values at the nr points r(1:3,1:nr) +! of the spherical harmonic identified by indices (l,mr) ! in table 3.1 of the wannierf90 specification. -! +! ! No reference to the particular ylm ordering internal to quantum-espresso -! is assumed. +! is assumed. ! -! If ordering in wannier90 code is changed or extended this should be the +! If ordering in wannier90 code is changed or extended this should be the ! only place to be modified accordingly ! use kinds, ONLY : DP @@ -2190,12 +2190,12 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) phi = sign( pi/2.d0,r(2,ir) ) end if - + if (l==0) then ! s orbital - ylm(ir) = s(cost,phi) + ylm(ir) = s(cost,phi) end if if (l==1) then ! p orbitals - if (mr==1) ylm(ir) = p_z(cost,phi) + if (mr==1) ylm(ir) = p_z(cost,phi) if (mr==2) ylm(ir) = px(cost,phi) if (mr==3) ylm(ir) = py(cost,phi) end if @@ -2216,13 +2216,13 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) if (mr==7) ylm(ir) = fy3x2my2(cost,phi) endif if (l==-1) then ! sp hybrids - if (mr==1) ylm(ir) = bs2 * ( s(cost,phi) + px(cost,phi) ) - if (mr==2) ylm(ir) = bs2 * ( s(cost,phi) - px(cost,phi) ) + if (mr==1) ylm(ir) = bs2 * ( s(cost,phi) + px(cost,phi) ) + if (mr==2) ylm(ir) = bs2 * ( s(cost,phi) - px(cost,phi) ) end if - if (l==-2) then ! sp2 hybrids + if (l==-2) then ! sp2 hybrids if (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi) if (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi) - if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) + if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) end if if (l==-3) then ! sp3 hybrids if (mr==1) ylm(ir) = 0.5d0*(s(cost,phi)+px(cost,phi)+py(cost,phi)+p_z(cost,phi)) @@ -2233,7 +2233,7 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) if (l==-4) then ! sp3d hybrids if (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi) if (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi) - if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) + if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) if (mr==4) ylm(ir) = bs2*p_z(cost,phi)+bs2*dz2(cost,phi) if (mr==5) ylm(ir) =-bs2*p_z(cost,phi)+bs2*dz2(cost,phi) end if @@ -2402,7 +2402,7 @@ end function fy3x2my2 subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) !----------------------------------------------------------------------- ! - ! This routine computes a table with the radial Fourier transform + ! This routine computes a table with the radial Fourier transform ! of the radial functions. ! USE kinds, ONLY : dp @@ -2427,13 +2427,13 @@ subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) ! compute the radial mesh ! do ir = 1, mesh_r - x = xmin + DBLE (ir - 1) * dx + x = xmin + DBLE (ir - 1) * dx r (ir) = exp (x) / alfa rij (ir) = dx * r (ir) enddo ! if (rvalue==1) func_r(:) = 2.d0 * alfa**(3.d0/2.d0) * exp(-alfa*r(:)) - if (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * & + if (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * & (2.0d0 - alfa*r(:)) * exp(-alfa*r(:)*0.5d0) if (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(2.0d0/3.0d0) * & (1.d0 - 1.5d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * & @@ -2452,5 +2452,3 @@ subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) deallocate (bes, func_r, r, rij, aux ) return end subroutine radialpart - - diff --git a/pwscf/v4.0/wannier.f90 b/pwscf/v4.0/wannier.f90 index 62a567b7f..3ddaca36c 100644 --- a/pwscf/v4.0/wannier.f90 +++ b/pwscf/v4.0/wannier.f90 @@ -37,7 +37,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -50,5 +50,3 @@ module wannier real(DP), allocatable :: eigval(:,:) end module wannier ! - - diff --git a/pwscf/v4.1/pw2wannier90.f90 b/pwscf/v4.1/pw2wannier90.f90 index d1e587449..d8ed3bdae 100644 --- a/pwscf/v4.1/pw2wannier90.f90 +++ b/pwscf/v4.1/pw2wannier90.f90 @@ -66,16 +66,16 @@ program pw2wannier90 ! ! Check of namelist variables ! - tmp_dir = TRIM(outdir) + tmp_dir = TRIM(outdir) ! back to all nodes end if ! - call mp_bcast(ios,ionode_id) + call mp_bcast(ios,ionode_id) if (ios /= 0) call errore( 'pw2wannier90', 'reading inputpp namelist', abs(ios)) ! ! broadcast input variable to all nodes ! - call mp_bcast(outdir,ionode_id) + call mp_bcast(outdir,ionode_id) call mp_bcast(tmp_dir,ionode_id) call mp_bcast(prefix,ionode_id) call mp_bcast(seedname,ionode_id) @@ -94,7 +94,7 @@ program pw2wannier90 logwann = .true. write(stdout,*) write(stdout,*) ' Reading nscf_save data' - call read_file + call read_file write(stdout,*) ! if (noncolin.and.gamma_only) call errore('pw2wannier90',& @@ -161,7 +161,7 @@ program pw2wannier90 write(stdout,*) ' ---------------' write(stdout,*) ' *** Compute M ' write(stdout,*) ' ---------------' - write(stdout,*) + write(stdout,*) call compute_mmn write(stdout,*) else @@ -204,7 +204,7 @@ program pw2wannier90 endif write(stdout,*) ' ------------' write(stdout,*) ' *** Stop pp ' - write(stdout,*) ' ------------' + write(stdout,*) ' ------------' write(stdout,*) call stop_pp ! @@ -327,7 +327,7 @@ subroutine setup_nnkp ! MP grid dimensions call find_mp_grid() - write(stdout,'(" - Number of atoms is (",i3,")")') nat + write(stdout,'(" - Number of atoms is (",i3,")")') nat #ifdef __WANLIB if (ionode) then @@ -358,9 +358,9 @@ subroutine setup_nnkp n_proj=n_wannier end if - allocate( gf(npwx,n_proj), csph(16,n_proj) ) + allocate( gf(npwx,n_proj), csph(16,n_proj) ) - write(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier + write(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier excluded_band(1:nbnd)=.false. nexband=0 @@ -368,7 +368,7 @@ subroutine setup_nnkp indexb=exclude_bands(ib) if (indexb>nbnd .or. indexb<0) then call errore('setup_nnkp',' wrong excluded band index ', 1) - elseif (indexb.eq.0) then + elseif (indexb.eq.0) then exit band_loop else nexband=nexband+1 @@ -409,7 +409,7 @@ subroutine setup_nnkp gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3) ig_(ik,ib) = 0 ig = 1 - do while (gg(ig) <= gg_ + eps6) + do while (gg(ig) <= gg_ + eps6) if ( (abs(g(1,ig)-g_(1)) < eps6) .and. & (abs(g(2,ig)-g_(2)) < eps6) .and. & (abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig @@ -425,13 +425,13 @@ subroutine setup_nnkp if (ig_check(ik,ib) ==0) & call errore('setup_nnkp', & ' g_kpb vector is not in the list of Gs', 100*ik+ib ) - end do - end do + end do + end do deallocate (ig_check) write(stdout,*) ' - All neighbours are found ' write(stdout,*) - + return end subroutine setup_nnkp ! @@ -515,7 +515,7 @@ subroutine find_mp_grid() mp_grid(2)=ii if ( (mp_grid(2).eq.0) .or. (mp_grid(3).eq.0) ) & - call errore('find_mp_grid',' one or more mp_grid dimensions is zero', 1) + call errore('find_mp_grid',' one or more mp_grid dimensions is zero', 1) mpg1=iknum/(mp_grid(2)*mp_grid(3)) @@ -571,11 +571,11 @@ subroutine read_nnkp endif nnbx=0 - + ! check the information from *.nnkp with the nscf_save data - write(stdout,*) ' Checking info from wannier.nnkp file' + write(stdout,*) ' Checking info from wannier.nnkp file' write(stdout,*) - + if (ionode) then ! read from ionode only call scan_file_to('real_lattice') @@ -629,7 +629,7 @@ subroutine read_nnkp abs(xx(3)-xk(3,i)).gt.eps6) then write(stdout,*) ' Something wrong! ' write(stdout,*) ' k-point ',i,' is wrong' - write(stdout,*) xx(1), xx(2), xx(3) + write(stdout,*) xx(1), xx(2), xx(3) write(stdout,*) xk(1,i), xk(2,i), xk(3,i) stop endif @@ -641,7 +641,7 @@ subroutine read_nnkp ! Broadcast call mp_bcast(rlatt,ionode_id) call mp_bcast(glatt,ionode_id) - + if (ionode) then ! read from ionode only call scan_file_to('projections') read(iun_nnkp,*) n_proj @@ -662,7 +662,7 @@ subroutine read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) - write(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier + write(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier if (ionode) then ! read from ionode only do iw=1,n_proj @@ -721,7 +721,7 @@ subroutine read_nnkp write(stdout,*) write(stdout,*) ' Reading data about k-point neighbours ' write(stdout,*) - + if (ionode) then do ik=1, iknum do ib = 1, nnb @@ -741,7 +741,7 @@ subroutine read_nnkp gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3) ig_(ik,ib) = 0 ig = 1 - do while (gg(ig) <= gg_ + eps6) + do while (gg(ig) <= gg_ + eps6) if ( (abs(g(1,ig)-g_(1)) < eps6) .and. & (abs(g(2,ig)-g_(2)) < eps6) .and. & (abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig @@ -796,8 +796,8 @@ subroutine scan_file_to (keyword) character(len=*) :: keyword character(len=80) :: line1, line2 ! -! by uncommenting the following line the file scan restarts every time -! from the beginning thus making the reading independent on the order +! by uncommenting the following line the file scan restarts every time +! from the beginning thus making the reading independent on the order ! of data-blocks ! rewind (iun_nnkp) ! @@ -874,7 +874,7 @@ subroutine compute_mmn if (gamma_only) allocate(aux2(npwx)) if (wan_mode.eq.'library') allocate(m_mat(num_bands,num_bands,nnb,iknum)) - + if (wan_mode.eq.'standalone') then iun_mmn = find_free_unit() if (ionode) open (unit=iun_mmn, file=TRIM(seedname)//".mmn",form='formatted') @@ -902,7 +902,7 @@ subroutine compute_mmn end if end if ! - ! qb is FT of Q(r) + ! qb is FT of Q(r) ! ! nbt = 0 ! do ik=1, iknum @@ -917,15 +917,15 @@ subroutine compute_mmn do ik=1,iknum do ib=1,nnb ind = ind + 1 - ikp = kpb(ik,ib) + ikp = kpb(ik,ib) ! g_(:) = REAL( g_kpb(:,ik,ib) ) call trnvect (g_, at, bg, 1) - dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik) + dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik) qg(ind) = dxk(1,ind)*dxk(1,ind)+dxk(2,ind)*dxk(2,ind)+dxk(3,ind)*dxk(3,ind) enddo ! write (stdout,'(i3,12f8.4)') ik, qg((ik-1)*nnb+1:ik*nnb) - enddo + enddo ! ! USPP ! @@ -938,15 +938,15 @@ subroutine compute_mmn qg(:) = sqrt(qg(:)) * tpiba ! do nt = 1, ntyp - if (upf(nt)%tvanp ) then + if (upf(nt)%tvanp ) then do ih = 1, nh (nt) do jh = 1, nh (nt) CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm) qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt) - enddo - enddo - endif - enddo + enddo + enddo + endif + enddo ! deallocate (qg, qgm, ylm ) ! @@ -977,7 +977,7 @@ subroutine compute_mmn ind = 0 do ik=1,iknum write (stdout,'(i8)') ik - ikevc = ik + ikstart - 1 + ikevc = ik + ikstart - 1 ! if(noncolin) then ! call davcio (evc_nc, nwordwfc, iunwfc, ikevc, -1 ) ! else @@ -988,9 +988,9 @@ subroutine compute_mmn do loop=1,nbnd do loop2=1,nbnd ! spin=ZDOTC (npw, evc_nc(1,1,loop2),1,evc_nc(1,1,loop),1) - & -! ZDOTC (npw, evc_nc(1,2,loop2),1,evc_nc(1,2,loop),1) +! ZDOTC (npw, evc_nc(1,2,loop2),1,evc_nc(1,2,loop),1) spin=ZDOTC (npw, evc(1,loop2),1,evc(1,loop),1) - & - ZDOTC (npw, evc(npwx+1,loop2),1,evc(npwx+1,loop),1) + ZDOTC (npw, evc(npwx+1,loop2),1,evc(npwx+1,loop),1) call mp_sum(spin, intra_pool_comm) if (ionode) write(iun_spn,'(3i7,2es22.12)') loop2,loop, ik,spin end do @@ -1002,12 +1002,12 @@ subroutine compute_mmn ! if(any_uspp) then call init_us_2 (npw, igk, xk(1,ik), vkb) - ! below we compute the product of beta functions with |psi> + ! below we compute the product of beta functions with |psi> if (gamma_only) then call calbec (npw, vkb, evc, rbecp) else call calbec (npw, vkb, evc, becp) - end if + end if end if ! ! @@ -1032,7 +1032,7 @@ subroutine compute_mmn ! if(any_uspp) then call init_us_2 (npwq, igkq, xk(1,ikp), vkb) - ! below we compute the product of beta functions with |psi> + ! below we compute the product of beta functions with |psi> if (gamma_only) then call calbec ( npwq, vkb, evcq, rbecp2 ) else @@ -1041,7 +1041,7 @@ subroutine compute_mmn end if ! ! - Mkb(:,:) = (0.0d0,0.0d0) + Mkb(:,:) = (0.0d0,0.0d0) ! if (any_uspp) then ijkb0 = 0 @@ -1049,7 +1049,7 @@ subroutine compute_mmn if ( upf(nt)%tvanp ) then do na = 1, nat ! - arg = DOT_PRODUCT( dxk(:,ind), tau(:,na) ) * tpi + arg = DOT_PRODUCT( dxk(:,ind), tau(:,na) ) * tpi phase1 = CMPLX ( COS(arg), -SIN(arg) ) ! if ( ityp(na) == nt ) then @@ -1065,14 +1065,14 @@ subroutine compute_mmn if (excluded_band(n)) cycle Mkb(m,n) = Mkb(m,n) + & phase1 * qb(ih,jh,nt,ind) * & - rbecp(ikb,m) * rbecp2(jkb,n) + rbecp(ikb,m) * rbecp2(jkb,n) enddo else do n=1,nbnd if (excluded_band(n)) cycle Mkb(m,n) = Mkb(m,n) + & phase1 * qb(ih,jh,nt,ind) * & - CONJG( becp(ikb,m) ) * becp2(jkb,n) + CONJG( becp(ikb,m) ) * becp2(jkb,n) enddo endif enddo ! m @@ -1080,7 +1080,7 @@ subroutine compute_mmn enddo !jh ijkb0 = ijkb0 + nh(nt) endif !ityp - enddo !nat + enddo !nat else !tvanp do na = 1, nat if ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) @@ -1126,7 +1126,7 @@ subroutine compute_mmn aa = 0.d0 ! ! Mkb(m,n) = Mkb(m,n) + \sum_{ijI} qb_{ij}^I * e^-i(b*tau_I) - ! < beta_j,k2 | psi_n,k2 > + ! < beta_j,k2 | psi_n,k2 > ! if (gamma_only) then do n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case @@ -1176,13 +1176,13 @@ subroutine compute_mmn endif enddo enddo - + end do !ib end do !ik if (ionode .and. wan_mode.eq.'standalone') close (iun_mmn) if (ionode .and. write_spn .and. noncolin) close (iun_spn) -! +! if (gamma_only) deallocate(aux2) deallocate (Mkb, dxk, phase, igkq) if(noncolin) then @@ -1248,7 +1248,7 @@ subroutine compute_amn !call read_gf_definition.....> this is done at the beging - any_uspp =ANY (upf(1:ntyp)%tvanp) + any_uspp =ANY (upf(1:ntyp)%tvanp) if(any_uspp .and. noncolin) call errore('pw2wannier90',& 'NCLS calculation not implimented with USP',1) @@ -1263,10 +1263,10 @@ subroutine compute_amn write (stdout,*) "AMN" if (wan_mode.eq.'standalone') then - CALL date_and_tim( cdate, ctime ) + CALL date_and_tim( cdate, ctime ) header='Created on '//cdate//' at '//ctime if (ionode) then - write (iun_amn,*) header + write (iun_amn,*) header write (iun_amn,*) nbnd-nexband, iknum, n_wannier endif endif @@ -1305,7 +1305,7 @@ subroutine compute_amn call calbec ( npw, vkb, gf, becp, n_proj ) end if ! and we use it for the product S|trial_func> - call s_psi (npwx, npw, n_proj, gf, sgf) + call s_psi (npwx, npw, n_proj, gf, sgf) else sgf(:,:) = gf(:,:) endif @@ -1315,7 +1315,7 @@ subroutine compute_amn do ipol=1,npol istart = (ipol-1)*npwx + 1 do iw = 1,n_proj - ibnd1 = 0 + ibnd1 = 0 do ibnd = 1,nbnd if (excluded_band(ibnd)) cycle amn=(0.0_dp,0.0_dp) @@ -1335,14 +1335,14 @@ subroutine compute_amn end do else do iw = 1,n_proj - ibnd1 = 0 + ibnd1 = 0 do ibnd = 1,nbnd if (excluded_band(ibnd)) cycle if (gamma_only) then amn = 2.0_dp*DDOT(2*npw,evc(1,ibnd),1,sgf(1,iw),1) if (gstart==2) amn = amn - real(conjg(evc(1,ibnd))*sgf(1,iw)) else - amn = ZDOTC(npw,evc(1,ibnd),1,sgf(1,iw),1) + amn = ZDOTC(npw,evc(1,ibnd),1,sgf(1,iw),1) end if call mp_sum(amn, intra_pool_comm) ibnd1=ibnd1+1 @@ -1358,8 +1358,8 @@ subroutine compute_amn end if end do ! k-points deallocate (sgf,csph) - if(any_uspp) then - if (gamma_only) then + if(any_uspp) then + if (gamma_only) then deallocate (rbecp) else deallocate (becp) @@ -1367,7 +1367,7 @@ subroutine compute_amn end if ! if (ionode .and. wan_mode.eq.'standalone') close (iun_amn) - + write(stdout,*) write(stdout,*) ' AMN calculated' @@ -1384,7 +1384,7 @@ subroutine generate_guiding_functions(ik) use gvect, only : ig1, ig2, ig3, g, gstart use cell_base, ONLY : tpiba2, omega, tpiba use wannier - use klist, only : xk + use klist, only : xk USE cell_base, ONLY : bg use mp, only : mp_sum use mp_global, only : intra_pool_comm @@ -1397,7 +1397,7 @@ subroutine generate_guiding_functions(ik) real(DP) :: arg, anorm, fac, alpha_w2, yy, alfa, DDOT complex(DP) :: ZDOTC, kphase, lphase, gff, lph real(DP), allocatable :: gk(:,:), qg(:), ylm(:,:), radial(:,:) - complex(DP), allocatable :: sk(:) + complex(DP), allocatable :: sk(:) ! allocate( gk(3,npw), qg(npw), ylm(npw,lmax2), sk(npw), radial(npw,0:lmax) ) ! @@ -1416,7 +1416,7 @@ subroutine generate_guiding_functions(ik) ! gf(:,iw) = (0.d0,0.d0) - call radialpart(npw, qg, alpha_w(iw), r_w(iw), lmax, radial) + call radialpart(npw, qg, alpha_w(iw), r_w(iw), lmax, radial) do lm = 1, lmax2 if ( abs(csph(lm,iw)) < eps8 ) cycle @@ -1431,9 +1431,9 @@ subroutine generate_guiding_functions(ik) iig = igk(ig) arg = ( gk(1,ig)*center_w(1,iw) + gk(2,ig)*center_w(2,iw) + & gk(3,ig)*center_w(3,iw) ) * tpi - ! center_w are cartesian coordinates in units of alat + ! center_w are cartesian coordinates in units of alat sk(ig) = CMPLX(cos(arg), -sin(arg) ) - gf(ig,iw) = gf(ig,iw) * sk(ig) + gf(ig,iw) = gf(ig,iw) * sk(ig) end do if (gamma_only) then anorm = 2.0_dp*DDOT(2*npw,gf(1,iw),1,gf(1,iw),1) @@ -1505,9 +1505,9 @@ subroutine write_plot integer ik, ibnd, ibnd1, ikevc, i1, j, spin character*20 wfnname - ! aam: 1/5/06: for writing smaller unk files + ! aam: 1/5/06: for writing smaller unk files integer :: n1by2,n2by2,n3by2,i,k,idx,pos - COMPLEX(DP),allocatable :: psic_small(:) + COMPLEX(DP),allocatable :: psic_small(:) !-------------------------------------------! #ifdef __PARA @@ -1524,7 +1524,7 @@ subroutine write_plot write(stdout,'(3(a,i5))') 'nr1s =',nr1s,'nr2s=',nr2s,'nr3s=',nr3s n1by2=(nr1s+1)/2;n2by2=(nr2s+1)/2;n3by2=(nr3s+1)/2 write(stdout,'(3(a,i5))') 'n1by2=',n1by2,'n2by2=',n2by2,'n3by2=',n3by2 - allocate(psic_small(n1by2*n2by2*n3by2)) + allocate(psic_small(n1by2*n2by2*n3by2)) endif do ik=ikstart,ikstop @@ -1576,7 +1576,7 @@ subroutine write_plot do i=1,nr1s,2 idx = (k-1)*nr2s*nr1s + (j-1)*nr1s + i pos=pos+1 - psic_small(pos) = psic_all(idx) + psic_small(pos) = psic_all(idx) enddo enddo enddo @@ -1603,12 +1603,12 @@ subroutine write_plot do i=1,nr1s,2 idx = (k-1)*nr2s*nr1s + (j-1)*nr1s + i pos=pos+1 - psic_small(pos) = psic(idx) + psic_small(pos) = psic(idx) enddo enddo enddo endif - if(wvfn_formatted) then + if(wvfn_formatted) then if (reduce_unk) then write (iun_plot,'(2ES20.10)') (psic_small(j),j=1,n1by2*n2by2*n3by2) else @@ -1627,8 +1627,8 @@ subroutine write_plot if(ionode) close (unit=iun_plot) end do !ik - - if (reduce_unk) deallocate(psic_small) + + if (reduce_unk) deallocate(psic_small) #ifdef __PARA deallocate( psic_all ) @@ -1686,7 +1686,7 @@ subroutine write_parity ! opening the .unkg file ! iun_parity = find_free_unit() - if (ionode) then + if (ionode) then open (unit=iun_parity, file=TRIM(seedname)//".unkg",form='formatted') write(stdout,*)"Finding the 32 unkg's per band required for parity signature." endif @@ -1700,7 +1700,7 @@ subroutine write_parity enddo ! ! Count and identify the G vectors we will be extracting for each - ! cpu. + ! cpu. ! ig_idx=0 num_G = 0 @@ -1814,7 +1814,7 @@ subroutine write_parity ig_idx(num_G(mpime+1))=igv cycle endif - if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz + if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz num_G(mpime+1) = num_G(mpime+1) + 1 ig_idx(num_G(mpime+1))=igv cycle @@ -1878,9 +1878,9 @@ subroutine write_parity if (ionode) write(iun_parity,*) sum(num_G) if (sum(num_G) .ne. 32) call errore('write_parity', 'incorrect number of g-vectors extracted',1) - if (ionode) then + if (ionode) then write(stdout,*)' ...done' - write(stdout,*)'G-vector splitting:' + write(stdout,*)'G-vector splitting:' do i=1,nproc write(stdout,*)' cpu: ',i-1,' number g-vectors: ',num_G(i) enddo @@ -1941,7 +1941,7 @@ subroutine write_parity ! ! Write to file ! - do ibnd=1,nbnd + do ibnd=1,nbnd do igv=1,32 if (ionode) write(iun_parity,'(5i5,2f12.7)') ibnd, igv, nint(g_abc_gathered(1,igv)),& nint(g_abc_gathered(2,igv)),& @@ -1958,10 +1958,10 @@ subroutine write_parity deallocate(evc_sub_gathered) deallocate(g_abc_pre_gather) -end subroutine write_parity +end subroutine write_parity -subroutine wan2sic +subroutine wan2sic USE io_global, ONLY : stdout USE kinds, only : DP @@ -1974,8 +1974,8 @@ subroutine wan2sic use klist, only : nkstot, xk, wk use wannier - integer :: i, j, nn, ik, ibnd, iw, ikevc - complex(DP), allocatable :: orbital(:,:), orb(:,:), u_matrix(:,:,:) + integer :: i, j, nn, ik, ibnd, iw, ikevc + complex(DP), allocatable :: orbital(:,:), orb(:,:), u_matrix(:,:,:) open (20, file = TRIM(seedname)//".dat" , form = 'formatted', status = 'unknown') write(stdout,*) ' wannier plot ' @@ -2015,16 +2015,16 @@ subroutine wan2sic call davcio (orbital, nwordwann, iunatsicwfc, ikevc, +1) end do ! k-points - deallocate ( u_matrix) + deallocate ( u_matrix) write(stdout,*) ' dealloc u ' deallocate ( orbital) write(stdout,*) ' dealloc orbital ' deallocate ( orb ) write(stdout,*) ' dealloc orb ' ! -end subroutine wan2sic +end subroutine wan2sic -subroutine ylm_expansion +subroutine ylm_expansion USE io_global, ONLY : stdout use kinds, ONLY : DP USE random_numbers, ONLY : randy @@ -2058,14 +2058,14 @@ subroutine ylm_expansion !- define the u matrix that rotate the reference frame call set_u_matrix (xaxis(:,iw),zaxis(:,iw),u) - !- find rotated r-vectors + !- find rotated r-vectors rp(:,:) = matmul ( u(:,:) , r(:,:) ) !- set ylm funtion according to wannier90 (l,mr) indexing in the rotaterd points - call ylm_wannier(ylm_w,l_w(iw),mr_w(iw),rp,lmax2) + call ylm_wannier(ylm_w,l_w(iw),mr_w(iw),rp,lmax2) csph(:,iw) = matmul (mly(:,:), ylm_w(:)) -! write (stdout,*) +! write (stdout,*) ! write (stdout,'(2i4,2(2x,3f6.3))') l_w(iw), mr_w(iw), xaxis(:,iw), zaxis(:,iw) ! write (stdout,'(16i6)') (lm, lm=1,lmax2) ! write (stdout,'(16f6.3)') (csph(lm,iw), lm=1,lmax2) @@ -2101,7 +2101,7 @@ subroutine check_inverse(lmax2, ylm, mly) deallocate (uno) return end subroutine check_inverse - + subroutine set_u_matrix(x,z,u) use kinds, ONLY : DP use constants, ONLY : eps6 @@ -2135,16 +2135,16 @@ subroutine set_u_matrix(x,z,u) end subroutine set_u_matrix -subroutine ylm_wannier(ylm,l,mr,r,nr) +subroutine ylm_wannier(ylm,l,mr,r,nr) ! -! this routine returns in ylm(r) the values at the nr points r(1:3,1:nr) -! of the spherical harmonic identified by indices (l,mr) +! this routine returns in ylm(r) the values at the nr points r(1:3,1:nr) +! of the spherical harmonic identified by indices (l,mr) ! in table 3.1 of the wannierf90 specification. -! +! ! No reference to the particular ylm ordering internal to quantum-espresso -! is assumed. +! is assumed. ! -! If ordering in wannier90 code is changed or extended this should be the +! If ordering in wannier90 code is changed or extended this should be the ! only place to be modified accordingly ! use kinds, ONLY : DP @@ -2190,12 +2190,12 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) phi = sign( pi/2.d0,r(2,ir) ) end if - + if (l==0) then ! s orbital - ylm(ir) = s(cost,phi) + ylm(ir) = s(cost,phi) end if if (l==1) then ! p orbitals - if (mr==1) ylm(ir) = p_z(cost,phi) + if (mr==1) ylm(ir) = p_z(cost,phi) if (mr==2) ylm(ir) = px(cost,phi) if (mr==3) ylm(ir) = py(cost,phi) end if @@ -2216,13 +2216,13 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) if (mr==7) ylm(ir) = fy3x2my2(cost,phi) endif if (l==-1) then ! sp hybrids - if (mr==1) ylm(ir) = bs2 * ( s(cost,phi) + px(cost,phi) ) - if (mr==2) ylm(ir) = bs2 * ( s(cost,phi) - px(cost,phi) ) + if (mr==1) ylm(ir) = bs2 * ( s(cost,phi) + px(cost,phi) ) + if (mr==2) ylm(ir) = bs2 * ( s(cost,phi) - px(cost,phi) ) end if - if (l==-2) then ! sp2 hybrids + if (l==-2) then ! sp2 hybrids if (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi) if (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi) - if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) + if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) end if if (l==-3) then ! sp3 hybrids if (mr==1) ylm(ir) = 0.5d0*(s(cost,phi)+px(cost,phi)+py(cost,phi)+p_z(cost,phi)) @@ -2233,7 +2233,7 @@ subroutine ylm_wannier(ylm,l,mr,r,nr) if (l==-4) then ! sp3d hybrids if (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi) if (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi) - if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) + if (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi) if (mr==4) ylm(ir) = bs2*p_z(cost,phi)+bs2*dz2(cost,phi) if (mr==5) ylm(ir) =-bs2*p_z(cost,phi)+bs2*dz2(cost,phi) end if @@ -2402,7 +2402,7 @@ end function fy3x2my2 subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) !----------------------------------------------------------------------- ! - ! This routine computes a table with the radial Fourier transform + ! This routine computes a table with the radial Fourier transform ! of the radial functions. ! USE kinds, ONLY : dp @@ -2427,13 +2427,13 @@ subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) ! compute the radial mesh ! do ir = 1, mesh_r - x = xmin + DBLE (ir - 1) * dx + x = xmin + DBLE (ir - 1) * dx r (ir) = exp (x) / alfa rij (ir) = dx * r (ir) enddo ! if (rvalue==1) func_r(:) = 2.d0 * alfa**(3.d0/2.d0) * exp(-alfa*r(:)) - if (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * & + if (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * & (2.0d0 - alfa*r(:)) * exp(-alfa*r(:)*0.5d0) if (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(2.0d0/3.0d0) * & (1.d0 - 1.5d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * & @@ -2452,5 +2452,3 @@ subroutine radialpart(ng, q, alfa, rvalue, lmax, radial) deallocate (bes, func_r, r, rij, aux ) return end subroutine radialpart - - diff --git a/pwscf/v4.1/wannier.f90 b/pwscf/v4.1/wannier.f90 index 62a567b7f..3ddaca36c 100644 --- a/pwscf/v4.1/wannier.f90 +++ b/pwscf/v4.1/wannier.f90 @@ -37,7 +37,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -50,5 +50,3 @@ module wannier real(DP), allocatable :: eigval(:,:) end module wannier ! - - diff --git a/pwscf/v5.0/pw2wannier90.f90 b/pwscf/v5.0/pw2wannier90.f90 index 7ee7c6265..b94256fb4 100644 --- a/pwscf/v5.0/pw2wannier90.f90 +++ b/pwscf/v5.0/pw2wannier90.f90 @@ -11,12 +11,12 @@ ! Arash Mostofi - gamma point and transport things ! Timo Thonhauser, Graham Lopez, Ivo Souza ! uHu, uIu terms for orbital magnetisation -! please send bugs and comments to +! please send bugs and comments to ! Jonathan Yates and Arash Mostofi ! ! Known limitations: ! spinors and orbital magnetisation term are not -! yet inplimented for ultrasofts or PAW +! yet inplimented for ultrasofts or PAW ! ! ! @@ -36,7 +36,7 @@ module wannier iun_uIu !ivo ! end change Lopez, Thonhauser, Souza integer :: n_wannier !number of WF - integer :: n_proj !number of projection + integer :: n_proj !number of projection complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier) integer :: ispinw, ikstart, ikstop, iknum character(LEN=15) :: wan_mode ! running mode @@ -60,7 +60,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -129,7 +129,7 @@ PROGRAM pw2wannier90 ! set default values for variables in namelist ! CALL get_env( 'ESPRESSO_TMPDIR', outdir ) - IF ( trim( outdir ) == ' ' ) outdir = './' + IF ( trim( outdir ) == ' ' ) outdir = './' prefix = ' ' seedname = 'wannier' spin_component = 'none' @@ -281,7 +281,7 @@ PROGRAM pw2wannier90 write(stdout,*) ' -----------------------------------' write(stdout,*) ' *** Non-collinear calculation is ' write(stdout,*) ' required for spin ' - write(stdout,*) ' term to be computed ' + write(stdout,*) ' term to be computed ' write(stdout,*) ' -----------------------------------' endif IF(write_uHu.or.write_uIu) THEN @@ -674,7 +674,7 @@ SUBROUTINE read_nnkp USE wannier IMPLICIT NONE - ! + ! INTEGER, EXTERNAL :: find_free_unit ! real(DP) :: g_(3), gg_ @@ -799,7 +799,7 @@ SUBROUTINE read_nnkp CALL scan_file_to('projections',found) if(.not.found) then WRITE(stdout,*) ' Could not find projections block in '//trim(seedname)//'.nnkp' - STOP + STOP endif endif READ(iun_nnkp,*) n_proj @@ -822,7 +822,7 @@ SUBROUTINE read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) if(noncolin.and..not.old_spinor_proj) then - ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) + ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif WRITE(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier @@ -1032,7 +1032,7 @@ SUBROUTINE compute_mmn INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt INTEGER :: ikevc, ikpevcq, s, counter COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) real(DP), ALLOCATABLE :: qg(:), ylm(:,:), dxk(:,:) @@ -1322,7 +1322,7 @@ SUBROUTINE compute_mmn ENDDO !ib ENDDO !ik - + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn) IF (gamma_only) DEALLOCATE(aux2) @@ -1422,7 +1422,7 @@ SUBROUTINE compute_spin IF (ionode) then iun_spn = find_free_unit() CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(spn_formatted) then OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted') WRITE (iun_spn,*) header !ivo @@ -1478,8 +1478,8 @@ SUBROUTINE compute_spin else ! fast unformatted way write(iun_spn) ((spn(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2)) endif - endif ! end of root activity - + endif ! end of root activity + ENDIF @@ -1539,7 +1539,7 @@ SUBROUTINE compute_orb INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt INTEGER :: ikevc, ikpevcq, s, counter COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) real(DP), ALLOCATABLE :: qg(:), ylm(:,:) @@ -1597,8 +1597,8 @@ SUBROUTINE compute_orb !==================================================================== ! ! The following code was inserted by Timo Thonhauser, Ivo Souza, and - ! Graham Lopez in order to calculate the matrix elements - ! necessary for the Wannier interpolation + ! Graham Lopez in order to calculate the matrix elements + ! necessary for the Wannier interpolation ! of the orbital magnetization ! !==================================================================== @@ -1615,40 +1615,40 @@ SUBROUTINE compute_orb ! allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),& evc_b2(npol*npwx,nbnd),& - evc_aux(npol*npwx,nbnd)) + evc_aux(npol*npwx,nbnd)) ! if(write_uHu) then allocate(H_evc(npol*npwx,nbnd)) - write(stdout,*) + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uHu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uhu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uHu_formatted) then open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED') - write (iun_uhu,*) header + write (iun_uhu,*) header write (iun_uhu,*) nbnd, iknum, nnb else open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED') - write (iun_uhu) header + write (iun_uhu) header write (iun_uhu) nbnd, iknum, nnb endif endif endif - if(write_uIu) then - write(stdout,*) + if(write_uIu) then + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uIu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uIu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uIu_formatted) then open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED') write (iun_uIu,*) header @@ -1703,20 +1703,20 @@ SUBROUTINE compute_orb psic_nc(nls (igk_b2(1:npw_b2) ),ipol ) = evc_b2(istart:iend, n) !ivo igk_b1, npw_b1 --> igk_b2, npw_b2 ! multiply by phase in real space - '1' unless neighbor is in a bordering BZ call invfft ('Wave', psic_nc(:,ipol), dffts) - psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result iend=istart+npw-1 - evc_aux(istart:iend,n) = psic_nc(nls (igk(1:npw) ),ipol ) + evc_aux(istart:iend,n) = psic_nc(nls (igk(1:npw) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b2 on RHS. Do you agree?! - psic(nls (igk_b2(1:npw_b2) ) ) = evc_b2(1:npw_b2, n) + psic(nls (igk_b2(1:npw_b2) ) ) = evc_b2(1:npw_b2, n) call invfft ('Wave', psic, dffts) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - evc_aux(1:npw,n) = psic(nls (igk(1:npw) ) ) + evc_aux(1:npw,n) = psic(nls (igk(1:npw) ) ) end if end do !n @@ -1758,25 +1758,25 @@ SUBROUTINE compute_orb ! psic_nc = ( 0.0D0, 0.0D0 ) !ivo istart=(ipol-1)*npwx+1 iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1 - psic_nc(nls (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 + psic_nc(nls (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 ! multiply by phase in real space - '1' unless neighbor is in a different BZ call invfft ('Wave', psic_nc(:,ipol), dffts) !psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * conjg(phase(1:nrxxs)) psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result - aux_nc(1:npw,ipol) = psic_nc(nls (igk(1:npw) ),ipol ) + aux_nc(1:npw,ipol) = psic_nc(nls (igk(1:npw) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 aux = ( 0.0D0 ) psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b1 on RHS. Do you agree?! - psic(nls (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + psic(nls (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 call invfft ('Wave', psic, dffts) - !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - aux(1:npw) = psic(nls (igk(1:npw) ) ) + aux(1:npw) = psic(nls (igk(1:npw) ) ) end if ! @@ -1787,7 +1787,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = ZDOTC (npw, aux_nc(1,1),1,H_evc(1,n),1) + & ZDOTC (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1) - else + else mmn = ZDOTC (npw, aux,1,H_evc(1,n),1) end if mmn = mmn * rytoev ! because wannier90 works in eV @@ -1803,7 +1803,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = ZDOTC (npw, aux_nc(1,1),1,evc_aux(1,n),1) + & ZDOTC (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1) - else + else mmn = ZDOTC (npw, aux,1,evc_aux(1,n),1) end if call mp_sum(mmn, intra_pool_comm) @@ -1883,7 +1883,7 @@ SUBROUTINE compute_orb ! ! ! - + IF (gamma_only) DEALLOCATE(aux2) DEALLOCATE (phase) IF(noncolin) THEN @@ -2072,7 +2072,7 @@ SUBROUTINE compute_amn ENDDO else ! general routine - ! for quantisation axis (a,b,c) + ! for quantisation axis (a,b,c) ! 'up' eigenvector is 1/sqrt(1+c) [c+1,a+ib] ! 'down' eigenvector is 1/sqrt(1-c) [c-1,a+ib] if(spin_eig(iw)==1) then @@ -2463,7 +2463,7 @@ SUBROUTINE write_parity kgamma=1 ELSE ! NP: "down" component kgamma=2 - ENDIF + ENDIF ENDIF ! ! building the evc array corresponding to the Gamma point @@ -3302,5 +3302,3 @@ SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial) DEALLOCATE (bes, func_r, r, rij, aux ) RETURN END SUBROUTINE radialpart - - diff --git a/pwscf/v5.1/README b/pwscf/v5.1/README index 707f859c4..d6f4a8917 100644 --- a/pwscf/v5.1/README +++ b/pwscf/v5.1/README @@ -1,6 +1,5 @@ Quantum ESPRESSO 5.1.x already contains the most up-to-date version -of the pw2wannier90.f90 interface. +of the pw2wannier90.f90 interface. Just compile the post-processing tools of Quantum ESPRESSO (make pp) and use the interface that is provided in the official distribution. - diff --git a/pwscf/v6.0/pw2wannier90.f90 b/pwscf/v6.0/pw2wannier90.f90 index 3a1113e4a..2b0da988c 100644 --- a/pwscf/v6.0/pw2wannier90.f90 +++ b/pwscf/v6.0/pw2wannier90.f90 @@ -11,7 +11,7 @@ ! Arash Mostofi - gamma point and transport things ! Timo Thonhauser, Graham Lopez, Ivo Souza ! uHu, uIu terms for orbital magnetisation -! please send bugs and comments to +! please send bugs and comments to ! Jonathan Yates and Arash Mostofi ! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs ! @@ -35,10 +35,10 @@ module wannier iun_uIu !ivo ! end change Lopez, Thonhauser, Souza integer :: n_wannier !number of WF - integer :: n_proj !number of projection + integer :: n_proj !number of projection complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier) - complex(DP), allocatable :: gf_spinor(:,:) - complex(DP), allocatable :: sgf_spinor(:,:) + complex(DP), allocatable :: gf_spinor(:,:) + complex(DP), allocatable :: sgf_spinor(:,:) integer :: ispinw, ikstart, ikstop, iknum character(LEN=15) :: wan_mode ! running mode logical :: logwann, wvfn_formatted, write_unk, write_eig, & @@ -64,7 +64,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -314,7 +314,7 @@ PROGRAM pw2wannier90 write(stdout,*) ' -----------------------------------' write(stdout,*) ' *** Non-collinear calculation is ' write(stdout,*) ' required for spin ' - write(stdout,*) ' term to be computed ' + write(stdout,*) ' term to be computed ' write(stdout,*) ' -----------------------------------' endif IF(write_uHu.or.write_uIu) THEN @@ -739,7 +739,7 @@ SUBROUTINE read_nnkp USE wannier IMPLICIT NONE - ! + ! INTEGER, EXTERNAL :: find_free_unit ! real(DP) :: g_(3), gg_ @@ -878,18 +878,18 @@ SUBROUTINE read_nnkp CALL mp_bcast(old_spinor_proj,ionode_id, world_comm) IF(old_spinor_proj)THEN - WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') - WRITE(stdout,'(" The pw.x calculation wa done with non-collinear spin ")') - WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') - WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') -! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') -! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') - WRITE(stdout,'(/," ****** end WARNING ****** ",//)') + WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') + WRITE(stdout,'(" The pw.x calculation wa done with non-collinear spin ")') + WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') + WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') +! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') +! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') + WRITE(stdout,'(/," ****** end WARNING ****** ",//)') ! CALL errore("pw2wannier90","Spinorbit without spinor=T",1) - ENDIF + ENDIF ! It is not clear if the next instruction is required or not, it probably depend - ! on the version of wannier90 that was used to generate the nnkp file: + ! on the version of wannier90 that was used to generate the nnkp file: IF(old_spinor_proj) THEN n_wannier=n_proj*2 ELSE @@ -902,7 +902,7 @@ SUBROUTINE read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) if(noncolin.and..not.old_spinor_proj) then - ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) + ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif WRITE(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier @@ -1242,7 +1242,7 @@ SUBROUTINE compute_dmn INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt, nir INTEGER :: ikevc, ikpevcq, s, counter, iun_dmn, ig, igp, ip, jp, np, iw, jw COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:),sr(:,:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), phs(:,:) real(DP), ALLOCATABLE :: qg(:), workg(:) @@ -1693,7 +1693,7 @@ SUBROUTINE compute_dmn ! compute the phase phase(:) = (0.d0,0.d0) ! missing phase G of above is given here and below. - IF(iks2g(ik,isym) >= 0) phase(nls(iks2g(ik,isym)))=(1d0,0d0) + IF(iks2g(ik,isym) >= 0) phase(nls(iks2g(ik,isym)))=(1d0,0d0) CALL invfft ('Wave', phase, dffts) do n=1,nbnd if(excluded_band(n)) cycle @@ -1899,7 +1899,7 @@ SUBROUTINE compute_mmn CALL start_clock( 'compute_mmn' ) - + any_uspp = any(upf(1:ntyp)%tvanp) ALLOCATE( phase(dffts%nnr) ) @@ -2207,7 +2207,7 @@ SUBROUTINE compute_mmn ENDDO !ib ENDDO !ik DEALLOCATE(workg) - + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn) IF (gamma_only) DEALLOCATE(aux2) @@ -2327,7 +2327,7 @@ SUBROUTINE compute_spin IF (ionode) then iun_spn = find_free_unit() CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(spn_formatted) then OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted') WRITE (iun_spn,*) header !ivo @@ -2383,7 +2383,7 @@ SUBROUTINE compute_spin sigma_y_aug = (0.0d0, 0.0d0) sigma_z_aug = (0.0d0, 0.0d0) ijkb0 = 0 - + DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat @@ -2417,7 +2417,7 @@ SUBROUTINE compute_spin be_m(ih, is1) = becp%nc(ikb, is1, m) ENDDO ENDIF - ENDDO + ENDDO DO ih = 1, nh(np) DO jh = 1, nh(np) sigma_x_aug = sigma_x_aug & @@ -2432,7 +2432,7 @@ SUBROUTINE compute_spin sigma_z_aug = sigma_z_aug & + qq(ih,jh,np) * ( be_m(jh,1)*conjg(be_n(ih,1)) - be_m(jh,2)*conjg(be_n(ih,2)) ) ENDDO - ENDDO + ENDDO ijkb0 = ijkb0 + nh(np) ENDIF ENDDO @@ -2441,11 +2441,11 @@ SUBROUTINE compute_spin IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np) ENDDO ENDIF - ENDDO + ENDDO spn_aug(1, counter) = sigma_x_aug spn_aug(2, counter) = sigma_y_aug spn_aug(3, counter) = sigma_z_aug - endif + endif ENDDO ENDDO if(ionode) then ! root node for i/o @@ -2455,15 +2455,15 @@ SUBROUTINE compute_spin do n=1,m counter=counter+1 do s=1,3 - write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) + write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) enddo enddo enddo else ! fast unformatted way write(iun_spn) ((spn(s,m) + spn_aug(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2)) endif - endif ! end of root activity - + endif ! end of root activity + ENDIF @@ -2527,7 +2527,7 @@ SUBROUTINE compute_orb INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt INTEGER :: ikevc, ikpevcq, s, counter COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) real(DP), ALLOCATABLE :: qg(:), ylm(:,:), workg(:) @@ -2585,8 +2585,8 @@ SUBROUTINE compute_orb !==================================================================== ! ! The following code was inserted by Timo Thonhauser, Ivo Souza, and - ! Graham Lopez in order to calculate the matrix elements - ! necessary for the Wannier interpolation + ! Graham Lopez in order to calculate the matrix elements + ! necessary for the Wannier interpolation ! of the orbital magnetization ! !==================================================================== @@ -2603,40 +2603,40 @@ SUBROUTINE compute_orb ! allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),& evc_b2(npol*npwx,nbnd),& - evc_aux(npol*npwx,nbnd)) + evc_aux(npol*npwx,nbnd)) ! if(write_uHu) then allocate(H_evc(npol*npwx,nbnd)) - write(stdout,*) + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uHu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uhu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uHu_formatted) then open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED') - write (iun_uhu,*) header + write (iun_uhu,*) header write (iun_uhu,*) num_bands, iknum, nnb else open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED') - write (iun_uhu) header + write (iun_uhu) header write (iun_uhu) num_bands, iknum, nnb endif endif endif - if(write_uIu) then - write(stdout,*) + if(write_uIu) then + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uIu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uIu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uIu_formatted) then open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED') write (iun_uIu,*) header @@ -2683,7 +2683,7 @@ SUBROUTINE compute_orb ! ! loop on bands evc_aux = ( 0.0D0, 0.0D0 ) - do n = 1, nbnd + do n = 1, nbnd !ivo replaced dummy m --> n everywhere on this do loop, ! for consistency w/ band indices in comments if (excluded_band(n)) cycle @@ -2698,20 +2698,20 @@ SUBROUTINE compute_orb ! ivo igk_b1, npw_b1 --> igk_b2, npw_b2 ! multiply by phase in real space - '1' unless neighbor is in a bordering BZ call invfft ('Wave', psic_nc(:,ipol), dffts) - psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result iend=istart+npw-1 - evc_aux(istart:iend,n) = psic_nc(nls (igk_k(1:npw,ik) ),ipol ) + evc_aux(istart:iend,n) = psic_nc(nls (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b2 on RHS. Do you agree?! - psic(nls (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) + psic(nls (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) call invfft ('Wave', psic, dffts) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - evc_aux(1:npw,n) = psic(nls (igk_k(1:npw,ik) ) ) + evc_aux(1:npw,n) = psic(nls (igk_k(1:npw,ik) ) ) end if end do !n @@ -2755,25 +2755,25 @@ SUBROUTINE compute_orb ! psic_nc = ( 0.0D0, 0.0D0 ) !ivo istart=(ipol-1)*npwx+1 iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1 - psic_nc(nls (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 + psic_nc(nls (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 ! multiply by phase in real space - '1' unless neighbor is in a different BZ call invfft ('Wave', psic_nc(:,ipol), dffts) !psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * conjg(phase(1:nrxxs)) psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result - aux_nc(1:npw,ipol) = psic_nc(nls (igk_k(1:npw,ik) ),ipol ) + aux_nc(1:npw,ipol) = psic_nc(nls (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 aux = ( 0.0D0 ) psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b1 on RHS. Do you agree?! - psic(nls (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + psic(nls (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 call invfft ('Wave', psic, dffts) - !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - aux(1:npw) = psic(nls (igk_k(1:npw,ik) ) ) + aux(1:npw) = psic(nls (igk_k(1:npw,ik) ) ) end if ! @@ -2786,7 +2786,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,H_evc(1,n),1) + & zdotc (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,H_evc(1,n),1) end if mmn = mmn * rytoev ! because wannier90 works in eV @@ -2804,7 +2804,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,evc_aux(1,n),1) + & zdotc (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,evc_aux(1,n),1) end if call mp_sum(mmn, intra_pool_comm) @@ -2885,7 +2885,7 @@ SUBROUTINE compute_orb ! ! ! - + IF (gamma_only) DEALLOCATE(aux2) DEALLOCATE (phase) IF(noncolin) THEN @@ -3016,9 +3016,9 @@ SUBROUTINE compute_amn ! below we compute the product of beta functions with trial func. IF (gamma_only) THEN CALL calbec ( npw, vkb, gf, becp, n_proj ) - ELSE if (noncolin) then + ELSE if (noncolin) then CALL calbec ( npw, vkb, gf_spinor, becp, n_proj ) - else + else CALL calbec ( npw, vkb, gf, becp, n_proj ) ENDIF ! and we use it for the product S|trial_func> @@ -3107,7 +3107,7 @@ SUBROUTINE compute_amn ENDDO else ! general routine - ! for quantisation axis (a,b,c) + ! for quantisation axis (a,b,c) ! 'up' eigenvector is 1/sqrt(1+c) [c+1,a+ib] ! 'down' eigenvector is 1/sqrt(1-c) [c-1,a+ib] if(spin_eig(iw)==1) then @@ -3129,7 +3129,7 @@ SUBROUTINE compute_amn CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+amn_tmp else - amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) + amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+fac(ipol)*amn_tmp endif @@ -3168,7 +3168,7 @@ SUBROUTINE compute_amn ENDIF ENDDO ENDDO - ENDIF noncolin_case + ENDIF noncolin_case ENDDO ! k-points DEALLOCATE (sgf,csph, gf_spinor, sgf_spinor) IF(any_uspp) THEN @@ -3206,7 +3206,7 @@ subroutine orient_gf_spinor() gf_spinor(istart:istart+npw-1, iw_spinor) = gf(1:npw, iw) iw_spinor = iw_spinor + 1 enddo - enddo + enddo else DO iw = 1,n_proj spin_z_pos=.false.;spin_z_neg=.false. @@ -3224,7 +3224,7 @@ subroutine orient_gf_spinor() else ipol=(3+spin_eig(iw))/2 endif - istart = (ipol-1)*npwx + 1 + istart = (ipol-1)*npwx + 1 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw) else if(spin_eig(iw)==1) then @@ -3235,7 +3235,7 @@ subroutine orient_gf_spinor() fac(2)=(1.0_dp/sqrt(1-spin_qaxis(3,iw)))*cmplx(spin_qaxis(1,iw),spin_qaxis(2,iw),dp) endif gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1) - gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) + gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) endif enddo endif @@ -3585,7 +3585,7 @@ SUBROUTINE write_parity kgamma=1 ELSE ! NP: "down" component kgamma=2 - ENDIF + ENDIF ENDIF ! ! building the evc array corresponding to the Gamma point @@ -4428,5 +4428,3 @@ SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial) DEALLOCATE (bes, func_r, r, rij, aux ) RETURN END SUBROUTINE radialpart - - diff --git a/pwscf/v6.2.1/pw2wannier90.f90 b/pwscf/v6.2.1/pw2wannier90.f90 index 71a268e6d..903f742a5 100644 --- a/pwscf/v6.2.1/pw2wannier90.f90 +++ b/pwscf/v6.2.1/pw2wannier90.f90 @@ -11,7 +11,7 @@ ! Arash Mostofi - gamma point and transport things ! Timo Thonhauser, Graham Lopez, Ivo Souza ! uHu, uIu terms for orbital magnetisation -! please send bugs and comments to +! please send bugs and comments to ! Jonathan Yates and Arash Mostofi ! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs ! @@ -35,10 +35,10 @@ module wannier iun_uIu !ivo ! end change Lopez, Thonhauser, Souza integer :: n_wannier !number of WF - integer :: n_proj !number of projection + integer :: n_proj !number of projection complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier) - complex(DP), allocatable :: gf_spinor(:,:) - complex(DP), allocatable :: sgf_spinor(:,:) + complex(DP), allocatable :: gf_spinor(:,:) + complex(DP), allocatable :: sgf_spinor(:,:) integer :: ispinw, ikstart, ikstop, iknum character(LEN=15) :: wan_mode ! running mode logical :: logwann, wvfn_formatted, write_unk, write_eig, & @@ -69,7 +69,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -327,7 +327,7 @@ PROGRAM pw2wannier90 write(stdout,*) ' -----------------------------------' write(stdout,*) ' *** Non-collinear calculation is ' write(stdout,*) ' required for spin ' - write(stdout,*) ' term to be computed ' + write(stdout,*) ' term to be computed ' write(stdout,*) ' -----------------------------------' endif IF(write_uHu.or.write_uIu) THEN @@ -752,7 +752,7 @@ SUBROUTINE read_nnkp USE wannier IMPLICIT NONE - ! + ! INTEGER, EXTERNAL :: find_free_unit ! real(DP) :: g_(3), gg_ @@ -761,8 +761,8 @@ SUBROUTINE read_nnkp INTEGER, ALLOCATABLE :: ig_check(:,:) real(DP) :: xx(3), xnorm, znorm, coseno LOGICAL :: have_nnkp,found - ! vv: tmp integer for reading in SCDM info - INTEGER :: scdm_proj_tmp + ! vv: tmp integer for reading in SCDM info + INTEGER :: scdm_proj_tmp IF (ionode) THEN ! Read nnkp file on ionode only @@ -893,18 +893,18 @@ SUBROUTINE read_nnkp CALL mp_bcast(old_spinor_proj,ionode_id, world_comm) IF(old_spinor_proj)THEN - WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') - WRITE(stdout,'(" The pw.x calculation wa done with non-collinear spin ")') - WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') - WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') -! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') -! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') - WRITE(stdout,'(/," ****** end WARNING ****** ",//)') + WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') + WRITE(stdout,'(" The pw.x calculation wa done with non-collinear spin ")') + WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') + WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') +! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') +! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') + WRITE(stdout,'(/," ****** end WARNING ****** ",//)') ! CALL errore("pw2wannier90","Spinorbit without spinor=T",1) - ENDIF + ENDIF ! It is not clear if the next instruction is required or not, it probably depend - ! on the version of wannier90 that was used to generate the nnkp file: + ! on the version of wannier90 that was used to generate the nnkp file: IF(old_spinor_proj) THEN n_wannier=n_proj*2 ELSE @@ -917,7 +917,7 @@ SUBROUTINE read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) if(noncolin.and..not.old_spinor_proj) then - ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) + ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif @@ -984,7 +984,7 @@ SUBROUTINE read_nnkp IF (found) THEN READ (iun_nnkp,*) scdm_proj_tmp IF(scdm_proj_tmp==1) THEN - scdm_proj = .true. + scdm_proj = .true. READ (iun_nnkp,*) n_wannier READ (iun_nnkp,*) scdm_entanglement READ (iun_nnkp,*) scdm_mu, scdm_sigma @@ -1289,7 +1289,7 @@ SUBROUTINE compute_dmn INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt, nir INTEGER :: ikevc, ikpevcq, s, counter, iun_dmn, ig, igp, ip, jp, np, iw, jw COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:),sr(:,:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), phs(:,:) real(DP), ALLOCATABLE :: qg(:), workg(:) @@ -1740,7 +1740,7 @@ SUBROUTINE compute_dmn ! compute the phase phase(:) = (0.d0,0.d0) ! missing phase G of above is given here and below. - IF(iks2g(ik,isym) >= 0) phase(nls(iks2g(ik,isym)))=(1d0,0d0) + IF(iks2g(ik,isym) >= 0) phase(nls(iks2g(ik,isym)))=(1d0,0d0) CALL invfft ('Wave', phase, dffts) do n=1,nbnd if(excluded_band(n)) cycle @@ -1950,7 +1950,7 @@ SUBROUTINE compute_mmn CALL start_clock( 'compute_mmn' ) - + any_uspp = any(upf(1:ntyp)%tvanp) ALLOCATE( phase(dffts%nnr) ) @@ -2258,7 +2258,7 @@ SUBROUTINE compute_mmn ENDDO !ib ENDDO !ik DEALLOCATE(workg) - + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn) IF (gamma_only) DEALLOCATE(aux2) @@ -2378,7 +2378,7 @@ SUBROUTINE compute_spin IF (ionode) then iun_spn = find_free_unit() CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(spn_formatted) then OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted') WRITE (iun_spn,*) header !ivo @@ -2434,7 +2434,7 @@ SUBROUTINE compute_spin sigma_y_aug = (0.0d0, 0.0d0) sigma_z_aug = (0.0d0, 0.0d0) ijkb0 = 0 - + DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat @@ -2468,7 +2468,7 @@ SUBROUTINE compute_spin be_m(ih, is1) = becp%nc(ikb, is1, m) ENDDO ENDIF - ENDDO + ENDDO DO ih = 1, nh(np) DO jh = 1, nh(np) sigma_x_aug = sigma_x_aug & @@ -2483,7 +2483,7 @@ SUBROUTINE compute_spin sigma_z_aug = sigma_z_aug & + qq_nt(ih,jh,np) * ( be_m(jh,1)*conjg(be_n(ih,1)) - be_m(jh,2)*conjg(be_n(ih,2)) ) ENDDO - ENDDO + ENDDO ijkb0 = ijkb0 + nh(np) ENDIF ENDDO @@ -2492,11 +2492,11 @@ SUBROUTINE compute_spin IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np) ENDDO ENDIF - ENDDO + ENDDO spn_aug(1, counter) = sigma_x_aug spn_aug(2, counter) = sigma_y_aug spn_aug(3, counter) = sigma_z_aug - endif + endif ENDDO ENDDO if(ionode) then ! root node for i/o @@ -2506,15 +2506,15 @@ SUBROUTINE compute_spin do n=1,m counter=counter+1 do s=1,3 - write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) + write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) enddo enddo enddo else ! fast unformatted way write(iun_spn) ((spn(s,m) + spn_aug(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2)) endif - endif ! end of root activity - + endif ! end of root activity + ENDIF @@ -2578,7 +2578,7 @@ SUBROUTINE compute_orb INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt INTEGER :: ikevc, ikpevcq, s, counter COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) real(DP), ALLOCATABLE :: qg(:), ylm(:,:), workg(:) @@ -2635,8 +2635,8 @@ SUBROUTINE compute_orb !==================================================================== ! ! The following code was inserted by Timo Thonhauser, Ivo Souza, and - ! Graham Lopez in order to calculate the matrix elements - ! necessary for the Wannier interpolation + ! Graham Lopez in order to calculate the matrix elements + ! necessary for the Wannier interpolation ! of the orbital magnetization ! !==================================================================== @@ -2653,40 +2653,40 @@ SUBROUTINE compute_orb ! allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),& evc_b2(npol*npwx,nbnd),& - evc_aux(npol*npwx,nbnd)) + evc_aux(npol*npwx,nbnd)) ! if(write_uHu) then allocate(H_evc(npol*npwx,nbnd)) - write(stdout,*) + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uHu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uhu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uHu_formatted) then open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED') - write (iun_uhu,*) header + write (iun_uhu,*) header write (iun_uhu,*) nbnd, iknum, nnb else open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED') - write (iun_uhu) header + write (iun_uhu) header write (iun_uhu) nbnd, iknum, nnb endif endif endif - if(write_uIu) then - write(stdout,*) + if(write_uIu) then + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uIu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uIu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uIu_formatted) then open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED') write (iun_uIu,*) header @@ -2733,7 +2733,7 @@ SUBROUTINE compute_orb ! ! loop on bands evc_aux = ( 0.0D0, 0.0D0 ) - do n = 1, nbnd + do n = 1, nbnd !ivo replaced dummy m --> n everywhere on this do loop, ! for consistency w/ band indices in comments if (excluded_band(n)) cycle @@ -2748,20 +2748,20 @@ SUBROUTINE compute_orb ! ivo igk_b1, npw_b1 --> igk_b2, npw_b2 ! multiply by phase in real space - '1' unless neighbor is in a bordering BZ call invfft ('Wave', psic_nc(:,ipol), dffts) - psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result iend=istart+npw-1 - evc_aux(istart:iend,n) = psic_nc(nls (igk_k(1:npw,ik) ),ipol ) + evc_aux(istart:iend,n) = psic_nc(nls (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b2 on RHS. Do you agree?! - psic(nls (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) + psic(nls (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) call invfft ('Wave', psic, dffts) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - evc_aux(1:npw,n) = psic(nls (igk_k(1:npw,ik) ) ) + evc_aux(1:npw,n) = psic(nls (igk_k(1:npw,ik) ) ) end if end do !n @@ -2803,25 +2803,25 @@ SUBROUTINE compute_orb ! psic_nc = ( 0.0D0, 0.0D0 ) !ivo istart=(ipol-1)*npwx+1 iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1 - psic_nc(nls (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 + psic_nc(nls (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 ! multiply by phase in real space - '1' unless neighbor is in a different BZ call invfft ('Wave', psic_nc(:,ipol), dffts) !psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * conjg(phase(1:nrxxs)) psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result - aux_nc(1:npw,ipol) = psic_nc(nls (igk_k(1:npw,ik) ),ipol ) + aux_nc(1:npw,ipol) = psic_nc(nls (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 aux = ( 0.0D0 ) psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b1 on RHS. Do you agree?! - psic(nls (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + psic(nls (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 call invfft ('Wave', psic, dffts) - !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - aux(1:npw) = psic(nls (igk_k(1:npw,ik) ) ) + aux(1:npw) = psic(nls (igk_k(1:npw,ik) ) ) end if ! @@ -2832,7 +2832,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,H_evc(1,n),1) + & zdotc (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,H_evc(1,n),1) end if mmn = mmn * rytoev ! because wannier90 works in eV @@ -2848,7 +2848,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,evc_aux(1,n),1) + & zdotc (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,evc_aux(1,n),1) end if call mp_sum(mmn, intra_pool_comm) @@ -2929,7 +2929,7 @@ SUBROUTINE compute_orb ! ! ! - + IF (gamma_only) DEALLOCATE(aux2) DEALLOCATE (phase) IF(noncolin) THEN @@ -3061,9 +3061,9 @@ SUBROUTINE compute_amn ! below we compute the product of beta functions with trial func. IF (gamma_only) THEN CALL calbec ( npw, vkb, gf, becp, n_proj ) - ELSE if (noncolin) then + ELSE if (noncolin) then CALL calbec ( npw, vkb, gf_spinor, becp, n_proj ) - else + else CALL calbec ( npw, vkb, gf, becp, n_proj ) ENDIF ! and we use it for the product S|trial_func> @@ -3152,7 +3152,7 @@ SUBROUTINE compute_amn ENDDO else ! general routine - ! for quantisation axis (a,b,c) + ! for quantisation axis (a,b,c) ! 'up' eigenvector is 1/sqrt(1+c) [c+1,a+ib] ! 'down' eigenvector is 1/sqrt(1-c) [c-1,a+ib] if(spin_eig(iw)==1) then @@ -3174,7 +3174,7 @@ SUBROUTINE compute_amn CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+amn_tmp else - amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) + amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+fac(ipol)*amn_tmp endif @@ -3213,7 +3213,7 @@ SUBROUTINE compute_amn ENDIF ENDDO ENDDO - ENDIF noncolin_case + ENDIF noncolin_case ENDDO ! k-points DEALLOCATE (sgf,csph, gf_spinor, sgf_spinor) IF(any_uspp) THEN @@ -3257,11 +3257,11 @@ SUBROUTINE compute_amn_with_scdm IMPLICIT NONE INTEGER, EXTERNAL :: find_free_unit - COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD - INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization - COMPLEX(DP) :: tmp_cwork(2) + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + COMPLEX(DP) :: tmp_cwork(2) REAL(DP):: ddot, sumk, norm_psi, f_gamma INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot @@ -3295,13 +3295,13 @@ SUBROUTINE compute_amn_with_scdm call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) ENDIF ! vv: Allocate all the variables for the SCDM method: - ! 1)For the QR decomposition + ! 1)For the QR decomposition ! 2)For the unk's on the real grid - ! 3)For the SVD + ! 3)For the SVD IF(scdm_entanglement==0) THEN numbands=n_wannier nbtot=n_wannier + nexband - ELSE + ELSE numbands=nbnd-nexband nbtot=nbnd ENDIF @@ -3359,7 +3359,7 @@ SUBROUTINE compute_amn_with_scdm DO WHILE(sumk/=0.0_DP .and. ik < iknum) ik = ik + 1 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) - IF (sumk==0.0_DP) THEN + IF (sumk==0.0_DP) THEN found_gamma = .true. gamma_idx = ik ENDIF @@ -3394,12 +3394,12 @@ SUBROUTINE compute_amn_with_scdm ! vv: Gamma only ! vv: Build Psi_k = Unk * focc norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi + psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic_all(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #else norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi + psic(1:nrtot) = psic(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #endif @@ -3434,12 +3434,12 @@ SUBROUTINE compute_amn_with_scdm rpos(:,:) = 0.0_DP cpos(:,:) = 0.0_DP DO kpt = 0,dffts%nr3-1 - DO jpt = 0,dffts%nr2-1 + DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 - rpos(lpt,1) = REAL(ipt)/dffts%nr1 - rpos(lpt,2) = REAL(jpt)/dffts%nr2 - rpos(lpt,3) = REAL(kpt)/dffts%nr3 + rpos(lpt,1) = REAL(ipt)/dffts%nr1 + rpos(lpt,2) = REAL(jpt)/dffts%nr2 + rpos(lpt,3) = REAL(kpt)/dffts%nr3 ENDDO ENDDO ENDDO @@ -3490,20 +3490,20 @@ SUBROUTINE compute_amn_with_scdm #if defined(__MPI) CALL gather_grid(dffts,psic,psic_all) norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi + psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi DO iw = 1,n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) nowfc(iw,locibnd) = phase(iw)*psic_all(piv(iw))*focc(locibnd) ENDDO #else norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi + psic(1:nrtot) = psic(1:nrtot)/ norm_psi DO iw = 1,n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) nowfc(iw,locibnd) = phase(iw)*psic(piv(iw))*focc(locibnd) @@ -3597,7 +3597,7 @@ subroutine orient_gf_spinor(npw) gf_spinor(istart:istart+npw-1, iw_spinor) = gf(1:npw, iw) iw_spinor = iw_spinor + 1 enddo - enddo + enddo else DO iw = 1,n_proj spin_z_pos=.false.;spin_z_neg=.false. @@ -3615,7 +3615,7 @@ subroutine orient_gf_spinor(npw) else ipol=(3+spin_eig(iw))/2 endif - istart = (ipol-1)*npwx + 1 + istart = (ipol-1)*npwx + 1 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw) else if(spin_eig(iw)==1) then @@ -3626,7 +3626,7 @@ subroutine orient_gf_spinor(npw) fac(2)=(1.0_dp/sqrt(1-spin_qaxis(3,iw)))*cmplx(spin_qaxis(1,iw),spin_qaxis(2,iw),dp) endif gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1) - gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) + gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) endif enddo endif @@ -3804,7 +3804,7 @@ SUBROUTINE write_plot ALLOCATE(psic_small(n1by2*n2by2*n3by2)) psic_small = (0.0_DP, 0.0_DP) ELSE - ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) + ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) psic_nc_small = (0.0_DP, 0.0_DP) ENDIF ENDIF @@ -4072,7 +4072,7 @@ SUBROUTINE write_parity kgamma=1 ELSE ! NP: "down" component kgamma=2 - ENDIF + ENDIF ENDIF ! ! building the evc array corresponding to the Gamma point @@ -4915,5 +4915,3 @@ SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial) DEALLOCATE (bes, func_r, r, rij, aux ) RETURN END SUBROUTINE radialpart - - diff --git a/pwscf/v6.3/README b/pwscf/v6.3/README index cd4de893c..bf1f46f44 100644 --- a/pwscf/v6.3/README +++ b/pwscf/v6.3/README @@ -1,14 +1,14 @@ This folder contains two version of pw2wannier90.f90: a standard version and a legacy version. The reason is the following: in Wannier90 v3.0 some flags -controlling the automatic generation of the initial +controlling the automatic generation of the initial projections were moved from the Wannier90 input to the -pw2wannier90 input. +pw2wannier90 input. The legacy version is compatible with v6.3 of QE and -previous versions of Wannier90 containing the SCDM method +previous versions of Wannier90 containing the SCDM method (between 2.1 and 3.0). If using this version of pw2wannier90 you must specify the SCDM flags into the Wannier90 input. -The standard version is compatible with changes in v3.0 of +The standard version is compatible with changes in v3.0 of Wannier90 and QE v6.3. If using this version of pw2wannier90 you must specify the SCDM flags into the pw2wannier90 input and you also need to add auto_projections = .true. in the diff --git a/pwscf/v6.3/pw2wannier90.f90 b/pwscf/v6.3/pw2wannier90.f90 index 3095101a7..fbfaedc69 100644 --- a/pwscf/v6.3/pw2wannier90.f90 +++ b/pwscf/v6.3/pw2wannier90.f90 @@ -11,7 +11,7 @@ ! Arash Mostofi - gamma point and transport things ! Timo Thonhauser, Graham Lopez, Ivo Souza ! uHu, uIu terms for orbital magnetisation -! please send bugs and comments to +! please send bugs and comments to ! Jonathan Yates and Arash Mostofi ! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs ! Valerio Vitale - Selected columns of density matrix (SCDM) @@ -38,10 +38,10 @@ module wannier iun_uIu !ivo ! end change Lopez, Thonhauser, Souza integer :: n_wannier !number of WF - integer :: n_proj !number of projection + integer :: n_proj !number of projection complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier) - complex(DP), allocatable :: gf_spinor(:,:) - complex(DP), allocatable :: sgf_spinor(:,:) + complex(DP), allocatable :: gf_spinor(:,:) + complex(DP), allocatable :: sgf_spinor(:,:) integer :: ispinw, ikstart, ikstop, iknum character(LEN=15) :: wan_mode ! running mode logical :: logwann, wvfn_formatted, write_unk, write_eig, & @@ -72,7 +72,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -353,7 +353,7 @@ PROGRAM pw2wannier90 write(stdout,*) ' -----------------------------------' write(stdout,*) ' *** Non-collinear calculation is ' write(stdout,*) ' required for spin ' - write(stdout,*) ' term to be computed ' + write(stdout,*) ' term to be computed ' write(stdout,*) ' -----------------------------------' endif IF(write_uHu.or.write_uIu) THEN @@ -783,7 +783,7 @@ SUBROUTINE read_nnkp USE wannier IMPLICIT NONE - ! + ! INTEGER, EXTERNAL :: find_free_unit ! real(DP) :: g_(3), gg_ @@ -923,18 +923,18 @@ SUBROUTINE read_nnkp CALL mp_bcast(old_spinor_proj,ionode_id, world_comm) IF(old_spinor_proj)THEN - WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') - WRITE(stdout,'(" The pw.x calculation was done with non-collinear spin ")') - WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') - WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') -! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') -! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') - WRITE(stdout,'(/," ****** end WARNING ****** ",//)') + WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') + WRITE(stdout,'(" The pw.x calculation was done with non-collinear spin ")') + WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') + WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') +! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') +! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') + WRITE(stdout,'(/," ****** end WARNING ****** ",//)') ! CALL errore("pw2wannier90","Spinorbit without spinor=T",1) - ENDIF + ENDIF ! It is not clear if the next instruction is required or not, it probably depend - ! on the version of wannier90 that was used to generate the nnkp file: + ! on the version of wannier90 that was used to generate the nnkp file: IF(old_spinor_proj) THEN n_wannier=n_proj*2 ELSE @@ -945,7 +945,7 @@ SUBROUTINE read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) if(noncolin.and..not.old_spinor_proj) then - ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) + ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif IF (ionode) THEN ! read from ionode only @@ -988,7 +988,7 @@ SUBROUTINE read_nnkp IF (n_proj > 0) THEN WRITE(stdout,'(//, " ****** begin Error message ******",/)') WRITE(stdout,'(/," Found a projection block, an auto_projections block",/)') - WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') + WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') WRITE(stdout,'(/," Please refer to the Wannier90 User guide for correct use of these flags.",/)') WRITE(stdout,'(/, " ****** end Error message ******",//)') CALL errore( 'pw2wannier90', 'Inconsistent options for projections.', 1 ) @@ -1004,7 +1004,7 @@ SUBROUTINE read_nnkp ELSE IF (scdm_proj) THEN ! Fire an error whether or not a projections block is found - CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& + CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& &//trim(seedname)//'.nnkp', 1 ) ENDIF ENDIF @@ -1325,7 +1325,7 @@ SUBROUTINE compute_dmn INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt, nir INTEGER :: ikevc, ikpevcq, s, counter, iun_dmn, ig, igp, ip, jp, np, iw, jw COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:),sr(:,:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), phs(:,:) real(DP), ALLOCATABLE :: qg(:), workg(:) @@ -1776,7 +1776,7 @@ SUBROUTINE compute_dmn ! compute the phase phase(:) = (0.d0,0.d0) ! missing phase G of above is given here and below. - IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) + IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) CALL invfft ('Wave', phase, dffts) do n=1,nbnd if(excluded_band(n)) cycle @@ -1985,7 +1985,7 @@ SUBROUTINE compute_mmn CALL start_clock( 'compute_mmn' ) - + any_uspp = any(upf(1:ntyp)%tvanp) ALLOCATE( phase(dffts%nnr) ) @@ -2292,7 +2292,7 @@ SUBROUTINE compute_mmn ENDDO !ib ENDDO !ik - + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn) IF (gamma_only) DEALLOCATE(aux2) @@ -2412,7 +2412,7 @@ SUBROUTINE compute_spin IF (ionode) then iun_spn = find_free_unit() CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(spn_formatted) then OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted') WRITE (iun_spn,*) header !ivo @@ -2468,7 +2468,7 @@ SUBROUTINE compute_spin sigma_y_aug = (0.0d0, 0.0d0) sigma_z_aug = (0.0d0, 0.0d0) ijkb0 = 0 - + DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat @@ -2502,7 +2502,7 @@ SUBROUTINE compute_spin be_m(ih, is1) = becp%nc(ikb, is1, m) ENDDO ENDIF - ENDDO + ENDDO DO ih = 1, nh(np) DO jh = 1, nh(np) sigma_x_aug = sigma_x_aug & @@ -2517,7 +2517,7 @@ SUBROUTINE compute_spin sigma_z_aug = sigma_z_aug & + qq_nt(ih,jh,np) * ( be_m(jh,1)*conjg(be_n(ih,1)) - be_m(jh,2)*conjg(be_n(ih,2)) ) ENDDO - ENDDO + ENDDO ijkb0 = ijkb0 + nh(np) ENDIF ENDDO @@ -2526,11 +2526,11 @@ SUBROUTINE compute_spin IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np) ENDDO ENDIF - ENDDO + ENDDO spn_aug(1, counter) = sigma_x_aug spn_aug(2, counter) = sigma_y_aug spn_aug(3, counter) = sigma_z_aug - endif + endif ENDDO ENDDO if(ionode) then ! root node for i/o @@ -2540,15 +2540,15 @@ SUBROUTINE compute_spin do n=1,m counter=counter+1 do s=1,3 - write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) + write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) enddo enddo enddo else ! fast unformatted way write(iun_spn) ((spn(s,m) + spn_aug(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2)) endif - endif ! end of root activity - + endif ! end of root activity + ENDIF @@ -2611,7 +2611,7 @@ SUBROUTINE compute_orb INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt INTEGER :: ikevc, ikpevcq, s, counter COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) real(DP), ALLOCATABLE :: qg(:), ylm(:,:), workg(:) @@ -2668,8 +2668,8 @@ SUBROUTINE compute_orb !==================================================================== ! ! The following code was inserted by Timo Thonhauser, Ivo Souza, and - ! Graham Lopez in order to calculate the matrix elements - ! necessary for the Wannier interpolation + ! Graham Lopez in order to calculate the matrix elements + ! necessary for the Wannier interpolation ! of the orbital magnetization ! !==================================================================== @@ -2686,40 +2686,40 @@ SUBROUTINE compute_orb ! allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),& evc_b2(npol*npwx,nbnd),& - evc_aux(npol*npwx,nbnd)) + evc_aux(npol*npwx,nbnd)) ! if(write_uHu) then allocate(H_evc(npol*npwx,nbnd)) - write(stdout,*) + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uHu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uhu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uHu_formatted) then open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED') - write (iun_uhu,*) header + write (iun_uhu,*) header write (iun_uhu,*) nbnd, iknum, nnb else open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED') - write (iun_uhu) header + write (iun_uhu) header write (iun_uhu) nbnd, iknum, nnb endif endif endif - if(write_uIu) then - write(stdout,*) + if(write_uIu) then + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uIu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uIu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uIu_formatted) then open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED') write (iun_uIu,*) header @@ -2766,7 +2766,7 @@ SUBROUTINE compute_orb ! ! loop on bands evc_aux = ( 0.0D0, 0.0D0 ) - do n = 1, nbnd + do n = 1, nbnd !ivo replaced dummy m --> n everywhere on this do loop, ! for consistency w/ band indices in comments if (excluded_band(n)) cycle @@ -2781,20 +2781,20 @@ SUBROUTINE compute_orb ! ivo igk_b1, npw_b1 --> igk_b2, npw_b2 ! multiply by phase in real space - '1' unless neighbor is in a bordering BZ call invfft ('Wave', psic_nc(:,ipol), dffts) - psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result iend=istart+npw-1 - evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b2 on RHS. Do you agree?! - psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) + psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) call invfft ('Wave', psic, dffts) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) end if end do !n @@ -2836,25 +2836,25 @@ SUBROUTINE compute_orb ! psic_nc = ( 0.0D0, 0.0D0 ) !ivo istart=(ipol-1)*npwx+1 iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1 - psic_nc(dffts%nl (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 + psic_nc(dffts%nl (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 ! multiply by phase in real space - '1' unless neighbor is in a different BZ call invfft ('Wave', psic_nc(:,ipol), dffts) !psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * conjg(phase(1:nrxxs)) psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result - aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 aux = ( 0.0D0 ) psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b1 on RHS. Do you agree?! - psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 call invfft ('Wave', psic, dffts) - !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) end if ! @@ -2865,7 +2865,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,H_evc(1,n),1) + & zdotc (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,H_evc(1,n),1) end if mmn = mmn * rytoev ! because wannier90 works in eV @@ -2881,7 +2881,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,evc_aux(1,n),1) + & zdotc (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,evc_aux(1,n),1) end if call mp_sum(mmn, intra_pool_comm) @@ -2962,7 +2962,7 @@ SUBROUTINE compute_orb ! ! ! - + IF (gamma_only) DEALLOCATE(aux2) DEALLOCATE (phase) IF(noncolin) THEN @@ -3094,9 +3094,9 @@ SUBROUTINE compute_amn ! below we compute the product of beta functions with trial func. IF (gamma_only) THEN CALL calbec ( npw, vkb, gf, becp, n_proj ) - ELSE if (noncolin) then + ELSE if (noncolin) then CALL calbec ( npw, vkb, gf_spinor, becp, n_proj ) - else + else CALL calbec ( npw, vkb, gf, becp, n_proj ) ENDIF ! and we use it for the product S|trial_func> @@ -3185,7 +3185,7 @@ SUBROUTINE compute_amn ENDDO else ! general routine - ! for quantisation axis (a,b,c) + ! for quantisation axis (a,b,c) ! 'up' eigenvector is 1/sqrt(1+c) [c+1,a+ib] ! 'down' eigenvector is 1/sqrt(1-c) [c-1,a+ib] if(spin_eig(iw)==1) then @@ -3207,7 +3207,7 @@ SUBROUTINE compute_amn CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+amn_tmp else - amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) + amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+fac(ipol)*amn_tmp endif @@ -3246,7 +3246,7 @@ SUBROUTINE compute_amn ENDIF ENDDO ENDDO - ENDIF noncolin_case + ENDIF noncolin_case ENDDO ! k-points DEALLOCATE (sgf,csph, gf_spinor, sgf_spinor) IF(any_uspp) THEN @@ -3290,12 +3290,12 @@ SUBROUTINE compute_amn_with_scdm IMPLICIT NONE INTEGER, EXTERNAL :: find_free_unit - COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD - INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization - COMPLEX(DP) :: tmp_cwork(2) + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + COMPLEX(DP) :: tmp_cwork(2) COMPLEX(DP) :: nowfc_tmp ! jml REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & @@ -3335,13 +3335,13 @@ SUBROUTINE compute_amn_with_scdm call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) ENDIF ! vv: Allocate all the variables for the SCDM method: - ! 1)For the QR decomposition + ! 1)For the QR decomposition ! 2)For the unk's on the real grid - ! 3)For the SVD + ! 3)For the SVD IF(TRIM(scdm_entanglement) == 'isolated') THEN numbands=n_wannier nbtot=n_wannier + nexband - ELSE + ELSE numbands=nbnd-nexband nbtot=nbnd ENDIF @@ -3399,7 +3399,7 @@ SUBROUTINE compute_amn_with_scdm DO WHILE(sumk/=0.0_DP .and. ik < iknum) ik = ik + 1 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) - IF (sumk==0.0_DP) THEN + IF (sumk==0.0_DP) THEN found_gamma = .true. gamma_idx = ik ENDIF @@ -3434,12 +3434,12 @@ SUBROUTINE compute_amn_with_scdm ! vv: Gamma only ! vv: Build Psi_k = Unk * focc norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi + psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic_all(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #else norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi + psic(1:nrtot) = psic(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #endif @@ -3474,7 +3474,7 @@ SUBROUTINE compute_amn_with_scdm rpos(:,:) = 0.0_DP cpos(:,:) = 0.0_DP DO kpt = 0,dffts%nr3-1 - DO jpt = 0,dffts%nr2-1 + DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 rpos(lpt,1) = REAL(ipt, DP) / REAL(dffts%nr1, DP) @@ -3511,14 +3511,14 @@ SUBROUTINE compute_amn_with_scdm npw = ngk(ik) ALLOCATE(phase_g(npw, n_wannier)) DO iw = 1, n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) DO ig_local = 1, npw ig = igk_k(ig_local,ik) - tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & & + cpos(iw,2) * REAL(mill(2,ig), DP) & & + cpos(iw,3) * REAL(mill(3,ig), DP) ) phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) @@ -3647,13 +3647,13 @@ SUBROUTINE compute_amn_with_scdm_spinor IMPLICIT NONE INTEGER, EXTERNAL :: find_free_unit - COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD - INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization INTEGER, ALLOCATABLE :: piv_pos(:), piv_spin(:) ! jml: position and spin index of piv - COMPLEX(DP) :: tmp_cwork(2) + COMPLEX(DP) :: tmp_cwork(2) COMPLEX(DP) :: nowfc_tmp ! jml REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & @@ -3693,13 +3693,13 @@ SUBROUTINE compute_amn_with_scdm_spinor call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) ENDIF ! vv: Allocate all the variables for the SCDM method: - ! 1)For the QR decomposition + ! 1)For the QR decomposition ! 2)For the unk's on the real grid - ! 3)For the SVD + ! 3)For the SVD IF(TRIM(scdm_entanglement) == 'isolated') THEN numbands=n_wannier nbtot=n_wannier + nexband - ELSE + ELSE numbands=nbnd-nexband nbtot=nbnd ENDIF @@ -3759,7 +3759,7 @@ SUBROUTINE compute_amn_with_scdm_spinor DO WHILE(sumk/=0.0_DP .and. ik < iknum) ik = ik + 1 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) - IF (sumk==0.0_DP) THEN + IF (sumk==0.0_DP) THEN found_gamma = .true. gamma_idx = ik ENDIF @@ -3853,7 +3853,7 @@ SUBROUTINE compute_amn_with_scdm_spinor rpos(:,:) = 0.0_DP cpos(:,:) = 0.0_DP DO kpt = 0,dffts%nr3-1 - DO jpt = 0,dffts%nr2-1 + DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 rpos(lpt,1) = DBLE(ipt)/DBLE(dffts%nr1) @@ -3890,14 +3890,14 @@ SUBROUTINE compute_amn_with_scdm_spinor npw = ngk(ik) ALLOCATE(phase_g(npw, n_wannier)) DO iw = 1, n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) DO ig_local = 1, npw ig = igk_k(ig_local,ik) - tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & & + cpos(iw,2) * REAL(mill(2,ig), DP) & & + cpos(iw,3) * REAL(mill(3,ig), DP) ) phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) @@ -3919,7 +3919,7 @@ SUBROUTINE compute_amn_with_scdm_spinor ELSE call errore('compute_amn','scdm_entanglement value not recognized.',1) END IF - + norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) & + REAL(SUM( evc(1+npwx:npw+npwx,ibnd) * CONJG(evc(1+npwx:npw+npwx,ibnd)) )) CALL mp_sum(norm_psi, intra_pool_comm) @@ -3961,7 +3961,7 @@ SUBROUTINE compute_amn_with_scdm_spinor IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) #endif DEALLOCATE(cwork) - + Amat = MATMUL(Umat,VTmat) CALL start_clock( 'scdm_write' ) @@ -4031,7 +4031,7 @@ subroutine orient_gf_spinor(npw) gf_spinor(istart:istart+npw-1, iw_spinor) = gf(1:npw, iw) iw_spinor = iw_spinor + 1 enddo - enddo + enddo else DO iw = 1,n_proj spin_z_pos=.false.;spin_z_neg=.false. @@ -4049,7 +4049,7 @@ subroutine orient_gf_spinor(npw) else ipol=(3+spin_eig(iw))/2 endif - istart = (ipol-1)*npwx + 1 + istart = (ipol-1)*npwx + 1 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw) else if(spin_eig(iw)==1) then @@ -4060,7 +4060,7 @@ subroutine orient_gf_spinor(npw) fac(2)=(1.0_dp/sqrt(1-spin_qaxis(3,iw)))*cmplx(spin_qaxis(1,iw),spin_qaxis(2,iw),dp) endif gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1) - gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) + gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) endif enddo endif @@ -4237,7 +4237,7 @@ SUBROUTINE write_plot ALLOCATE(psic_small(n1by2*n2by2*n3by2)) psic_small = (0.0_DP, 0.0_DP) ELSE - ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) + ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) psic_nc_small = (0.0_DP, 0.0_DP) ENDIF ENDIF @@ -4505,7 +4505,7 @@ SUBROUTINE write_parity kgamma=1 ELSE ! NP: "down" component kgamma=2 - ENDIF + ENDIF ENDIF ! ! building the evc array corresponding to the Gamma point @@ -5349,5 +5349,3 @@ SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial) DEALLOCATE (bes, func_r, r, rij, aux ) RETURN END SUBROUTINE radialpart - - diff --git a/pwscf/v6.3/pw2wannier90_legacy.f90 b/pwscf/v6.3/pw2wannier90_legacy.f90 index cbf2584e5..da3e8441f 100644 --- a/pwscf/v6.3/pw2wannier90_legacy.f90 +++ b/pwscf/v6.3/pw2wannier90_legacy.f90 @@ -11,7 +11,7 @@ ! Arash Mostofi - gamma point and transport things ! Timo Thonhauser, Graham Lopez, Ivo Souza ! uHu, uIu terms for orbital magnetisation -! please send bugs and comments to +! please send bugs and comments to ! Jonathan Yates and Arash Mostofi ! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs ! @@ -35,10 +35,10 @@ module wannier iun_uIu !ivo ! end change Lopez, Thonhauser, Souza integer :: n_wannier !number of WF - integer :: n_proj !number of projection + integer :: n_proj !number of projection complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier) - complex(DP), allocatable :: gf_spinor(:,:) - complex(DP), allocatable :: sgf_spinor(:,:) + complex(DP), allocatable :: gf_spinor(:,:) + complex(DP), allocatable :: sgf_spinor(:,:) integer :: ispinw, ikstart, ikstop, iknum character(LEN=15) :: wan_mode ! running mode logical :: logwann, wvfn_formatted, write_unk, write_eig, & @@ -69,7 +69,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -328,7 +328,7 @@ PROGRAM pw2wannier90 write(stdout,*) ' -----------------------------------' write(stdout,*) ' *** Non-collinear calculation is ' write(stdout,*) ' required for spin ' - write(stdout,*) ' term to be computed ' + write(stdout,*) ' term to be computed ' write(stdout,*) ' -----------------------------------' endif IF(write_uHu.or.write_uIu) THEN @@ -758,7 +758,7 @@ SUBROUTINE read_nnkp USE wannier IMPLICIT NONE - ! + ! INTEGER, EXTERNAL :: find_free_unit ! real(DP) :: g_(3), gg_ @@ -767,8 +767,8 @@ SUBROUTINE read_nnkp INTEGER, ALLOCATABLE :: ig_check(:,:) real(DP) :: xx(3), xnorm, znorm, coseno LOGICAL :: have_nnkp,found - ! vv: tmp integer for reading in SCDM info - INTEGER :: scdm_proj_tmp + ! vv: tmp integer for reading in SCDM info + INTEGER :: scdm_proj_tmp IF (ionode) THEN ! Read nnkp file on ionode only @@ -899,18 +899,18 @@ SUBROUTINE read_nnkp CALL mp_bcast(old_spinor_proj,ionode_id, world_comm) IF(old_spinor_proj)THEN - WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') - WRITE(stdout,'(" The pw.x calculation wa done with non-collinear spin ")') - WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') - WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') -! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') -! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') - WRITE(stdout,'(/," ****** end WARNING ****** ",//)') + WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') + WRITE(stdout,'(" The pw.x calculation wa done with non-collinear spin ")') + WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') + WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') +! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') +! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') + WRITE(stdout,'(/," ****** end WARNING ****** ",//)') ! CALL errore("pw2wannier90","Spinorbit without spinor=T",1) - ENDIF + ENDIF ! It is not clear if the next instruction is required or not, it probably depend - ! on the version of wannier90 that was used to generate the nnkp file: + ! on the version of wannier90 that was used to generate the nnkp file: IF(old_spinor_proj) THEN n_wannier=n_proj*2 ELSE @@ -923,7 +923,7 @@ SUBROUTINE read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) if(noncolin.and..not.old_spinor_proj) then - ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) + ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif WRITE(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier @@ -993,7 +993,7 @@ SUBROUTINE read_nnkp IF (found) THEN READ (iun_nnkp,*) scdm_proj_tmp IF(scdm_proj_tmp==1) THEN - scdm_proj = .true. + scdm_proj = .true. READ (iun_nnkp,*) n_wannier READ (iun_nnkp,*) scdm_entanglement READ (iun_nnkp,*) scdm_mu, scdm_sigma @@ -1302,7 +1302,7 @@ SUBROUTINE compute_dmn INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt, nir INTEGER :: ikevc, ikpevcq, s, counter, iun_dmn, ig, igp, ip, jp, np, iw, jw COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:),sr(:,:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), phs(:,:) real(DP), ALLOCATABLE :: qg(:), workg(:) @@ -1753,7 +1753,7 @@ SUBROUTINE compute_dmn ! compute the phase phase(:) = (0.d0,0.d0) ! missing phase G of above is given here and below. - IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) + IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) CALL invfft ('Wave', phase, dffts) do n=1,nbnd if(excluded_band(n)) cycle @@ -1962,7 +1962,7 @@ SUBROUTINE compute_mmn CALL start_clock( 'compute_mmn' ) - + any_uspp = any(upf(1:ntyp)%tvanp) ALLOCATE( phase(dffts%nnr) ) @@ -2269,7 +2269,7 @@ SUBROUTINE compute_mmn ENDDO !ib ENDDO !ik - + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn) IF (gamma_only) DEALLOCATE(aux2) @@ -2389,7 +2389,7 @@ SUBROUTINE compute_spin IF (ionode) then iun_spn = find_free_unit() CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(spn_formatted) then OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted') WRITE (iun_spn,*) header !ivo @@ -2445,7 +2445,7 @@ SUBROUTINE compute_spin sigma_y_aug = (0.0d0, 0.0d0) sigma_z_aug = (0.0d0, 0.0d0) ijkb0 = 0 - + DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat @@ -2479,7 +2479,7 @@ SUBROUTINE compute_spin be_m(ih, is1) = becp%nc(ikb, is1, m) ENDDO ENDIF - ENDDO + ENDDO DO ih = 1, nh(np) DO jh = 1, nh(np) sigma_x_aug = sigma_x_aug & @@ -2494,7 +2494,7 @@ SUBROUTINE compute_spin sigma_z_aug = sigma_z_aug & + qq_nt(ih,jh,np) * ( be_m(jh,1)*conjg(be_n(ih,1)) - be_m(jh,2)*conjg(be_n(ih,2)) ) ENDDO - ENDDO + ENDDO ijkb0 = ijkb0 + nh(np) ENDIF ENDDO @@ -2503,11 +2503,11 @@ SUBROUTINE compute_spin IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np) ENDDO ENDIF - ENDDO + ENDDO spn_aug(1, counter) = sigma_x_aug spn_aug(2, counter) = sigma_y_aug spn_aug(3, counter) = sigma_z_aug - endif + endif ENDDO ENDDO if(ionode) then ! root node for i/o @@ -2517,15 +2517,15 @@ SUBROUTINE compute_spin do n=1,m counter=counter+1 do s=1,3 - write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) + write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) enddo enddo enddo else ! fast unformatted way write(iun_spn) ((spn(s,m) + spn_aug(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2)) endif - endif ! end of root activity - + endif ! end of root activity + ENDIF @@ -2588,7 +2588,7 @@ SUBROUTINE compute_orb INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt INTEGER :: ikevc, ikpevcq, s, counter COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) real(DP), ALLOCATABLE :: qg(:), ylm(:,:), workg(:) @@ -2645,8 +2645,8 @@ SUBROUTINE compute_orb !==================================================================== ! ! The following code was inserted by Timo Thonhauser, Ivo Souza, and - ! Graham Lopez in order to calculate the matrix elements - ! necessary for the Wannier interpolation + ! Graham Lopez in order to calculate the matrix elements + ! necessary for the Wannier interpolation ! of the orbital magnetization ! !==================================================================== @@ -2663,40 +2663,40 @@ SUBROUTINE compute_orb ! allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),& evc_b2(npol*npwx,nbnd),& - evc_aux(npol*npwx,nbnd)) + evc_aux(npol*npwx,nbnd)) ! if(write_uHu) then allocate(H_evc(npol*npwx,nbnd)) - write(stdout,*) + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uHu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uhu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uHu_formatted) then open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED') - write (iun_uhu,*) header + write (iun_uhu,*) header write (iun_uhu,*) nbnd, iknum, nnb else open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED') - write (iun_uhu) header + write (iun_uhu) header write (iun_uhu) nbnd, iknum, nnb endif endif endif - if(write_uIu) then - write(stdout,*) + if(write_uIu) then + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uIu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uIu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uIu_formatted) then open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED') write (iun_uIu,*) header @@ -2743,7 +2743,7 @@ SUBROUTINE compute_orb ! ! loop on bands evc_aux = ( 0.0D0, 0.0D0 ) - do n = 1, nbnd + do n = 1, nbnd !ivo replaced dummy m --> n everywhere on this do loop, ! for consistency w/ band indices in comments if (excluded_band(n)) cycle @@ -2758,20 +2758,20 @@ SUBROUTINE compute_orb ! ivo igk_b1, npw_b1 --> igk_b2, npw_b2 ! multiply by phase in real space - '1' unless neighbor is in a bordering BZ call invfft ('Wave', psic_nc(:,ipol), dffts) - psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result iend=istart+npw-1 - evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b2 on RHS. Do you agree?! - psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) + psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) call invfft ('Wave', psic, dffts) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) end if end do !n @@ -2813,25 +2813,25 @@ SUBROUTINE compute_orb ! psic_nc = ( 0.0D0, 0.0D0 ) !ivo istart=(ipol-1)*npwx+1 iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1 - psic_nc(dffts%nl (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 + psic_nc(dffts%nl (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 ! multiply by phase in real space - '1' unless neighbor is in a different BZ call invfft ('Wave', psic_nc(:,ipol), dffts) !psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * conjg(phase(1:nrxxs)) psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result - aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 aux = ( 0.0D0 ) psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b1 on RHS. Do you agree?! - psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 call invfft ('Wave', psic, dffts) - !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) end if ! @@ -2842,7 +2842,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,H_evc(1,n),1) + & zdotc (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,H_evc(1,n),1) end if mmn = mmn * rytoev ! because wannier90 works in eV @@ -2858,7 +2858,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,evc_aux(1,n),1) + & zdotc (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,evc_aux(1,n),1) end if call mp_sum(mmn, intra_pool_comm) @@ -2939,7 +2939,7 @@ SUBROUTINE compute_orb ! ! ! - + IF (gamma_only) DEALLOCATE(aux2) DEALLOCATE (phase) IF(noncolin) THEN @@ -3071,9 +3071,9 @@ SUBROUTINE compute_amn ! below we compute the product of beta functions with trial func. IF (gamma_only) THEN CALL calbec ( npw, vkb, gf, becp, n_proj ) - ELSE if (noncolin) then + ELSE if (noncolin) then CALL calbec ( npw, vkb, gf_spinor, becp, n_proj ) - else + else CALL calbec ( npw, vkb, gf, becp, n_proj ) ENDIF ! and we use it for the product S|trial_func> @@ -3162,7 +3162,7 @@ SUBROUTINE compute_amn ENDDO else ! general routine - ! for quantisation axis (a,b,c) + ! for quantisation axis (a,b,c) ! 'up' eigenvector is 1/sqrt(1+c) [c+1,a+ib] ! 'down' eigenvector is 1/sqrt(1-c) [c-1,a+ib] if(spin_eig(iw)==1) then @@ -3184,7 +3184,7 @@ SUBROUTINE compute_amn CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+amn_tmp else - amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) + amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+fac(ipol)*amn_tmp endif @@ -3223,7 +3223,7 @@ SUBROUTINE compute_amn ENDIF ENDDO ENDDO - ENDIF noncolin_case + ENDIF noncolin_case ENDDO ! k-points DEALLOCATE (sgf,csph, gf_spinor, sgf_spinor) IF(any_uspp) THEN @@ -3266,11 +3266,11 @@ SUBROUTINE compute_amn_with_scdm IMPLICIT NONE INTEGER, EXTERNAL :: find_free_unit - COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD - INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization - COMPLEX(DP) :: tmp_cwork(2) + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + COMPLEX(DP) :: tmp_cwork(2) REAL(DP):: ddot, sumk, norm_psi, f_gamma INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & jpt,kpt,lpt, ib, istart, gamma_idx, minmn, minmn2, maxmn2, numbands, nbtot @@ -3304,13 +3304,13 @@ SUBROUTINE compute_amn_with_scdm call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) ENDIF ! vv: Allocate all the variables for the SCDM method: - ! 1)For the QR decomposition + ! 1)For the QR decomposition ! 2)For the unk's on the real grid - ! 3)For the SVD + ! 3)For the SVD IF(scdm_entanglement==0) THEN numbands=n_wannier nbtot=n_wannier + nexband - ELSE + ELSE numbands=nbnd-nexband nbtot=nbnd ENDIF @@ -3368,7 +3368,7 @@ SUBROUTINE compute_amn_with_scdm DO WHILE(sumk/=0.0_DP .and. ik < iknum) ik = ik + 1 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) - IF (sumk==0.0_DP) THEN + IF (sumk==0.0_DP) THEN found_gamma = .true. gamma_idx = ik ENDIF @@ -3403,12 +3403,12 @@ SUBROUTINE compute_amn_with_scdm ! vv: Gamma only ! vv: Build Psi_k = Unk * focc norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi + psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic_all(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #else norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi + psic(1:nrtot) = psic(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #endif @@ -3443,12 +3443,12 @@ SUBROUTINE compute_amn_with_scdm rpos(:,:) = 0.0_DP cpos(:,:) = 0.0_DP DO kpt = 0,dffts%nr3-1 - DO jpt = 0,dffts%nr2-1 + DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 - rpos(lpt,1) = REAL(ipt)/dffts%nr1 - rpos(lpt,2) = REAL(jpt)/dffts%nr2 - rpos(lpt,3) = REAL(kpt)/dffts%nr3 + rpos(lpt,1) = REAL(ipt)/dffts%nr1 + rpos(lpt,2) = REAL(jpt)/dffts%nr2 + rpos(lpt,3) = REAL(kpt)/dffts%nr3 ENDDO ENDDO ENDDO @@ -3499,20 +3499,20 @@ SUBROUTINE compute_amn_with_scdm #if defined(__MPI) CALL gather_grid(dffts,psic,psic_all) norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi + psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi DO iw = 1,n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) nowfc(iw,locibnd) = phase(iw)*psic_all(piv(iw))*focc(locibnd) ENDDO #else norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi + psic(1:nrtot) = psic(1:nrtot)/ norm_psi DO iw = 1,n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) nowfc(iw,locibnd) = phase(iw)*psic(piv(iw))*focc(locibnd) @@ -3606,7 +3606,7 @@ subroutine orient_gf_spinor(npw) gf_spinor(istart:istart+npw-1, iw_spinor) = gf(1:npw, iw) iw_spinor = iw_spinor + 1 enddo - enddo + enddo else DO iw = 1,n_proj spin_z_pos=.false.;spin_z_neg=.false. @@ -3624,7 +3624,7 @@ subroutine orient_gf_spinor(npw) else ipol=(3+spin_eig(iw))/2 endif - istart = (ipol-1)*npwx + 1 + istart = (ipol-1)*npwx + 1 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw) else if(spin_eig(iw)==1) then @@ -3635,7 +3635,7 @@ subroutine orient_gf_spinor(npw) fac(2)=(1.0_dp/sqrt(1-spin_qaxis(3,iw)))*cmplx(spin_qaxis(1,iw),spin_qaxis(2,iw),dp) endif gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1) - gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) + gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) endif enddo endif @@ -3812,7 +3812,7 @@ SUBROUTINE write_plot ALLOCATE(psic_small(n1by2*n2by2*n3by2)) psic_small = (0.0_DP, 0.0_DP) ELSE - ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) + ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) psic_nc_small = (0.0_DP, 0.0_DP) ENDIF ENDIF @@ -4080,7 +4080,7 @@ SUBROUTINE write_parity kgamma=1 ELSE ! NP: "down" component kgamma=2 - ENDIF + ENDIF ENDIF ! ! building the evc array corresponding to the Gamma point @@ -4922,5 +4922,3 @@ SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial) DEALLOCATE (bes, func_r, r, rij, aux ) RETURN END SUBROUTINE radialpart - - diff --git a/pwscf/v6.4/pw2wannier90.f90 b/pwscf/v6.4/pw2wannier90.f90 index bd4dab647..f3c36b90e 100644 --- a/pwscf/v6.4/pw2wannier90.f90 +++ b/pwscf/v6.4/pw2wannier90.f90 @@ -11,7 +11,7 @@ ! Arash Mostofi - gamma point and transport things ! Timo Thonhauser, Graham Lopez, Ivo Souza ! uHu, uIu terms for orbital magnetisation -! please send bugs and comments to +! please send bugs and comments to ! Jonathan Yates and Arash Mostofi ! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs ! Valerio Vitale - Selected columns of density matrix (SCDM) @@ -38,10 +38,10 @@ module wannier iun_uIu !ivo ! end change Lopez, Thonhauser, Souza integer :: n_wannier !number of WF - integer :: n_proj !number of projection + integer :: n_proj !number of projection complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier) - complex(DP), allocatable :: gf_spinor(:,:) - complex(DP), allocatable :: sgf_spinor(:,:) + complex(DP), allocatable :: gf_spinor(:,:) + complex(DP), allocatable :: sgf_spinor(:,:) integer :: ispinw, ikstart, ikstop, iknum character(LEN=15) :: wan_mode ! running mode logical :: logwann, wvfn_formatted, write_unk, write_eig, & @@ -72,7 +72,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -354,7 +354,7 @@ PROGRAM pw2wannier90 write(stdout,*) ' -----------------------------------' write(stdout,*) ' *** Non-collinear calculation is ' write(stdout,*) ' required for spin ' - write(stdout,*) ' term to be computed ' + write(stdout,*) ' term to be computed ' write(stdout,*) ' -----------------------------------' endif IF(write_uHu.or.write_uIu) THEN @@ -784,7 +784,7 @@ SUBROUTINE read_nnkp USE wannier IMPLICIT NONE - ! + ! INTEGER, EXTERNAL :: find_free_unit ! real(DP) :: g_(3), gg_ @@ -924,18 +924,18 @@ SUBROUTINE read_nnkp CALL mp_bcast(old_spinor_proj,ionode_id, world_comm) IF(old_spinor_proj)THEN - WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') - WRITE(stdout,'(" The pw.x calculation was done with non-collinear spin ")') - WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') - WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') -! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') -! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') - WRITE(stdout,'(/," ****** end WARNING ****** ",//)') + WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') + WRITE(stdout,'(" The pw.x calculation was done with non-collinear spin ")') + WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') + WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') +! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') +! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') + WRITE(stdout,'(/," ****** end WARNING ****** ",//)') ! CALL errore("pw2wannier90","Spinorbit without spinor=T",1) - ENDIF + ENDIF ! It is not clear if the next instruction is required or not, it probably depend - ! on the version of wannier90 that was used to generate the nnkp file: + ! on the version of wannier90 that was used to generate the nnkp file: IF(old_spinor_proj) THEN n_wannier=n_proj*2 ELSE @@ -946,7 +946,7 @@ SUBROUTINE read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) if(noncolin.and..not.old_spinor_proj) then - ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) + ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif IF (ionode) THEN ! read from ionode only @@ -988,7 +988,7 @@ SUBROUTINE read_nnkp IF (n_proj > 0) THEN WRITE(stdout,'(//, " ****** begin Error message ******",/)') WRITE(stdout,'(/," Found a projection block, an auto_projections block",/)') - WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') + WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') WRITE(stdout,'(/," Please refer to the Wannier90 User guide for correct use of these flags.",/)') WRITE(stdout,'(/, " ****** end Error message ******",//)') CALL errore( 'pw2wannier90', 'Inconsistent options for projections.', 1 ) @@ -1004,7 +1004,7 @@ SUBROUTINE read_nnkp ELSE IF (scdm_proj) THEN ! Fire an error whether or not a projections block is found - CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& + CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& &//trim(seedname)//'.nnkp', 1 ) ENDIF ENDIF @@ -1325,7 +1325,7 @@ SUBROUTINE compute_dmn INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt, nir INTEGER :: ikevc, ikpevcq, s, counter, iun_dmn, ig, igp, ip, jp, np, iw, jw COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:),sr(:,:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), phs(:,:) real(DP), ALLOCATABLE :: qg(:), workg(:) @@ -1776,7 +1776,7 @@ SUBROUTINE compute_dmn ! compute the phase phase(:) = (0.d0,0.d0) ! missing phase G of above is given here and below. - IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) + IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) CALL invfft ('Wave', phase, dffts) do n=1,nbnd if(excluded_band(n)) cycle @@ -1985,7 +1985,7 @@ SUBROUTINE compute_mmn CALL start_clock( 'compute_mmn' ) - + any_uspp = any(upf(1:ntyp)%tvanp) ALLOCATE( phase(dffts%nnr) ) @@ -2292,7 +2292,7 @@ SUBROUTINE compute_mmn ENDDO !ib ENDDO !ik - + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn) IF (gamma_only) DEALLOCATE(aux2) @@ -2412,7 +2412,7 @@ SUBROUTINE compute_spin IF (ionode) then iun_spn = find_free_unit() CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(spn_formatted) then OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted') WRITE (iun_spn,*) header !ivo @@ -2468,7 +2468,7 @@ SUBROUTINE compute_spin sigma_y_aug = (0.0d0, 0.0d0) sigma_z_aug = (0.0d0, 0.0d0) ijkb0 = 0 - + DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat @@ -2502,7 +2502,7 @@ SUBROUTINE compute_spin be_m(ih, is1) = becp%nc(ikb, is1, m) ENDDO ENDIF - ENDDO + ENDDO DO ih = 1, nh(np) DO jh = 1, nh(np) sigma_x_aug = sigma_x_aug & @@ -2517,7 +2517,7 @@ SUBROUTINE compute_spin sigma_z_aug = sigma_z_aug & + qq_nt(ih,jh,np) * ( be_m(jh,1)*conjg(be_n(ih,1)) - be_m(jh,2)*conjg(be_n(ih,2)) ) ENDDO - ENDDO + ENDDO ijkb0 = ijkb0 + nh(np) ENDIF ENDDO @@ -2526,11 +2526,11 @@ SUBROUTINE compute_spin IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np) ENDDO ENDIF - ENDDO + ENDDO spn_aug(1, counter) = sigma_x_aug spn_aug(2, counter) = sigma_y_aug spn_aug(3, counter) = sigma_z_aug - endif + endif ENDDO ENDDO if(ionode) then ! root node for i/o @@ -2540,15 +2540,15 @@ SUBROUTINE compute_spin do n=1,m counter=counter+1 do s=1,3 - write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) + write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) enddo enddo enddo else ! fast unformatted way write(iun_spn) ((spn(s,m) + spn_aug(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2)) endif - endif ! end of root activity - + endif ! end of root activity + ENDIF @@ -2611,7 +2611,7 @@ SUBROUTINE compute_orb INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt INTEGER :: ikevc, ikpevcq, s, counter COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) real(DP), ALLOCATABLE :: qg(:), ylm(:,:), workg(:) @@ -2668,8 +2668,8 @@ SUBROUTINE compute_orb !==================================================================== ! ! The following code was inserted by Timo Thonhauser, Ivo Souza, and - ! Graham Lopez in order to calculate the matrix elements - ! necessary for the Wannier interpolation + ! Graham Lopez in order to calculate the matrix elements + ! necessary for the Wannier interpolation ! of the orbital magnetization ! !==================================================================== @@ -2686,40 +2686,40 @@ SUBROUTINE compute_orb ! allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),& evc_b2(npol*npwx,nbnd),& - evc_aux(npol*npwx,nbnd)) + evc_aux(npol*npwx,nbnd)) ! if(write_uHu) then allocate(H_evc(npol*npwx,nbnd)) - write(stdout,*) + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uHu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uhu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uHu_formatted) then open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED') - write (iun_uhu,*) header + write (iun_uhu,*) header write (iun_uhu,*) nbnd, iknum, nnb else open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED') - write (iun_uhu) header + write (iun_uhu) header write (iun_uhu) nbnd, iknum, nnb endif endif endif - if(write_uIu) then - write(stdout,*) + if(write_uIu) then + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uIu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uIu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uIu_formatted) then open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED') write (iun_uIu,*) header @@ -2766,7 +2766,7 @@ SUBROUTINE compute_orb ! ! loop on bands evc_aux = ( 0.0D0, 0.0D0 ) - do n = 1, nbnd + do n = 1, nbnd !ivo replaced dummy m --> n everywhere on this do loop, ! for consistency w/ band indices in comments if (excluded_band(n)) cycle @@ -2781,20 +2781,20 @@ SUBROUTINE compute_orb ! ivo igk_b1, npw_b1 --> igk_b2, npw_b2 ! multiply by phase in real space - '1' unless neighbor is in a bordering BZ call invfft ('Wave', psic_nc(:,ipol), dffts) - psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result iend=istart+npw-1 - evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b2 on RHS. Do you agree?! - psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) + psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) call invfft ('Wave', psic, dffts) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) end if end do !n @@ -2836,25 +2836,25 @@ SUBROUTINE compute_orb ! psic_nc = ( 0.0D0, 0.0D0 ) !ivo istart=(ipol-1)*npwx+1 iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1 - psic_nc(dffts%nl (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 + psic_nc(dffts%nl (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 ! multiply by phase in real space - '1' unless neighbor is in a different BZ call invfft ('Wave', psic_nc(:,ipol), dffts) !psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * conjg(phase(1:nrxxs)) psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ! save the result - aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 aux = ( 0.0D0 ) psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b1 on RHS. Do you agree?! - psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 call invfft ('Wave', psic, dffts) - !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) - aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) end if ! @@ -2865,7 +2865,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,H_evc(1,n),1) + & zdotc (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,H_evc(1,n),1) end if mmn = mmn * rytoev ! because wannier90 works in eV @@ -2881,7 +2881,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,evc_aux(1,n),1) + & zdotc (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,evc_aux(1,n),1) end if call mp_sum(mmn, intra_pool_comm) @@ -2962,7 +2962,7 @@ SUBROUTINE compute_orb ! ! ! - + IF (gamma_only) DEALLOCATE(aux2) DEALLOCATE (phase) IF(noncolin) THEN @@ -3094,9 +3094,9 @@ SUBROUTINE compute_amn ! below we compute the product of beta functions with trial func. IF (gamma_only) THEN CALL calbec ( npw, vkb, gf, becp, n_proj ) - ELSE if (noncolin) then + ELSE if (noncolin) then CALL calbec ( npw, vkb, gf_spinor, becp, n_proj ) - else + else CALL calbec ( npw, vkb, gf, becp, n_proj ) ENDIF ! and we use it for the product S|trial_func> @@ -3185,7 +3185,7 @@ SUBROUTINE compute_amn ENDDO else ! general routine - ! for quantisation axis (a,b,c) + ! for quantisation axis (a,b,c) ! 'up' eigenvector is 1/sqrt(1+c) [c+1,a+ib] ! 'down' eigenvector is 1/sqrt(1-c) [c-1,a+ib] if(spin_eig(iw)==1) then @@ -3207,7 +3207,7 @@ SUBROUTINE compute_amn CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+amn_tmp else - amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) + amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+fac(ipol)*amn_tmp endif @@ -3246,7 +3246,7 @@ SUBROUTINE compute_amn ENDIF ENDDO ENDDO - ENDIF noncolin_case + ENDIF noncolin_case ENDDO ! k-points DEALLOCATE (sgf,csph, gf_spinor, sgf_spinor) IF(any_uspp) THEN @@ -3290,12 +3290,12 @@ SUBROUTINE compute_amn_with_scdm IMPLICIT NONE INTEGER, EXTERNAL :: find_free_unit - COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD - INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization - COMPLEX(DP) :: tmp_cwork(2) + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + COMPLEX(DP) :: tmp_cwork(2) COMPLEX(DP) :: nowfc_tmp ! jml REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & @@ -3335,13 +3335,13 @@ SUBROUTINE compute_amn_with_scdm call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) ENDIF ! vv: Allocate all the variables for the SCDM method: - ! 1)For the QR decomposition + ! 1)For the QR decomposition ! 2)For the unk's on the real grid - ! 3)For the SVD + ! 3)For the SVD IF(TRIM(scdm_entanglement) == 'isolated') THEN numbands=n_wannier nbtot=n_wannier + nexband - ELSE + ELSE numbands=nbnd-nexband nbtot=nbnd ENDIF @@ -3399,7 +3399,7 @@ SUBROUTINE compute_amn_with_scdm DO WHILE(sumk/=0.0_DP .and. ik < iknum) ik = ik + 1 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) - IF (sumk==0.0_DP) THEN + IF (sumk==0.0_DP) THEN found_gamma = .true. gamma_idx = ik ENDIF @@ -3434,12 +3434,12 @@ SUBROUTINE compute_amn_with_scdm ! vv: Gamma only ! vv: Build Psi_k = Unk * focc norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi + psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic_all(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #else norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi + psic(1:nrtot) = psic(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #endif @@ -3474,7 +3474,7 @@ SUBROUTINE compute_amn_with_scdm rpos(:,:) = 0.0_DP cpos(:,:) = 0.0_DP DO kpt = 0,dffts%nr3-1 - DO jpt = 0,dffts%nr2-1 + DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 rpos(lpt,1) = REAL(ipt, DP) / REAL(dffts%nr1, DP) @@ -3511,14 +3511,14 @@ SUBROUTINE compute_amn_with_scdm npw = ngk(ik) ALLOCATE(phase_g(npw, n_wannier)) DO iw = 1, n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) DO ig_local = 1, npw ig = igk_k(ig_local,ik) - tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & & + cpos(iw,2) * REAL(mill(2,ig), DP) & & + cpos(iw,3) * REAL(mill(3,ig), DP) ) phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) @@ -3647,13 +3647,13 @@ SUBROUTINE compute_amn_with_scdm_spinor IMPLICIT NONE INTEGER, EXTERNAL :: find_free_unit - COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD - INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization INTEGER, ALLOCATABLE :: piv_pos(:), piv_spin(:) ! jml: position and spin index of piv - COMPLEX(DP) :: tmp_cwork(2) + COMPLEX(DP) :: tmp_cwork(2) COMPLEX(DP) :: nowfc_tmp ! jml REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & @@ -3693,13 +3693,13 @@ SUBROUTINE compute_amn_with_scdm_spinor call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) ENDIF ! vv: Allocate all the variables for the SCDM method: - ! 1)For the QR decomposition + ! 1)For the QR decomposition ! 2)For the unk's on the real grid - ! 3)For the SVD + ! 3)For the SVD IF(TRIM(scdm_entanglement) == 'isolated') THEN numbands=n_wannier nbtot=n_wannier + nexband - ELSE + ELSE numbands=nbnd-nexband nbtot=nbnd ENDIF @@ -3759,7 +3759,7 @@ SUBROUTINE compute_amn_with_scdm_spinor DO WHILE(sumk/=0.0_DP .and. ik < iknum) ik = ik + 1 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) - IF (sumk==0.0_DP) THEN + IF (sumk==0.0_DP) THEN found_gamma = .true. gamma_idx = ik ENDIF @@ -3853,7 +3853,7 @@ SUBROUTINE compute_amn_with_scdm_spinor rpos(:,:) = 0.0_DP cpos(:,:) = 0.0_DP DO kpt = 0,dffts%nr3-1 - DO jpt = 0,dffts%nr2-1 + DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 rpos(lpt,1) = DBLE(ipt)/DBLE(dffts%nr1) @@ -3890,14 +3890,14 @@ SUBROUTINE compute_amn_with_scdm_spinor npw = ngk(ik) ALLOCATE(phase_g(npw, n_wannier)) DO iw = 1, n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) DO ig_local = 1, npw ig = igk_k(ig_local,ik) - tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & & + cpos(iw,2) * REAL(mill(2,ig), DP) & & + cpos(iw,3) * REAL(mill(3,ig), DP) ) phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) @@ -3919,7 +3919,7 @@ SUBROUTINE compute_amn_with_scdm_spinor ELSE call errore('compute_amn','scdm_entanglement value not recognized.',1) END IF - + norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) & + REAL(SUM( evc(1+npwx:npw+npwx,ibnd) * CONJG(evc(1+npwx:npw+npwx,ibnd)) )) CALL mp_sum(norm_psi, intra_pool_comm) @@ -3961,7 +3961,7 @@ SUBROUTINE compute_amn_with_scdm_spinor IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) #endif DEALLOCATE(cwork) - + Amat = MATMUL(Umat,VTmat) CALL start_clock( 'scdm_write' ) @@ -4031,7 +4031,7 @@ subroutine orient_gf_spinor(npw) gf_spinor(istart:istart+npw-1, iw_spinor) = gf(1:npw, iw) iw_spinor = iw_spinor + 1 enddo - enddo + enddo else DO iw = 1,n_proj spin_z_pos=.false.;spin_z_neg=.false. @@ -4049,7 +4049,7 @@ subroutine orient_gf_spinor(npw) else ipol=(3+spin_eig(iw))/2 endif - istart = (ipol-1)*npwx + 1 + istart = (ipol-1)*npwx + 1 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw) else if(spin_eig(iw)==1) then @@ -4060,7 +4060,7 @@ subroutine orient_gf_spinor(npw) fac(2)=(1.0_dp/sqrt(1-spin_qaxis(3,iw)))*cmplx(spin_qaxis(1,iw),spin_qaxis(2,iw),dp) endif gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1) - gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) + gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) endif enddo endif @@ -4237,7 +4237,7 @@ SUBROUTINE write_plot ALLOCATE(psic_small(n1by2*n2by2*n3by2)) psic_small = (0.0_DP, 0.0_DP) ELSE - ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) + ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) psic_nc_small = (0.0_DP, 0.0_DP) ENDIF ENDIF @@ -4505,7 +4505,7 @@ SUBROUTINE write_parity kgamma=1 ELSE ! NP: "down" component kgamma=2 - ENDIF + ENDIF ENDIF ! ! building the evc array corresponding to the Gamma point diff --git a/pwscf/v6.5/pw2wannier90.f90 b/pwscf/v6.5/pw2wannier90.f90 index 7fbe5389d..17947ef23 100644 --- a/pwscf/v6.5/pw2wannier90.f90 +++ b/pwscf/v6.5/pw2wannier90.f90 @@ -11,7 +11,7 @@ ! Arash Mostofi - gamma point and transport things ! Timo Thonhauser, Graham Lopez, Ivo Souza ! uHu, uIu terms for orbital magnetisation -! please send bugs and comments to +! please send bugs and comments to ! Jonathan Yates and Arash Mostofi ! Takashi Koretsune and Florian Thoele -- noncollinear and USPPs ! Valerio Vitale - Selected columns of density matrix (SCDM) @@ -38,10 +38,10 @@ module wannier iun_uIu !ivo ! end change Lopez, Thonhauser, Souza integer :: n_wannier !number of WF - integer :: n_proj !number of projection + integer :: n_proj !number of projection complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier) - complex(DP), allocatable :: gf_spinor(:,:) - complex(DP), allocatable :: sgf_spinor(:,:) + complex(DP), allocatable :: gf_spinor(:,:) + complex(DP), allocatable :: sgf_spinor(:,:) integer :: ispinw, ikstart, ikstop, iknum character(LEN=15) :: wan_mode ! running mode logical :: logwann, wvfn_formatted, write_unk, write_eig, & @@ -72,7 +72,7 @@ module wannier ! For implementation of wannier_lib integer :: mp_grid(3) ! dimensions of MP k-point grid real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom) - real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) + real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat) integer :: num_bands ! number of bands left after exclusions character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat) @@ -354,7 +354,7 @@ PROGRAM pw2wannier90 write(stdout,*) ' -----------------------------------' write(stdout,*) ' *** Non-collinear calculation is ' write(stdout,*) ' required for spin ' - write(stdout,*) ' term to be computed ' + write(stdout,*) ' term to be computed ' write(stdout,*) ' -----------------------------------' endif IF(write_uHu.or.write_uIu) THEN @@ -784,7 +784,7 @@ SUBROUTINE read_nnkp USE wannier IMPLICIT NONE - ! + ! INTEGER, EXTERNAL :: find_free_unit ! real(DP) :: g_(3), gg_ @@ -924,18 +924,18 @@ SUBROUTINE read_nnkp CALL mp_bcast(old_spinor_proj,ionode_id, world_comm) IF(old_spinor_proj)THEN - WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') - WRITE(stdout,'(" The pw.x calculation was done with non-collinear spin ")') - WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') - WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') -! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') -! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') - WRITE(stdout,'(/," ****** end WARNING ****** ",//)') + WRITE(stdout,'(//," ****** begin WARNING ****** ",/)') + WRITE(stdout,'(" The pw.x calculation was done with non-collinear spin ")') + WRITE(stdout,'(" but spinor = T was not specified in the wannier90 .win file!")') + WRITE(stdout,'(" Please set spinor = T and rerun wannier90.x -pp ")') +! WRITE(stdout,'(/," If you are trying to reuse an old nnkp file, you can remove ")') +! WRITE(stdout,'(" this check from pw2wannir90.f90 line 870, and recompile. ")') + WRITE(stdout,'(/," ****** end WARNING ****** ",//)') ! CALL errore("pw2wannier90","Spinorbit without spinor=T",1) - ENDIF + ENDIF ! It is not clear if the next instruction is required or not, it probably depend - ! on the version of wannier90 that was used to generate the nnkp file: + ! on the version of wannier90 that was used to generate the nnkp file: IF(old_spinor_proj) THEN n_wannier=n_proj*2 ELSE @@ -946,7 +946,7 @@ SUBROUTINE read_nnkp l_w(n_proj), mr_w(n_proj), r_w(n_proj), & zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) ) if(noncolin.and..not.old_spinor_proj) then - ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) + ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) ) endif IF (ionode) THEN ! read from ionode only @@ -988,7 +988,7 @@ SUBROUTINE read_nnkp IF (n_proj > 0) THEN WRITE(stdout,'(//, " ****** begin Error message ******",/)') WRITE(stdout,'(/," Found a projection block, an auto_projections block",/)') - WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') + WRITE(stdout,'(/," and scdm_proj = T in the input file. These three options are inconsistent.",/)') WRITE(stdout,'(/," Please refer to the Wannier90 User guide for correct use of these flags.",/)') WRITE(stdout,'(/, " ****** end Error message ******",//)') CALL errore( 'pw2wannier90', 'Inconsistent options for projections.', 1 ) @@ -1004,7 +1004,7 @@ SUBROUTINE read_nnkp ELSE IF (scdm_proj) THEN ! Fire an error whether or not a projections block is found - CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& + CALL errore( 'pw2wannier90', 'scdm_proj = T but cannot find an auto_projections block in '& &//trim(seedname)//'.nnkp', 1 ) ENDIF ENDIF @@ -1325,7 +1325,7 @@ SUBROUTINE compute_dmn INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt, nir INTEGER :: ikevc, ikpevcq, s, counter, iun_dmn, ig, igp, ip, jp, np, iw, jw COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:),sr(:,:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), phs(:,:) real(DP), ALLOCATABLE :: qg(:), workg(:) @@ -1775,7 +1775,7 @@ SUBROUTINE compute_dmn ! compute the phase phase(:) = (0.d0,0.d0) ! missing phase G of above is given here and below. - IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) + IF(iks2g(ik,isym) >= 0) phase(dffts%nl(iks2g(ik,isym)))=(1d0,0d0) CALL invfft ('Wave', phase, dffts) do n=1,nbnd if(excluded_band(n)) cycle @@ -1984,7 +1984,7 @@ SUBROUTINE compute_mmn CALL start_clock( 'compute_mmn' ) - + any_uspp = any(upf(1:ntyp)%tvanp) ALLOCATE( phase(dffts%nnr) ) @@ -2290,7 +2290,7 @@ SUBROUTINE compute_mmn ENDDO !ib ENDDO !ik - + IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn) IF (gamma_only) DEALLOCATE(aux2) @@ -2409,7 +2409,7 @@ SUBROUTINE compute_spin IF (ionode) then iun_spn = find_free_unit() CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(spn_formatted) then OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted') WRITE (iun_spn,*) header !ivo @@ -2465,7 +2465,7 @@ SUBROUTINE compute_spin sigma_y_aug = (0.0d0, 0.0d0) sigma_z_aug = (0.0d0, 0.0d0) ijkb0 = 0 - + DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat @@ -2499,7 +2499,7 @@ SUBROUTINE compute_spin be_m(ih, is1) = becp%nc(ikb, is1, m) ENDDO ENDIF - ENDDO + ENDDO DO ih = 1, nh(np) DO jh = 1, nh(np) sigma_x_aug = sigma_x_aug & @@ -2514,7 +2514,7 @@ SUBROUTINE compute_spin sigma_z_aug = sigma_z_aug & + qq_nt(ih,jh,np) * ( be_m(jh,1)*conjg(be_n(ih,1)) - be_m(jh,2)*conjg(be_n(ih,2)) ) ENDDO - ENDDO + ENDDO ijkb0 = ijkb0 + nh(np) ENDIF ENDDO @@ -2523,11 +2523,11 @@ SUBROUTINE compute_spin IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np) ENDDO ENDIF - ENDDO + ENDDO spn_aug(1, counter) = sigma_x_aug spn_aug(2, counter) = sigma_y_aug spn_aug(3, counter) = sigma_z_aug - endif + endif ENDDO ENDDO if(ionode) then ! root node for i/o @@ -2537,15 +2537,15 @@ SUBROUTINE compute_spin do n=1,m counter=counter+1 do s=1,3 - write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) + write(iun_spn,'(2es26.16)') spn(s,counter) + spn_aug(s,counter) enddo enddo enddo else ! fast unformatted way write(iun_spn) ((spn(s,m) + spn_aug(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2)) endif - endif ! end of root activity - + endif ! end of root activity + ENDIF @@ -2608,7 +2608,7 @@ SUBROUTINE compute_orb INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt INTEGER :: ikevc, ikpevcq, s, counter COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), & - becp2(:,:), Mkb(:,:), aux_nc(:,:) + becp2(:,:), Mkb(:,:), aux_nc(:,:) real(DP), ALLOCATABLE :: rbecp2(:,:) COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:) real(DP), ALLOCATABLE :: qg(:), ylm(:,:) @@ -2668,8 +2668,8 @@ SUBROUTINE compute_orb !==================================================================== ! ! The following code was inserted by Timo Thonhauser, Ivo Souza, and - ! Graham Lopez in order to calculate the matrix elements - ! necessary for the Wannier interpolation + ! Graham Lopez in order to calculate the matrix elements + ! necessary for the Wannier interpolation ! of the orbital magnetization ! !==================================================================== @@ -2683,40 +2683,40 @@ SUBROUTINE compute_orb ! allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),& allocate(evc_b1(npol*npwx,nbnd),& evc_b2(npol*npwx,nbnd),& - evc_aux(npol*npwx,nbnd)) + evc_aux(npol*npwx,nbnd)) ! if(write_uHu) then allocate(H_evc(npol*npwx,nbnd)) - write(stdout,*) + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uHu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uhu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uHu_formatted) then open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED') - write (iun_uhu,*) header + write (iun_uhu,*) header write (iun_uhu,*) nbnd-nexband, iknum, nnb else open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED') - write (iun_uhu) header + write (iun_uhu) header write (iun_uhu) nbnd-nexband, iknum, nnb endif endif endif - if(write_uIu) then - write(stdout,*) + if(write_uIu) then + write(stdout,*) write(stdout,*) ' -----------------' write(stdout,*) ' *** Compute uIu ' write(stdout,*) ' -----------------' - write(stdout,*) + write(stdout,*) iun_uIu = find_free_unit() if (ionode) then CALL date_and_tim( cdate, ctime ) - header='Created on '//cdate//' at '//ctime + header='Created on '//cdate//' at '//ctime if(uIu_formatted) then open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED') write (iun_uIu,*) header @@ -2765,7 +2765,7 @@ SUBROUTINE compute_orb ! ! loop on bands evc_aux = ( 0.0D0, 0.0D0 ) - do n = 1, nbnd + do n = 1, nbnd !ivo replaced dummy m --> n everywhere on this do loop, ! for consistency w/ band indices in comments if (excluded_band(n)) cycle @@ -2781,23 +2781,23 @@ SUBROUTINE compute_orb ! ivo igk_b1, npw_b1 --> igk_b2, npw_b2 ! multiply by phase in real space - '1' unless neighbor is in a bordering BZ call invfft ('Wave', psic_nc(:,ipol), dffts) - psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) + psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic_nc(:,ipol), dffts) ENDIF ! save the result iend=istart+npw-1 - evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + evc_aux(istart:iend,n) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b2 on RHS. Do you agree?! - psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) + psic(dffts%nl (igk_k(1:npw_b2,ikp_b2) ) ) = evc_b2(1:npw_b2, n) IF (.not.zerophase(ik,i_b2)) THEN call invfft ('Wave', psic, dffts) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) ENDIF - evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + evc_aux(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) ) end if end do !n @@ -2844,7 +2844,7 @@ SUBROUTINE compute_orb ! psic_nc = ( 0.0D0, 0.0D0 ) !ivo istart=(ipol-1)*npwx+1 iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1 - psic_nc(dffts%nl (igk_k(1:npw_b1,ikp_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 + psic_nc(dffts%nl (igk_k(1:npw_b1,ikp_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1 IF (.not.zerophase(ik,i_b1)) THEN ! multiply by phase in real space - '1' unless neighbor is in a different BZ call invfft ('Wave', psic_nc(:,ipol), dffts) @@ -2853,21 +2853,21 @@ SUBROUTINE compute_orb call fwfft ('Wave', psic_nc(:,ipol), dffts) ENDIF ! save the result - aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) + aux_nc(1:npw,ipol) = psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) end do else ! this is modeled after the pre-existing code at 1162 aux = ( 0.0D0 ) psic = ( 0.0D0, 0.0D0 ) ! Graham, changed npw --> npw_b1 on RHS. Do you agree?! -! psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 - psic(dffts%nl (igk_k(1:npw_b1,ikp_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 +! psic(dffts%nl (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 + psic(dffts%nl (igk_k(1:npw_b1,ikp_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1 IF (.not.zerophase(ik,i_b1)) THEN call invfft ('Wave', psic, dffts) - !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) - psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) + !psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs)) + psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr)) call fwfft ('Wave', psic, dffts) ENDIF - aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) + aux(1:npw) = psic(dffts%nl (igk_k(1:npw,ik) ) ) end if ! @@ -2880,7 +2880,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,H_evc(1,n),1) + & zdotc (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,H_evc(1,n),1) end if mmn = mmn * rytoev ! because wannier90 works in eV @@ -2898,7 +2898,7 @@ SUBROUTINE compute_orb if(noncolin) then mmn = zdotc (npw, aux_nc(1,1),1,evc_aux(1,n),1) + & zdotc (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1) - else + else mmn = zdotc (npw, aux,1,evc_aux(1,n),1) end if call mp_sum(mmn, intra_pool_comm) @@ -2978,7 +2978,7 @@ SUBROUTINE compute_orb ! ! ! - + ! IF (gamma_only) DEALLOCATE(aux2) DEALLOCATE (phase) IF(noncolin) THEN @@ -3110,9 +3110,9 @@ SUBROUTINE compute_amn ! below we compute the product of beta functions with trial func. IF (gamma_only) THEN CALL calbec ( npw, vkb, gf, becp, n_proj ) - ELSE if (noncolin) then + ELSE if (noncolin) then CALL calbec ( npw, vkb, gf_spinor, becp, n_proj ) - else + else CALL calbec ( npw, vkb, gf, becp, n_proj ) ENDIF ! and we use it for the product S|trial_func> @@ -3201,7 +3201,7 @@ SUBROUTINE compute_amn ENDDO else ! general routine - ! for quantisation axis (a,b,c) + ! for quantisation axis (a,b,c) ! 'up' eigenvector is 1/sqrt(1+c) [c+1,a+ib] ! 'down' eigenvector is 1/sqrt(1-c) [c-1,a+ib] if(spin_eig(iw)==1) then @@ -3223,7 +3223,7 @@ SUBROUTINE compute_amn CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+amn_tmp else - amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) + amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1) CALL mp_sum(amn_tmp, intra_pool_comm) amn=amn+fac(ipol)*amn_tmp endif @@ -3262,7 +3262,7 @@ SUBROUTINE compute_amn ENDIF ENDDO ENDDO - ENDIF noncolin_case + ENDIF noncolin_case ENDDO ! k-points DEALLOCATE (sgf,csph, gf_spinor, sgf_spinor) IF(any_uspp) THEN @@ -3306,12 +3306,12 @@ SUBROUTINE compute_amn_with_scdm IMPLICIT NONE INTEGER, EXTERNAL :: find_free_unit - COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD - INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization - COMPLEX(DP) :: tmp_cwork(2) + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + COMPLEX(DP) :: tmp_cwork(2) COMPLEX(DP) :: nowfc_tmp ! jml REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & @@ -3351,13 +3351,13 @@ SUBROUTINE compute_amn_with_scdm call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) ENDIF ! vv: Allocate all the variables for the SCDM method: - ! 1)For the QR decomposition + ! 1)For the QR decomposition ! 2)For the unk's on the real grid - ! 3)For the SVD + ! 3)For the SVD IF(TRIM(scdm_entanglement) == 'isolated') THEN numbands=n_wannier nbtot=n_wannier + nexband - ELSE + ELSE numbands=nbnd-nexband nbtot=nbnd ENDIF @@ -3415,7 +3415,7 @@ SUBROUTINE compute_amn_with_scdm DO WHILE(sumk/=0.0_DP .and. ik < iknum) ik = ik + 1 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) - IF (sumk==0.0_DP) THEN + IF (sumk==0.0_DP) THEN found_gamma = .true. gamma_idx = ik ENDIF @@ -3450,12 +3450,12 @@ SUBROUTINE compute_amn_with_scdm ! vv: Gamma only ! vv: Build Psi_k = Unk * focc norm_psi = sqrt(real(sum(psic_all(1:nrtot)*conjg(psic_all(1:nrtot))),kind=DP)) - psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi + psic_all(1:nrtot) = psic_all(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic_all(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #else norm_psi = sqrt(real(sum(psic(1:nrtot)*conjg(psic(1:nrtot))),kind=DP)) - psic(1:nrtot) = psic(1:nrtot)/ norm_psi + psic(1:nrtot) = psic(1:nrtot)/ norm_psi psi_gamma(1:nrtot,locibnd) = psic(1:nrtot) psi_gamma(1:nrtot,locibnd) = psi_gamma(1:nrtot,locibnd) * f_gamma #endif @@ -3490,7 +3490,7 @@ SUBROUTINE compute_amn_with_scdm rpos(:,:) = 0.0_DP cpos(:,:) = 0.0_DP DO kpt = 0,dffts%nr3-1 - DO jpt = 0,dffts%nr2-1 + DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 rpos(lpt,1) = REAL(ipt, DP) / REAL(dffts%nr1, DP) @@ -3527,14 +3527,14 @@ SUBROUTINE compute_amn_with_scdm npw = ngk(ik) ALLOCATE(phase_g(npw, n_wannier)) DO iw = 1, n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) DO ig_local = 1, npw ig = igk_k(ig_local,ik) - tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & & + cpos(iw,2) * REAL(mill(2,ig), DP) & & + cpos(iw,3) * REAL(mill(3,ig), DP) ) phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) @@ -3663,13 +3663,13 @@ SUBROUTINE compute_amn_with_scdm_spinor IMPLICIT NONE INTEGER, EXTERNAL :: find_free_unit - COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & + COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc1(:,:), nowfc(:,:), psi_gamma(:,:), & qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml REAL(DP), ALLOCATABLE :: focc(:), rwork(:), rwork2(:), singval(:), rpos(:,:), cpos(:,:) ! vv: Real array for the QR factorization and SVD - INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization + INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization INTEGER, ALLOCATABLE :: piv_pos(:), piv_spin(:) ! jml: position and spin index of piv - COMPLEX(DP) :: tmp_cwork(2) + COMPLEX(DP) :: tmp_cwork(2) COMPLEX(DP) :: nowfc_tmp ! jml REAL(DP):: ddot, sumk, norm_psi, f_gamma, tpi_r_dot_g INTEGER :: ik, npw, ibnd, iw, ikevc, nrtot, ipt, info, lcwork, locibnd, & @@ -3709,13 +3709,13 @@ SUBROUTINE compute_amn_with_scdm_spinor call errore('pw2wannier90','The SCDM method does not work with gamma_only calculations.',1) ENDIF ! vv: Allocate all the variables for the SCDM method: - ! 1)For the QR decomposition + ! 1)For the QR decomposition ! 2)For the unk's on the real grid - ! 3)For the SVD + ! 3)For the SVD IF(TRIM(scdm_entanglement) == 'isolated') THEN numbands=n_wannier nbtot=n_wannier + nexband - ELSE + ELSE numbands=nbnd-nexband nbtot=nbnd ENDIF @@ -3775,7 +3775,7 @@ SUBROUTINE compute_amn_with_scdm_spinor DO WHILE(sumk/=0.0_DP .and. ik < iknum) ik = ik + 1 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2) - IF (sumk==0.0_DP) THEN + IF (sumk==0.0_DP) THEN found_gamma = .true. gamma_idx = ik ENDIF @@ -3869,7 +3869,7 @@ SUBROUTINE compute_amn_with_scdm_spinor rpos(:,:) = 0.0_DP cpos(:,:) = 0.0_DP DO kpt = 0,dffts%nr3-1 - DO jpt = 0,dffts%nr2-1 + DO jpt = 0,dffts%nr2-1 DO ipt = 0,dffts%nr1-1 lpt = lpt + 1 rpos(lpt,1) = DBLE(ipt)/DBLE(dffts%nr1) @@ -3906,14 +3906,14 @@ SUBROUTINE compute_amn_with_scdm_spinor npw = ngk(ik) ALLOCATE(phase_g(npw, n_wannier)) DO iw = 1, n_wannier - phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & - &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& + phase(iw) = cmplx(COS(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & + &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))), & !*ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1)),& &SIN(2.0_DP*pi*(cpos(iw,1)*kpt_latt(1,ik) + & &cpos(iw,2)*kpt_latt(2,ik) + cpos(iw,3)*kpt_latt(3,ik))),kind=DP) !ddot(3,cpos(iw,:),1,kpt_latt(:,ik),1))) DO ig_local = 1, npw ig = igk_k(ig_local,ik) - tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & + tpi_r_dot_g = 2.0_DP * pi * ( cpos(iw,1) * REAL(mill(1,ig), DP) & & + cpos(iw,2) * REAL(mill(2,ig), DP) & & + cpos(iw,3) * REAL(mill(3,ig), DP) ) phase_g(ig_local, iw) = cmplx(COS(tpi_r_dot_g), SIN(tpi_r_dot_g), kind=DP) @@ -3935,7 +3935,7 @@ SUBROUTINE compute_amn_with_scdm_spinor ELSE call errore('compute_amn','scdm_entanglement value not recognized.',1) END IF - + norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) & + REAL(SUM( evc(1+npwx:npw+npwx,ibnd) * CONJG(evc(1+npwx:npw+npwx,ibnd)) )) CALL mp_sum(norm_psi, intra_pool_comm) @@ -3977,7 +3977,7 @@ SUBROUTINE compute_amn_with_scdm_spinor IF(info/=0) CALL errore('compute_amn','Error in computing the SVD of the PSI matrix in the SCDM method',1) #endif DEALLOCATE(cwork) - + Amat = MATMUL(Umat,VTmat) CALL start_clock( 'scdm_write' ) @@ -4047,7 +4047,7 @@ subroutine orient_gf_spinor(npw) gf_spinor(istart:istart+npw-1, iw_spinor) = gf(1:npw, iw) iw_spinor = iw_spinor + 1 enddo - enddo + enddo else DO iw = 1,n_proj spin_z_pos=.false.;spin_z_neg=.false. @@ -4065,7 +4065,7 @@ subroutine orient_gf_spinor(npw) else ipol=(3+spin_eig(iw))/2 endif - istart = (ipol-1)*npwx + 1 + istart = (ipol-1)*npwx + 1 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw) else if(spin_eig(iw)==1) then @@ -4076,7 +4076,7 @@ subroutine orient_gf_spinor(npw) fac(2)=(1.0_dp/sqrt(1-spin_qaxis(3,iw)))*cmplx(spin_qaxis(1,iw),spin_qaxis(2,iw),dp) endif gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1) - gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) + gf_spinor(npwx + 1:npwx + npw, iw) = gf(1:npw, iw) * fac(2) endif enddo endif @@ -4253,7 +4253,7 @@ SUBROUTINE write_plot ALLOCATE(psic_small(n1by2*n2by2*n3by2)) psic_small = (0.0_DP, 0.0_DP) ELSE - ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) + ALLOCATE(psic_nc_small(n1by2*n2by2*n3by2,npol)) psic_nc_small = (0.0_DP, 0.0_DP) ENDIF ENDIF @@ -4521,7 +4521,7 @@ SUBROUTINE write_parity kgamma=1 ELSE ! NP: "down" component kgamma=2 - ENDIF + ENDIF ENDIF ! ! building the evc array corresponding to the Gamma point diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt new file mode 100644 index 000000000..a93b4d107 --- /dev/null +++ b/src/CMakeLists.txt @@ -0,0 +1,62 @@ +## Source files definitions +target_sources(Wannier90_lib PRIVATE + comms.F90 + constants.F90 + disentangle.F90 + error.F90 + error_base.F90 + hamiltonian.F90 + io.F90 + kmesh.F90 + library_interface.F90 + overlap.F90 + plot.F90 + readwrite.F90 + sitesym.F90 + transport.F90 + types.F90 + utility.F90 + wannier90_readwrite.F90 + wannier90_types.F90 + wannier_lib.F90 + wannierise.F90 + ws_distance.F90 + ) +target_sources(Wannier90_exe PRIVATE + wannier_prog.F90 + ) + +## Linking targets +target_link_libraries(Wannier90_exe PRIVATE + Wannier90_lib) +set_target_properties(Wannier90_lib PROPERTIES + PUBLIC_HEADER library_interface.F90 + PUBLIC_HEADER ${CMAKE_Fortran_MODULE_DIRECTORY}/w90_helper_types.mod + ) +target_include_directories(Wannier90_lib PUBLIC + "$") +target_link_libraries(Wannier90_lib PRIVATE + BLAS::BLAS LAPACK::LAPACK) +if (WANNIER90_WITH_MPI) + target_link_libraries(Wannier90_lib PUBLIC MPI::MPI_Fortran) +endif () + +add_subdirectory(postw90) + +## Installs +if (WANNIER90_INSTALL) + install(TARGETS Wannier90_lib + EXPORT Wannier90Targets + LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT Wannier90_Runtime NAMELINK_COMPONENT Wannier90_Development + ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT Wannier90_Development + PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT Wannier90_Development + ) + install(TARGETS Wannier90_exe + EXPORT Wannier90Targets + RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR} COMPONENT Wannier90_Runtime + ) + install(TARGETS Wannier90_post + EXPORT Wannier90Targets + RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR} COMPONENT Wannier90_Runtime + ) +endif () diff --git a/src/error.F90 b/src/error.F90 index a54356129..8066d559c 100644 --- a/src/error.F90 +++ b/src/error.F90 @@ -103,4 +103,3 @@ subroutine set_error_warn(err, mesg, comm) end subroutine set_error_warn end module w90_error - diff --git a/src/plot.F90 b/src/plot.F90 index 056283934..6647a9d1a 100644 --- a/src/plot.F90 +++ b/src/plot.F90 @@ -2854,4 +2854,3 @@ subroutine plot_write_xyz(translate_home_cell, num_wann, wannier_centres, real_l end subroutine plot_write_xyz end module w90_plot - diff --git a/src/postw90/CMakeLists.txt b/src/postw90/CMakeLists.txt new file mode 100644 index 000000000..89efad1e1 --- /dev/null +++ b/src/postw90/CMakeLists.txt @@ -0,0 +1,22 @@ +target_sources(Wannier90_post PRIVATE + berry.F90 + boltzwann.F90 + dos.F90 + geninterp.F90 + get_oper.F90 + gyrotropic.F90 + kpath.F90 + kslice.F90 + postw90.F90 + postw90_common.F90 + postw90_readwrite.F90 + postw90_types.F90 + spin.F90 + wan_ham.F90 + ) +# TODO: Not buildable yet +#target_sources(Wannier90_lib PRIVATE +# pw90_library.F90 +# ) +target_link_libraries(Wannier90_post PRIVATE + Wannier90_lib) diff --git a/src/transport.F90 b/src/transport.F90 index d729d173a..90b5d32fc 100644 --- a/src/transport.F90 +++ b/src/transport.F90 @@ -4529,4 +4529,3 @@ subroutine tran_lcr_2c2_build_ham(pl_warning, real_space_ham, fermi_energy_list, end subroutine tran_lcr_2c2_build_ham end module w90_transport - diff --git a/src/w90chk2chk.F90 b/src/w90chk2chk.F90 index 6ea38347f..895ae0975 100644 --- a/src/w90chk2chk.F90 +++ b/src/w90chk2chk.F90 @@ -733,4 +733,3 @@ program w90chk2chk close (unit=stdout) end program w90chk2chk - diff --git a/src/w90spn2spn.F90 b/src/w90spn2spn.F90 index 3280ab9d5..26f2cd0e3 100644 --- a/src/w90spn2spn.F90 +++ b/src/w90spn2spn.F90 @@ -409,4 +409,3 @@ program w90spn2spn close (unit=stdout) end program w90spn2spn - diff --git a/src/wannier_lib.F90 b/src/wannier_lib.F90 index 7ef0a93c2..5c7e543e7 100644 --- a/src/wannier_lib.F90 +++ b/src/wannier_lib.F90 @@ -202,25 +202,15 @@ subroutine wannier_setup(seed__name, mp_grid_loc, num_kpts_loc, real_lattice_loc use w90_wannier90_libv1_types use w90_error, only: w90_error_type -#ifdef MPI -# if !(defined(MPI08) || defined(MPI90) || defined(MPIH)) -# error "You need to define which MPI interface you are using" -# endif -#endif - -#ifdef MPI08 +#ifdef MPI_Fortran_HAVE_F08_MODULE use mpi_f08 ! use f08 interface if possible #endif -#ifdef MPI90 +#ifdef MPI_Fortran_HAVE_F90_MODULE use mpi ! next best, use fortran90 interface #endif implicit none -#ifdef MPIH - include 'mpif.h' ! worst case, use legacy interface -#endif - type(w90_physical_constants_type) :: physics character(len=*), intent(in) :: seed__name integer, dimension(3), intent(in) :: mp_grid_loc @@ -417,7 +407,7 @@ subroutine wannier_setup(seed__name, mp_grid_loc, num_kpts_loc, real_lattice_loc end if if (w90_calcs%postproc_setup) then - call kmesh_write(exclude_bands, kmesh_info, select_proj, proj_input, verbose, kpt_latt, real_lattice, & + call kmesh_write(exclude_bands, kmesh_info, .true., proj_input, verbose, kpt_latt, real_lattice, & num_kpts, num_proj, calc_only_A, system%spinors, seedname, timer) write (stdout, '(1x,a25,f11.3,a)') 'Time to write kmesh ', io_time(), ' (sec)' write (stdout, '(/a)') ' '//trim(seedname)//'.nnkp written.' @@ -481,25 +471,15 @@ subroutine wannier_run(seed__name, mp_grid_loc, num_kpts_loc, real_lattice_loc, w90_readwrite_clean_infile, w90_readwrite_read_final_alloc, w90_readwrite_uppercase use w90_error -#ifdef MPI -# if !(defined(MPI08) || defined(MPI90) || defined(MPIH)) -# error "You need to define which MPI interface you are using" -# endif -#endif - -#ifdef MPI08 +#ifdef MPI_Fortran_HAVE_F08_MODULE use mpi_f08 ! use f08 interface if possible #endif -#ifdef MPI90 +#ifdef MPI_Fortran_HAVE_F90_MODULE use mpi ! next best, use fortran90 interface #endif implicit none -#ifdef MPIH - include 'mpif.h' ! worst case, use legacy interface -#endif - type(w90_physical_constants_type) :: physics character(len=*), intent(in) :: seed__name integer, dimension(3), intent(in) :: mp_grid_loc diff --git a/test-suite/CMakeLists.txt b/test-suite/CMakeLists.txt index 6eef9bf35..f94ca4bdc 100644 --- a/test-suite/CMakeLists.txt +++ b/test-suite/CMakeLists.txt @@ -1,71 +1,103 @@ -add_test(NAME partestw90_mpierr COMMAND ./run_tests -c partestw90_mpierr) -add_test(NAME testpostw90_boltzwann COMMAND ./run_tests -c testpostw90_boltzwann) -add_test(NAME testpostw90_example04_dos COMMAND ./run_tests -c testpostw90_example04_dos) -add_test(NAME testpostw90_example04_pdos COMMAND ./run_tests -c testpostw90_example04_pdos) -add_test(NAME testpostw90_fe_ahc COMMAND ./run_tests -c testpostw90_fe_ahc) -add_test(NAME testpostw90_fe_ahc_adaptandfermi COMMAND ./run_tests -c testpostw90_fe_ahc_adaptandfermi) -add_test(NAME testpostw90_fe_dos_spin COMMAND ./run_tests -c testpostw90_fe_dos_spin) -add_test(NAME testpostw90_fe_kpathcurv COMMAND ./run_tests -c testpostw90_fe_kpathcurv) -add_test(NAME testpostw90_fe_kpathmorbcurv COMMAND ./run_tests -c testpostw90_fe_kpathmorbcurv) -add_test(NAME testpostw90_fe_kpathmorbcurv_ws COMMAND ./run_tests -c testpostw90_fe_kpathmorbcurv_ws) -add_test(NAME testpostw90_fe_kslicecurv COMMAND ./run_tests -c testpostw90_fe_kslicecurv) -add_test(NAME testpostw90_fe_kslicemorb COMMAND ./run_tests -c testpostw90_fe_kslicemorb) -add_test(NAME testpostw90_fe_kubo_Axy COMMAND ./run_tests -c testpostw90_fe_kubo_Axy) -add_test(NAME testpostw90_fe_kubo_Szz COMMAND ./run_tests -c testpostw90_fe_kubo_Szz) -add_test(NAME testpostw90_fe_kubo_jdos COMMAND ./run_tests -c testpostw90_fe_kubo_jdos) -add_test(NAME testpostw90_fe_morb COMMAND ./run_tests -c testpostw90_fe_morb) -add_test(NAME testpostw90_fe_morbandahc COMMAND ./run_tests -c testpostw90_fe_morbandahc) -add_test(NAME testpostw90_fe_spin COMMAND ./run_tests -c testpostw90_fe_spin) -add_test(NAME testpostw90_gaas_kdotp COMMAND ./run_tests -c testpostw90_gaas_kdotp) -add_test(NAME testpostw90_gaas_sc_eta_corr COMMAND ./run_tests -c testpostw90_gaas_sc_eta_corr) -add_test(NAME testpostw90_gaas_sc_xyz COMMAND ./run_tests -c testpostw90_gaas_sc_xyz) -add_test(NAME testpostw90_gaas_sc_xyz_scphase2 COMMAND ./run_tests -c testpostw90_gaas_sc_xyz_scphase2) -add_test(NAME testpostw90_gaas_sc_xyz_scphase2_ws COMMAND ./run_tests -c testpostw90_gaas_sc_xyz_scphase2_ws) -add_test(NAME testpostw90_gaas_sc_xyz_ws COMMAND ./run_tests -c testpostw90_gaas_sc_xyz_ws) -add_test(NAME testpostw90_gaas_shc COMMAND ./run_tests -c testpostw90_gaas_shc) -add_test(NAME testpostw90_pt_kpathbandsshc COMMAND ./run_tests -c testpostw90_pt_kpathbandsshc) -add_test(NAME testpostw90_pt_kpathshc COMMAND ./run_tests -c testpostw90_pt_kpathshc) -add_test(NAME testpostw90_pt_ksliceshc COMMAND ./run_tests -c testpostw90_pt_ksliceshc) -add_test(NAME testpostw90_pt_shc COMMAND ./run_tests -c testpostw90_pt_shc) -add_test(NAME testpostw90_pt_shc_ryoo COMMAND ./run_tests -c testpostw90_pt_shc_ryoo) -add_test(NAME testpostw90_si_geninterp COMMAND ./run_tests -c testpostw90_si_geninterp) -add_test(NAME testpostw90_si_geninterp_wsdistance COMMAND ./run_tests -c testpostw90_si_geninterp_wsdistance) -add_test(NAME testpostw90_te_gyrotropic COMMAND ./run_tests -c testpostw90_te_gyrotropic) -add_test(NAME testpostw90_te_gyrotropic_C COMMAND ./run_tests -c testpostw90_te_gyrotropic_C) -add_test(NAME testpostw90_te_gyrotropic_D0 COMMAND ./run_tests -c testpostw90_te_gyrotropic_D0) -add_test(NAME testpostw90_te_gyrotropic_Dw COMMAND ./run_tests -c testpostw90_te_gyrotropic_Dw) -add_test(NAME testpostw90_te_gyrotropic_K COMMAND ./run_tests -c testpostw90_te_gyrotropic_K) -add_test(NAME testpostw90_te_gyrotropic_NOA COMMAND ./run_tests -c testpostw90_te_gyrotropic_NOA) -add_test(NAME testpostw90_te_gyrotropic_dos COMMAND ./run_tests -c testpostw90_te_gyrotropic_dos) -add_test(NAME testw90_basic1 COMMAND ./run_tests -c testw90_basic1) -add_test(NAME testw90_basic2 COMMAND ./run_tests -c testw90_basic2) -add_test(NAME testw90_benzene_gamma_val COMMAND ./run_tests -c testw90_benzene_gamma_val) -add_test(NAME testw90_benzene_gamma_val_hexcell COMMAND ./run_tests -c testw90_benzene_gamma_val_hexcell) -add_test(NAME testw90_benzene_gamma_valcond COMMAND ./run_tests -c testw90_benzene_gamma_valcond) -add_test(NAME testw90_bvec COMMAND ./run_tests -c testw90_bvec) -add_test(NAME testw90_cube_format COMMAND ./run_tests -c testw90_cube_format) -add_test(NAME testw90_disentanglement_sawfs COMMAND ./run_tests -c testw90_disentanglement_sawfs) -add_test(NAME testw90_example01 COMMAND ./run_tests -c testw90_example01) -add_test(NAME testw90_example02 COMMAND ./run_tests -c testw90_example02) -add_test(NAME testw90_example02_restart COMMAND ./run_tests -c testw90_example02_restart) -add_test(NAME testw90_example03 COMMAND ./run_tests -c testw90_example03) -add_test(NAME testw90_example03_labelinfo COMMAND ./run_tests -c testw90_example03_labelinfo) -add_test(NAME testw90_example03_optmem COMMAND ./run_tests -c testw90_example03_optmem) -add_test(NAME testw90_example04 COMMAND ./run_tests -c testw90_example04) -add_test(NAME testw90_example05 COMMAND ./run_tests -c testw90_example05) -add_test(NAME testw90_example07 COMMAND ./run_tests -c testw90_example07) -add_test(NAME testw90_example11_1 COMMAND ./run_tests -c testw90_example11_1) -add_test(NAME testw90_example11_2 COMMAND ./run_tests -c testw90_example11_2) -add_test(NAME testw90_example21_As_sp COMMAND ./run_tests -c testw90_example21_As_sp) -add_test(NAME testw90_example26 COMMAND ./run_tests -c testw90_example26) -add_test(NAME testw90_gaas_disentanglement_issue192 COMMAND ./run_tests -c testw90_gaas_disentanglement_issue192) -add_test(NAME testw90_lavo3_dissphere COMMAND ./run_tests -c testw90_lavo3_dissphere) -add_test(NAME testw90_na_chain_gamma COMMAND ./run_tests -c testw90_na_chain_gamma) -add_test(NAME testw90_nnkpt1 COMMAND ./run_tests -c testw90_nnkpt1) -add_test(NAME testw90_nnkpt2 COMMAND ./run_tests -c testw90_nnkpt2) -add_test(NAME testw90_nnkpt3 COMMAND ./run_tests -c testw90_nnkpt3) -add_test(NAME testw90_nnkpt4 COMMAND ./run_tests -c testw90_nnkpt4) -add_test(NAME testw90_nnkpt5 COMMAND ./run_tests -c testw90_nnkpt5) -add_test(NAME testw90_precond_1 COMMAND ./run_tests -c testw90_precond_1) -add_test(NAME testw90_precond_2 COMMAND ./run_tests -c testw90_precond_2) -add_test(NAME testw90_write_u_matrices COMMAND ./run_tests -c testw90_write_u_matrices) +set(test_names "") +list(APPEND test_names + partestw90_mpierr + testpostw90_boltzwann + testpostw90_example04_dos + testpostw90_example04_pdos + testpostw90_fe_ahc + testpostw90_fe_ahc_adaptandfermi + testpostw90_fe_dos_spin + testpostw90_fe_kpathcurv + testpostw90_fe_kpathmorbcurv + testpostw90_fe_kpathmorbcurv_ws + testpostw90_fe_kslicecurv + testpostw90_fe_kslicemorb + testpostw90_fe_kubo_Axy + testpostw90_fe_kubo_Szz + testpostw90_fe_kubo_jdos + testpostw90_fe_morb + testpostw90_fe_morbandahc + testpostw90_fe_spin + testpostw90_gaas_kdotp + testpostw90_gaas_sc_eta_corr + testpostw90_gaas_sc_xyz + testpostw90_gaas_sc_xyz_scphase2 + testpostw90_gaas_sc_xyz_scphase2_ws + testpostw90_gaas_sc_xyz_ws + testpostw90_gaas_shc + testpostw90_pt_kpathbandsshc + testpostw90_pt_kpathshc + testpostw90_pt_ksliceshc + testpostw90_pt_shc + testpostw90_pt_shc_ryoo + testpostw90_si_geninterp + testpostw90_si_geninterp_wsdistance + testpostw90_te_gyrotropic + testpostw90_te_gyrotropic_C + testpostw90_te_gyrotropic_D0 + testpostw90_te_gyrotropic_Dw + testpostw90_te_gyrotropic_K + testpostw90_te_gyrotropic_NOA + testpostw90_te_gyrotropic_dos + testw90_basic1 + testw90_basic2 + testw90_benzene_gamma_val + testw90_benzene_gamma_val_hexcell + testw90_benzene_gamma_valcond + testw90_bvec + testw90_cube_format + testw90_disentanglement_sawfs + testw90_example01 + testw90_example02 + testw90_example02_restart + testw90_example03 + testw90_example03_labelinfo + testw90_example03_optmem + testw90_example04 + testw90_example05 + testw90_example07 + testw90_example11_1 + testw90_example11_2 + testw90_example21_As_sp + testw90_example26 + testw90_gaas_disentanglement_issue192 + testw90_lavo3_dissphere + testw90_na_chain_gamma + testw90_nnkpt1 + testw90_nnkpt2 + testw90_nnkpt3 + testw90_nnkpt4 + testw90_nnkpt5 + testw90_precond_1 + testw90_precond_2 + testw90_write_u_matrices + ) +set(extra_files "") +list(APPEND extra_files + checkpoints + run_tests + testcode + tests + tools + ) + +## Prepare test environment +foreach (extra IN LISTS extra_files) + file(COPY ${extra} DESTINATION test-suite) +endforeach () +target_link_libraries(w90chk2chk.x PRIVATE Wannier90_lib) +target_sources(w90chk2chk.x PRIVATE + ${PROJECT_SOURCE_DIR}/src/w90chk2chk.F90 + ) +target_link_libraries(w90spn2spn.x PRIVATE Wannier90_lib) +target_sources(w90spn2spn.x PRIVATE + ${PROJECT_SOURCE_DIR}/src/w90spn2spn.F90 + ) + +## Define tests +foreach (test IN LISTS test_names) + add_test(NAME ${test} + COMMAND ${CMAKE_CURRENT_SOURCE_DIR}/run_tests -c ${test} + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} + ) +endforeach () diff --git a/test-suite/README.md b/test-suite/README.md index 6c5d66453..efb110d7d 100644 --- a/test-suite/README.md +++ b/test-suite/README.md @@ -9,13 +9,13 @@ The code needs the `configparser` module, that can be installed e.g. via ### Writing a new test for wannier90.x -1. Create a new folder for the test inside `test-suite/tests`, - with a short but meaningful name. +1. Create a new folder for the test inside `test-suite/tests`, + with a short but meaningful name. The name *must* start with the prefix `testw90_` if it is a Wannier90 test, or `testpostw90_` if it is a postw90.x test. This is needed to properly group tests in categories. -2. modify the file `test-suite/tests/jobconfig` adding a new section, +2. modify the file `test-suite/tests/jobconfig` adding a new section, following the template of existing tests. E.g.: ``` # Testing preconditioner @@ -25,58 +25,58 @@ The code needs the `configparser` module, that can be installed e.g. via output = gaas1.wout ``` where: - - Line 1: comment on what the test is supposed to do or test; + - Line 1: comment on what the test is supposed to do or test; feel free to write a long description spanning multiple lines; - Line 2: test folder name created above, in square brackets - Line 3: name of a program that you want to run to test. The possible program names are defined in `test-suite/tests/userconfig`, discussed - below. The "program" defines which executable to use to run the program, + below. The "program" defines which executable to use to run the program, which parser needs to be used, and which custom tolerances should be used to compare results of the test with reference results. It also defines if the test - is expected to have the code fail (e.g. to check the code stops for unexpected + is expected to have the code fail (e.g. to check the code stops for unexpected inputs). - Line 4: comma-separated list of tuples of length 2, containing the - `('inputfile', 'cmdline-params')` for each subtest to run. Typically, you + `('inputfile', 'cmdline-params')` for each subtest to run. Typically, you will have only one subtest. The first string is the name of the input file within - the test folder, the second are the command line parameters to pass to the + the test folder, the second are the command line parameters to pass to the executable (use an empty string `''` if you don't have any custom parameter). - Line 5: defines the name of the file to parse. - - Additional parameters can be specified: check the + + Additional parameters can be specified: check the [testcode documentation](http://testcode.readthedocs.io/). One additional parameter is worth mentioning here: - + - `max_nprocs = 0`: this specifies the max number of CPUs that this test - is allowed to run on. Zero means to never call the test with `mpirun`, + is allowed to run on. Zero means to never call the test with `mpirun`, a larger number indicates the max number of MPI processes to use. Setting to zero is useful for tests that can only run in serial (e.g. for the gamma-only runs). 3. Put all needed input files in the folder (`.win`, `.amn`, `.mmn`, ...), making sure that the input file has the name you specified above in the `jobconfig` file. - Add the files to the git repository. - Also, add a `.gitignore` file in your test folder for those files that are dynamically + Add the files to the git repository. + Also, add a `.gitignore` file in your test folder for those files that are dynamically created at runtime and should be ignored. The content of this file is also used by the `clean_tests` code (described later) to decide if a file can be safely deleted. 4. Compile the code in its most recent version. -5. Run the code (with the same parameters as defined in `jobconfig`) +5. Run the code (with the same parameters as defined in `jobconfig`) in the test folder to create a reference output. `TODO: MAKE THIS AND THE NEXT POINT EASIER TO DO` 6. Open the file in point 5 above, verify that it is the actual expected output, - and copy/move the output file to a file named `benchmark.out.default.inp=` + and copy/move the output file to a file named `benchmark.out.default.inp=` (or `benchmark.out.default.inp=.args=` if you have some command line parameters in your `input_args`). Add this to the git repo. 7. If you have chosen to use one of the existing "programs" already present in `userconfig`, you are probably already ok: just run the test again to check that the test now passes - without errors. + without errors. - **STRONG SUGGESTION**: To make sure the tests is working, try to change in the - reference/benchmark file one of the values that should be checked, to verify that + **STRONG SUGGESTION**: To make sure the tests is working, try to change in the + reference/benchmark file one of the values that should be checked, to verify that the tests actually fails if the value is unexpected. Remember to put back the correct value afterwards! @@ -98,10 +98,10 @@ test above. We outline here only the changes/additional steps needed. only have one `.win` file * copy the Makefile from another folder (e.g. `si_geninterp`) in the folder you created - * if you didn't do already, compile wannier90.x and postw90.x. Moreover, - please also compile `w90chk2chk.x`. To do this, run `make w90chk2chk` + * if you didn't do already, compile wannier90.x and postw90.x. Moreover, + please also compile `w90chk2chk.x`. To do this, run `make w90chk2chk` in the top Wannier90 folder. - * Run `make` in the folder you created to run Wannier90, convert the + * Run `make` in the folder you created to run Wannier90, convert the checkpoint file in a formatted format, and bzip it. * Go now in your test folder `test-suite/tests/testpostw90_...`. * Symlink the `.chk.fmt.bz2` file that was created in the step @@ -110,11 +110,11 @@ test above. We outline here only the changes/additional steps needed. `.amn`, the `.mmn`, ... * Copy the `Makefile` file in the `test-suite/tests/testpostw90_si_geninterp` folder into your test folder. In this way, before running the tests, the - `./run_tests` script will run `make` on all test folders containing a + `./run_tests` script will run `make` on all test folders containing a Makefile. The one we suggest to copy is already ready to do the right job if you have only one symlink, whose name ends with `.chk.fmt.bz2`. -This should be enough. When you will run the tests with `./run_tests`, +This should be enough. When you will run the tests with `./run_tests`, the checkpoint file will be prepared, and then `postw90.x` will be run. # Parsing new files: the `userconfig` file @@ -141,10 +141,10 @@ Each line defines the following: * Line 2: specify the executable to run. Typically this is either `../../postw90.x` or `../../wannier90.x` (the location is with respect to the folder in which `userconfig` is located) -* Line 3: define the (python) function to parse the output files. In the example above, - the two parameters indicate that the python modules live in the folder `tools` and, +* Line 3: define the (python) function to parse the output files. In the example above, + the two parameters indicate that the python modules live in the folder `tools` and, within it, the function `parse` will be called, defined inside - `parsers/parse_geninterp_dat.py`. + `parsers/parse_geninterp_dat.py`. To parse a new file, define a new file inside `tools/parsers`, and within it define a `parse(fname)` python function that accepts a python function and returns a dictionary in the form `{'testvaluekey': [value1, value2, ...]}` for the values @@ -154,11 +154,11 @@ Each line defines the following: [testcode documentation](http://testcode.readthedocs.io/). In particular, for each value, the first number is a absolute tolarance, the second a relative tolerance, and the third is the `testvaluekey` returned by the parser. - *Note*: if you don't specify a `testvaluekey` here, this is still checked with a fairly + *Note*: if you don't specify a `testvaluekey` here, this is still checked with a fairly strict tolerance. We still suggest to define explicitly all the `testvaluekey`s returned by the parser for clarity. -* the case `=FAIL` is useful if you want to test an expected failure: e.g. +* the case `=FAIL` is useful if you want to test an expected failure: e.g. if you want to check that the code fails if you provide an unexpected input. In this case, you have to add an option to the section: ``` @@ -167,7 +167,7 @@ Each line defines the following: to make sure that `testcode` does not mark the test as failed because the error code is non-zero. -Additional parameters can be specified: check the +Additional parameters can be specified: check the [testcode documentation](http://testcode.readthedocs.io/). # How to run the tests @@ -186,8 +186,8 @@ When running tests, a number of temporary files are created. While these should create problems when the test is run multiple times, sometimes it is better to remove these files. To do this, run `./clean_tests` in the `test-code` folder. This will delete files -that are for sure an output of the test code. If you want a deeper clean-up -of files that are ignored by git (see also the output of the code for further info), +that are for sure an output of the test code. If you want a deeper clean-up +of files that are ignored by git (see also the output of the code for further info), you can run `./clean_tests -i`. This is typically safe, but double check (especially if you are creating a new test, to avoid the unexpected deletion of files). For this reason, we strongly suggest that you commit a `.gitignore` file diff --git a/test-suite/checkpoints/example02/Makefile b/test-suite/checkpoints/example02/Makefile index c822a1c8a..a0939ef2f 100644 --- a/test-suite/checkpoints/example02/Makefile +++ b/test-suite/checkpoints/example02/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.win, %.chk.fmt.bz2, $(wildcard *.win)) echo $(SEEDNAME) ../../../wannier90.x $< && ../../../w90chk2chk.x -u2f $(SEEDNAME) && bzip2 $(SEEDNAME).chk.fmt && rm $(SEEDNAME).chk -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/checkpoints/example02/lead.win b/test-suite/checkpoints/example02/lead.win index d95d45823..d9ddfec80 100644 --- a/test-suite/checkpoints/example02/lead.win +++ b/test-suite/checkpoints/example02/lead.win @@ -1,13 +1,13 @@ ! Lead : Tutorial Example 2 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 ! SYSTEM begin unit_cell_cart bohr --4.67775 0.00000 4.67775 +-4.67775 0.00000 4.67775 0.00000 4.67775 4.67775 -4.67775 4.67775 0.00000 @@ -16,7 +16,7 @@ end unit_cell_cart begin atoms_frac Pb 0.00 0.00 0.00 end atoms_frac - + begin projections Pb:sp3 end projections @@ -26,69 +26,68 @@ end projections mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/test-suite/checkpoints/fe_postw90/Fe.amn b/test-suite/checkpoints/fe_postw90/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/checkpoints/fe_postw90/Fe.amn +++ b/test-suite/checkpoints/fe_postw90/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/checkpoints/fe_postw90/Fe.win b/test-suite/checkpoints/fe_postw90/Fe.win index f40aca184..5928090ac 100644 --- a/test-suite/checkpoints/fe_postw90/Fe.win +++ b/test-suite/checkpoints/fe_postw90/Fe.win @@ -1,13 +1,13 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -15,11 +15,11 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 berry = true berry_task = ahc+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true !kpath_task = bands+morb @@ -47,15 +47,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/checkpoints/fe_postw90/Makefile b/test-suite/checkpoints/fe_postw90/Makefile index c822a1c8a..a0939ef2f 100644 --- a/test-suite/checkpoints/fe_postw90/Makefile +++ b/test-suite/checkpoints/fe_postw90/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.win, %.chk.fmt.bz2, $(wildcard *.win)) echo $(SEEDNAME) ../../../wannier90.x $< && ../../../w90chk2chk.x -u2f $(SEEDNAME) && bzip2 $(SEEDNAME).chk.fmt && rm $(SEEDNAME).chk -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/checkpoints/gaas_postw90/Makefile b/test-suite/checkpoints/gaas_postw90/Makefile index c822a1c8a..a0939ef2f 100644 --- a/test-suite/checkpoints/gaas_postw90/Makefile +++ b/test-suite/checkpoints/gaas_postw90/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.win, %.chk.fmt.bz2, $(wildcard *.win)) echo $(SEEDNAME) ../../../wannier90.x $< && ../../../w90chk2chk.x -u2f $(SEEDNAME) && bzip2 $(SEEDNAME).chk.fmt && rm $(SEEDNAME).chk -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/checkpoints/gaas_postw90/gaas.amn b/test-suite/checkpoints/gaas_postw90/gaas.amn index fadad2ee6..4e2f13f5f 100644 --- a/test-suite/checkpoints/gaas_postw90/gaas.amn +++ b/test-suite/checkpoints/gaas_postw90/gaas.amn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38: 2 + Created on 6Jun2018 at 1:38: 2 12 64 8 1 1 1 0.266450037810 -0.777583438609 2 1 1 0.000000012698 0.000000003734 diff --git a/test-suite/checkpoints/gaas_postw90/gaas.mmn b/test-suite/checkpoints/gaas_postw90/gaas.mmn index cfe43c680..c2b22434b 100644 --- a/test-suite/checkpoints/gaas_postw90/gaas.mmn +++ b/test-suite/checkpoints/gaas_postw90/gaas.mmn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38:12 + Created on 6Jun2018 at 1:38:12 12 64 8 1 2 0 0 0 0.920873394227 -0.330458418073 diff --git a/test-suite/checkpoints/gaas_postw90/gaas.win b/test-suite/checkpoints/gaas_postw90/gaas.win index d604adeee..89e903507 100644 --- a/test-suite/checkpoints/gaas_postw90/gaas.win +++ b/test-suite/checkpoints/gaas_postw90/gaas.win @@ -1,6 +1,6 @@ berry = true -berry_task=sc -berry_kmesh = 50 50 50 +berry_task=sc +berry_kmesh = 50 50 50 fermi_energy=7.7414 kubo_freq_min= 0.0 @@ -9,11 +9,11 @@ kubo_freq_step= 0.03 kubo_adpt_smr=true sc_eta=0.040 -sc_phase_conv=1 +sc_phase_conv=1 num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -29,7 +29,7 @@ bands_plot : true bands_num_points : 151 bands_plot_format : gnuplot -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -62,7 +62,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints diff --git a/test-suite/checkpoints/gaas_shc_postw90/GaAs.win b/test-suite/checkpoints/gaas_shc_postw90/GaAs.win index 30632c0c4..68c61e73d 100644 --- a/test-suite/checkpoints/gaas_shc_postw90/GaAs.win +++ b/test-suite/checkpoints/gaas_shc_postw90/GaAs.win @@ -6,7 +6,7 @@ spn_formatted = true shc_method = qiao berry = true -berry_task = shc +berry_task = shc berry_kmesh = 10 fermi_energy = 7.9366 @@ -57,74 +57,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/checkpoints/pt_shc_postw90/Pt.win b/test-suite/checkpoints/pt_shc_postw90/Pt.win index b55c77ccb..a80c9119b 100644 --- a/test-suite/checkpoints/pt_shc_postw90/Pt.win +++ b/test-suite/checkpoints/pt_shc_postw90/Pt.win @@ -32,7 +32,7 @@ berry = true berry_task = eval_shc berry_kmesh = 10 berry_curv_unit = ang2 -#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh = 5 #berry_curv_adpt_kmesh_thresh = 100.0 fermi_energy_min = 6 @@ -42,7 +42,7 @@ fermi_energy_step = 0.1 num_bands = 40 num_wann = 18 -dis_win_min = 0.0d0 +dis_win_min = 0.0d0 dis_win_max = 60.0d0 dis_froz_min = 0.0d0 dis_froz_max = 30.00d0 @@ -72,68 +72,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/checkpoints/si_geninterp/Makefile b/test-suite/checkpoints/si_geninterp/Makefile index c822a1c8a..a0939ef2f 100644 --- a/test-suite/checkpoints/si_geninterp/Makefile +++ b/test-suite/checkpoints/si_geninterp/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.win, %.chk.fmt.bz2, $(wildcard *.win)) echo $(SEEDNAME) ../../../wannier90.x $< && ../../../w90chk2chk.x -u2f $(SEEDNAME) && bzip2 $(SEEDNAME).chk.fmt && rm $(SEEDNAME).chk -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/checkpoints/si_geninterp/silicon.amn b/test-suite/checkpoints/si_geninterp/silicon.amn index f6072d95b..449486666 100644 --- a/test-suite/checkpoints/si_geninterp/silicon.amn +++ b/test-suite/checkpoints/si_geninterp/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 -503.972348172530 2 1 1 892.950763763228 76.260721634836 3 1 1 -1.817901199005 199.674481480512 diff --git a/test-suite/checkpoints/si_geninterp/silicon.eig b/test-suite/checkpoints/si_geninterp/silicon.eig index 5f1459e2e..c3d6c88ee 100644 --- a/test-suite/checkpoints/si_geninterp/silicon.eig +++ b/test-suite/checkpoints/si_geninterp/silicon.eig @@ -1,768 +1,768 @@ - 1 1 -5.82184795595698 - 2 1 6.22851352806726 - 3 1 6.22851352806730 - 4 1 6.22851352806730 - 5 1 8.79933035559658 - 6 1 8.79933054461364 - 7 1 8.79933072556404 - 8 1 9.70555033956545 - 9 1 13.9976360773248 - 10 1 13.9976368312392 - 11 1 14.0125669847628 - 12 1 17.4551158815455 - 1 2 -5.00835175674957 - 2 2 2.27542882218500 - 3 2 5.45827284202603 - 4 2 5.45827284202610 - 5 2 8.27965683641076 - 6 2 9.74578558689111 - 7 2 9.74578563826205 - 8 2 13.1510839361805 - 9 2 13.4400892208538 - 10 2 13.4400909848465 - 11 2 15.1021143159274 - 12 2 17.9824078288854 - 1 3 -3.43097541339800 - 2 3 -0.829823208406647 - 3 3 5.01509582333461 - 4 3 5.01509582333463 - 5 3 7.79067033229976 - 6 3 9.56106050937395 - 7 3 9.56106089983952 - 8 3 13.8238211423743 - 9 3 16.7914351456189 - 10 3 16.7914412762764 - 11 3 17.5036730164544 - 12 3 17.6258989022800 - 1 4 -5.00835175674956 - 2 4 2.27542882218500 - 3 4 5.45827284202603 - 4 4 5.45827284202609 - 5 4 8.27965709796030 - 6 4 9.74578556862262 - 7 4 9.74578566761163 - 8 4 13.1510840662128 - 9 4 13.4400892540379 - 10 4 13.4400899787124 - 11 4 15.1021150925990 - 12 4 17.9823999764654 - 1 5 -5.00835175674958 - 2 5 2.27542882218502 - 3 5 5.45827284202599 - 4 5 5.45827284202606 - 5 5 8.27965696546126 - 6 5 9.74578558250224 - 7 5 9.74578561439551 - 8 5 13.1510841258942 - 9 5 13.4400900478124 - 10 5 13.4400908759419 - 11 5 15.1021145399330 - 12 5 17.9823944436615 - 1 6 -4.72244189801316 - 2 6 2.73996627981098 - 3 6 4.30453541765199 - 4 6 4.30453541765206 - 5 6 7.30773603219807 - 6 6 9.31799850973225 - 7 6 12.0159929891752 - 8 6 12.0159931899071 - 9 6 14.3183775129715 - 10 6 15.2145959294686 - 11 6 17.5532013300744 - 12 6 19.2295061574295 - 1 7 -3.05045169611992 - 2 7 -0.179754015032005 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16.4170624477350 + 10 62 16.7865747885241 + 11 62 18.4374166232129 + 12 62 18.9069432425687 + 1 63 -3.73943087990984 + 2 63 0.740639425808377 + 3 63 2.38949937902047 + 4 63 4.88127893056905 + 5 63 8.66010488486142 + 6 63 11.0455014794720 + 7 63 11.3361307703604 + 8 63 12.3817608472501 + 9 63 12.6688435755154 + 10 63 15.8695331930024 + 11 63 18.7873875208469 + 12 63 19.4364239586863 + 1 64 -5.00835175674957 + 2 64 2.27542882218499 + 3 64 5.45827284202602 + 4 64 5.45827284202612 + 5 64 8.27965685312538 + 6 64 9.74578558869845 + 7 64 9.74578563277625 + 8 64 13.1510839535442 + 9 64 13.4400895849829 + 10 64 13.4400906994352 + 11 64 15.1021144733181 + 12 64 17.9823975464143 diff --git a/test-suite/checkpoints/si_geninterp/silicon.win b/test-suite/checkpoints/si_geninterp/silicon.win index de7c73ab9..ab9ab249a 100644 --- a/test-suite/checkpoints/si_geninterp/silicon.win +++ b/test-suite/checkpoints/si_geninterp/silicon.win @@ -1,4 +1,4 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 use_ws_distance = false ! "Old" interpolation method @@ -13,23 +13,23 @@ dis_mix_ratio = 1.d0 dis_conv_tol = 1.0e-13 ! Large number of interations need to get reproducible values -! 300 seems a good compromise with speed. -num_iter = 300 +! 300 seems a good compromise with speed. +num_iter = 300 num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -45,70 +45,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 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-u2f $(SEEDNAME) && bzip2 $(SEEDNAME).chk.fmt && rm $(SEEDNAME).chk -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/checkpoints/si_geninterp_wsdistance/silicon.amn b/test-suite/checkpoints/si_geninterp_wsdistance/silicon.amn index f6072d95b..449486666 100644 --- a/test-suite/checkpoints/si_geninterp_wsdistance/silicon.amn +++ b/test-suite/checkpoints/si_geninterp_wsdistance/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 -503.972348172530 2 1 1 892.950763763228 76.260721634836 3 1 1 -1.817901199005 199.674481480512 diff --git a/test-suite/checkpoints/si_geninterp_wsdistance/silicon.eig b/test-suite/checkpoints/si_geninterp_wsdistance/silicon.eig index 5f1459e2e..c3d6c88ee 100644 --- a/test-suite/checkpoints/si_geninterp_wsdistance/silicon.eig +++ b/test-suite/checkpoints/si_geninterp_wsdistance/silicon.eig @@ -1,768 +1,768 @@ - 1 1 -5.82184795595698 - 2 1 6.22851352806726 - 3 1 6.22851352806730 - 4 1 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11 63 18.7873875208469 + 12 63 19.4364239586863 + 1 64 -5.00835175674957 + 2 64 2.27542882218499 + 3 64 5.45827284202602 + 4 64 5.45827284202612 + 5 64 8.27965685312538 + 6 64 9.74578558869845 + 7 64 9.74578563277625 + 8 64 13.1510839535442 + 9 64 13.4400895849829 + 10 64 13.4400906994352 + 11 64 15.1021144733181 + 12 64 17.9823975464143 diff --git a/test-suite/checkpoints/si_geninterp_wsdistance/silicon.win b/test-suite/checkpoints/si_geninterp_wsdistance/silicon.win index 93a0a637c..7ef3ace7b 100644 --- a/test-suite/checkpoints/si_geninterp_wsdistance/silicon.win +++ b/test-suite/checkpoints/si_geninterp_wsdistance/silicon.win @@ -1,4 +1,4 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 use_ws_distance = true ! "New" interpolation method @@ -13,23 +13,23 @@ dis_mix_ratio = 1.d0 dis_conv_tol = 1.0e-13 ! Large number of interations need to get reproducible values -! 300 seems a good compromise with speed. -num_iter = 300 +! 300 seems a good compromise with speed. +num_iter = 300 num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -45,70 +45,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 End Kpoints - - diff --git a/test-suite/clean_tests b/test-suite/clean_tests index 83a679cff..190f3ab5a 100755 --- a/test-suite/clean_tests +++ b/test-suite/clean_tests @@ -1,6 +1,6 @@ #!/usr/bin/env python """ -This script runs the tests either asking interactively if you want to run +This script runs the tests either asking interactively if you want to run only one, or runs them all with the proper command-line options. NOTE: give a look also to 'testcode.py tidy', that however does not do @@ -16,7 +16,7 @@ import sys import glob # Folder of this file -this_folder = os.path.abspath(os.path.split(__file__)[0]) +this_folder = os.path.abspath(os.path.split(__file__)[0]) test_folder = os.path.join( this_folder, 'tests') jobconfig = os.path.join( @@ -89,7 +89,7 @@ if __name__ == "__main__": print("[{}]".format(testname)) - + entries_to_delete = [] for pattern in global_patterns_to_delete: # Check all files to delete @@ -143,6 +143,3 @@ if __name__ == "__main__": if not is_git_repo: print("*** Warning! I am not able to fully clean the test directories ***") print("*** as this is not a git repository ***") - - - diff --git a/test-suite/config/README.md b/test-suite/config/README.md index 618446b10..1ec178c6a 100644 --- a/test-suite/config/README.md +++ b/test-suite/config/README.md @@ -1,4 +1,4 @@ -This folder contains make.inc template files that are used by different +This folder contains make.inc template files that are used by different test farms. Currently included test farms include: @@ -8,4 +8,3 @@ Currently included test farms include: - EPW_testfarm: for the test farm managed by the EPW developers, hosted currently at http://129.67.86.21:8010 - diff --git a/test-suite/config/TestFarm/farm2_gcc520.inc b/test-suite/config/TestFarm/farm2_gcc520.inc index 283a2cecd..b28eb53df 100644 --- a/test-suite/config/TestFarm/farm2_gcc520.inc +++ b/test-suite/config/TestFarm/farm2_gcc520.inc @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -#COMMS = mpi +#COMMS = mpi MPIF90 = mpif90 FCOPTS = -O3 -g -x f95-cpp-input -I/home/farm2/local/openmpi188_gcc520/include/ LDOPTS = -g -pthread #Next two lines are good for debugging -#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = -g -pthread #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,4 +35,3 @@ LDOPTS = -g -pthread # on Ubuntu #======================= LIBS = -llapack -lblas - diff --git a/test-suite/config/TestFarm/farm2_intel13.inc b/test-suite/config/TestFarm/farm2_intel13.inc index 6d9e208f8..f90043271 100644 --- a/test-suite/config/TestFarm/farm2_intel13.inc +++ b/test-suite/config/TestFarm/farm2_intel13.inc @@ -13,4 +13,3 @@ LDOPTS=-O2 LIBDIR = /home/farm2/local/intel13/composer_xe_2013.1.117/mkl/lib/intel64 LIBS = -L/home/farm2/local/mpich314_intel13/lib/ -lmpifort -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread - diff --git a/test-suite/config/TestFarm/farm2_intel15.inc b/test-suite/config/TestFarm/farm2_intel15.inc index b13fa684f..1408b6999 100644 --- a/test-suite/config/TestFarm/farm2_intel15.inc +++ b/test-suite/config/TestFarm/farm2_intel15.inc @@ -13,4 +13,3 @@ LDOPTS=-O2 LIBDIR = /home/farm2/local/intel15/composer_xe_2015.3.187/mkl/lib/intel64/ LIBS = -L/home/farm2/local/impi51_intel15/compilers_and_libraries_2016.0.079/linux/mpi/intel64/lib/ -lmpi -lmpifort -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread - diff --git a/test-suite/config/TestFarm/farm2_nag6.inc b/test-suite/config/TestFarm/farm2_nag6.inc index 1b51c2dfd..b86f39c4e 100644 --- a/test-suite/config/TestFarm/farm2_nag6.inc +++ b/test-suite/config/TestFarm/farm2_nag6.inc @@ -1,6 +1,6 @@ #======================= -# NAG -#======================= +# NAG +#======================= F90 = nagfor MPIF90 = nagfor @@ -22,4 +22,3 @@ LIBS = -llapack -lblas # ACML for blas and lapack #LIBS = -lacml - diff --git a/test-suite/config/TestFarm/farm2_pgi15.inc b/test-suite/config/TestFarm/farm2_pgi15.inc index 49074ac67..907883e99 100644 --- a/test-suite/config/TestFarm/farm2_pgi15.inc +++ b/test-suite/config/TestFarm/farm2_pgi15.inc @@ -1,5 +1,5 @@ #===== -#pgf90 +#pgf90 #===== F90 = pgf90 @@ -12,8 +12,7 @@ FCOPTS = -O2 -fast -I/home/farm2/local/pgi_1507/linux86-64/15.7/mpi/mpich/includ LDOPTS = -O2 # Debug options -#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard +#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard #LDOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard LIBDIR = /home/farm2/local/pgi_1507/linux86-64/15.7/mpi/mpich/lib LIBS = -llapack -lblas -L$(LIBDIR) -lmpi - diff --git a/test-suite/config/TestFarm/farmer3_gcc493.inc b/test-suite/config/TestFarm/farmer3_gcc493.inc index a40cd4a38..5c02d5884 100644 --- a/test-suite/config/TestFarm/farmer3_gcc493.inc +++ b/test-suite/config/TestFarm/farmer3_gcc493.inc @@ -8,7 +8,7 @@ FCOPTS = -O3 -g -x f95-cpp-input -I/home/farmer3/local/mpitch314_gcc493/include/ LDOPTS = -g -pthread #Next two lines are good for debugging -#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -22,7 +22,7 @@ LDOPTS = -g -pthread #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -32,4 +32,3 @@ LDOPTS = -g -pthread # on Ubuntu #======================= LIBS = -llapack -lblas - diff --git a/test-suite/config/TestFarm/farmer3_intel15.inc b/test-suite/config/TestFarm/farmer3_intel15.inc index 65c2ebfbf..29d602178 100644 --- a/test-suite/config/TestFarm/farmer3_intel15.inc +++ b/test-suite/config/TestFarm/farmer3_intel15.inc @@ -13,4 +13,3 @@ LDOPTS=-O0 LIBDIR = /home/farmer3/local/intel15/composer_xe_2015.3.187/mkl/lib/intel64 LIBS = -L/home/farmer3/local/mvapich222a_intel15/lib64/ -lmpi -lmpifort -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread - diff --git a/test-suite/config/TestFarm/farmer4_gcc485_openblas.inc b/test-suite/config/TestFarm/farmer4_gcc485_openblas.inc index c48e904c3..dad4b2505 100644 --- a/test-suite/config/TestFarm/farmer4_gcc485_openblas.inc +++ b/test-suite/config/TestFarm/farmer4_gcc485_openblas.inc @@ -27,4 +27,3 @@ LIBS = -L$(LIBDIR) -llapack -lblas #======================= #LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas - diff --git a/test-suite/config/TestFarm/farmer_gcc485.inc b/test-suite/config/TestFarm/farmer_gcc485.inc index 72bf3bd1a..c5d95706a 100644 --- a/test-suite/config/TestFarm/farmer_gcc485.inc +++ b/test-suite/config/TestFarm/farmer_gcc485.inc @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -COMMS = mpi +COMMS = mpi MPIF90 = mpif90 FCOPTS = -O3 -g -x f95-cpp-input -I/home/farmer/local/openmpi188_gcc485/include/ LDOPTS = -g -pthread #Next two lines are good for debugging -#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = -g -pthread #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,8 +35,3 @@ LDOPTS = -g -pthread # on Ubuntu #======================= LIBS = -llapack -lblas - - - - - diff --git a/test-suite/config/TestFarm/farmer_gcc485_serial.inc b/test-suite/config/TestFarm/farmer_gcc485_serial.inc index 50c8955cc..5eb41cbad 100644 --- a/test-suite/config/TestFarm/farmer_gcc485_serial.inc +++ b/test-suite/config/TestFarm/farmer_gcc485_serial.inc @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 FCOPTS = -O3 -g -x f95-cpp-input LDOPTS = -g -pthread #Next two lines are good for debugging -#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = -g -pthread #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,8 +35,3 @@ LDOPTS = -g -pthread # on Ubuntu #======================= LIBS = -llapack -lblas - - - - - diff --git a/test-suite/config/TestFarm/farmer_gcc640_serial.inc b/test-suite/config/TestFarm/farmer_gcc640_serial.inc index 50c8955cc..5eb41cbad 100644 --- a/test-suite/config/TestFarm/farmer_gcc640_serial.inc +++ b/test-suite/config/TestFarm/farmer_gcc640_serial.inc @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 FCOPTS = -O3 -g -x f95-cpp-input LDOPTS = -g -pthread #Next two lines are good for debugging -#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = -g -pthread #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,8 +35,3 @@ LDOPTS = -g -pthread # on Ubuntu #======================= LIBS = -llapack -lblas - - - - - diff --git a/test-suite/config/TestFarm/farmer_gcc730_openmpi1107.inc b/test-suite/config/TestFarm/farmer_gcc730_openmpi1107.inc index 4a66edc49..48bdb96ed 100644 --- a/test-suite/config/TestFarm/farmer_gcc730_openmpi1107.inc +++ b/test-suite/config/TestFarm/farmer_gcc730_openmpi1107.inc @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -COMMS = mpi +COMMS = mpi MPIF90 = mpif90 FCOPTS = -O3 -g -x f95-cpp-input -I/mnt/buildbot/binary/openmpi1107_gcc730/include/ LDOPTS = -g -pthread #Next two lines are good for debugging -#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = -g -pthread #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,8 +35,3 @@ LDOPTS = -g -pthread # on Ubuntu #======================= LIBS = -llapack -lblas - - - - - diff --git a/test-suite/config/TestFarm/farmer_intel12.inc b/test-suite/config/TestFarm/farmer_intel12.inc index 8ca69df16..f02429b38 100644 --- a/test-suite/config/TestFarm/farmer_intel12.inc +++ b/test-suite/config/TestFarm/farmer_intel12.inc @@ -5,7 +5,7 @@ F90 = ifort #COMMS=mpi #MPIF90=ifort -FCOPTS=-O2 -assume byterecl -g -traceback +FCOPTS=-O2 -assume byterecl -g -traceback LDOPTS=-O2 #======================================================== diff --git a/test-suite/config/TestFarm/farmer_intel13.inc b/test-suite/config/TestFarm/farmer_intel13.inc index 0bb7622f9..d96cda0c0 100644 --- a/test-suite/config/TestFarm/farmer_intel13.inc +++ b/test-suite/config/TestFarm/farmer_intel13.inc @@ -1,5 +1,5 @@ #===================================================== -# For Linux with intel +# For Linux with intel #===================================================== F90 = ifort COMMS=mpi @@ -13,4 +13,3 @@ LDOPTS=-O2 LIBDIR = /home/farmer/local/intel13/composer_xe_2013.5.192/mkl/lib/intel64 LIBS = -L/home/farmer/local/openmpi188_intel13/lib/ -lmpi_mpifh -lmpi -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread - diff --git a/test-suite/config/TestFarm/farmer_intel15.inc b/test-suite/config/TestFarm/farmer_intel15.inc index fb7dddc1c..908f742fb 100644 --- a/test-suite/config/TestFarm/farmer_intel15.inc +++ b/test-suite/config/TestFarm/farmer_intel15.inc @@ -14,4 +14,3 @@ LDOPTS=-O3 LIBDIR = /home/farmer/local/intel15/composer_xe_2015.3.187/mkl/lib/intel64/ LIBS = -L/home/farmer/local/openmpi188_intel15/lib/ -lmpi_mpifh -lmpi -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread - diff --git a/test-suite/config/TestFarm/farmer_intel17_impi.inc b/test-suite/config/TestFarm/farmer_intel17_impi.inc index 70df0d3d0..2606f9d67 100644 --- a/test-suite/config/TestFarm/farmer_intel17_impi.inc +++ b/test-suite/config/TestFarm/farmer_intel17_impi.inc @@ -14,4 +14,3 @@ LDOPTS=-O3 LIBDIR = /mnt/buildbot/binary/intel17/compilers_and_libraries/linux/mkl/lib/intel64 LIBS = -L/mnt/buildbot/binary/intel17/lib/ -lmpi_mpifh -lmpi -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread - diff --git a/test-suite/config/TestFarm/farmer_intel17_openmpi313.inc b/test-suite/config/TestFarm/farmer_intel17_openmpi313.inc index 935bae973..efce99346 100644 --- a/test-suite/config/TestFarm/farmer_intel17_openmpi313.inc +++ b/test-suite/config/TestFarm/farmer_intel17_openmpi313.inc @@ -14,4 +14,3 @@ LDOPTS=-O3 LIBDIR = /mnt/buildbot/binary/intel17/compilers_and_libraries/linux/mkl/lib/intel64 LIBS = -L/mnt/buildbot/binary/openmpi313_intel17/lib/ -lmpi_mpifh -lmpi -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread - diff --git a/test-suite/config/TestFarm/farmer_intel18_openmpi313.inc b/test-suite/config/TestFarm/farmer_intel18_openmpi313.inc index 34ee9d68f..7064a90b1 100644 --- a/test-suite/config/TestFarm/farmer_intel18_openmpi313.inc +++ b/test-suite/config/TestFarm/farmer_intel18_openmpi313.inc @@ -14,4 +14,3 @@ LDOPTS=-O3 LIBDIR = /mnt/buildbot/binary/intel18/compilers_and_libraries/linux/mkl/lib/intel64 LIBS = -L/mnt/buildbot/binary/openmpi313_intel18/lib/ -lmpi_mpifh -lmpi -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread - diff --git a/test-suite/config/TestFarm/farmer_pgi18_mvapich23b.inc b/test-suite/config/TestFarm/farmer_pgi18_mvapich23b.inc index fcbe19cdb..1b30d8285 100644 --- a/test-suite/config/TestFarm/farmer_pgi18_mvapich23b.inc +++ b/test-suite/config/TestFarm/farmer_pgi18_mvapich23b.inc @@ -1,5 +1,5 @@ #===== -#pgf90 +#pgf90 #===== F90 = pgf90 @@ -12,8 +12,7 @@ FCOPTS = -O2 -g f95-cpp-input -I/mnt/buildbot/binary/mvapich23_pgi185/include LDOPTS = -O2 # Debug options -#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard +#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard #LDOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard LIBDIR = /mnt/buildbot/binary/mvapich23_pgi185/lib LIBS = -llapack -lblas -L$(LIBDIR) -lmpi - diff --git a/test-suite/lib2-demo1/KPOINTS b/test-suite/lib2-demo1/KPOINTS index edb21d47a..6f8f1d285 100644 --- a/test-suite/lib2-demo1/KPOINTS +++ b/test-suite/lib2-demo1/KPOINTS @@ -1,4 +1,4 @@ -0.00000 0.00000 0.00000 +0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.50000 0.00000 0.00000 0.50000 0.50000 diff --git a/test-suite/lib2-demo1/POSITIONS b/test-suite/lib2-demo1/POSITIONS index 947946d46..39bb9647a 100644 --- a/test-suite/lib2-demo1/POSITIONS +++ b/test-suite/lib2-demo1/POSITIONS @@ -2,4 +2,4 @@ Ga As 0. 0. 0. -0.75146 0.75146 0.75146 +0.75146 0.75146 0.75146 diff --git a/test-suite/lib2-demo1/benchmark.out.default.inp=wannier.win b/test-suite/lib2-demo1/benchmark.out.default.inp=wannier.win index f889bde75..628dac03b 100644 --- a/test-suite/lib2-demo1/benchmark.out.default.inp=wannier.win +++ b/test-suite/lib2-demo1/benchmark.out.default.inp=wannier.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 14Sep2016 at 14:57:50 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,21 +99,21 @@ b_1 -1.106158 1.106158 1.106158 b_2 1.106158 -1.106158 1.106158 b_3 1.106158 1.106158 -1.106158 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | G 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | As 1 0.13229 0.13229 0.13229 | 0.75146 0.75146 0.75146 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 2 x 2 x 2 Total points = 8 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -190,7 +190,7 @@ | 3 -0.553079 0.553079 0.553079 | | 4 0.553079 0.553079 0.553079 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -198,7 +198,7 @@ | Wannierise: 0.06 Mb | | plot_wannier: 0.06 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.012 (sec) diff --git a/test-suite/lib2-demo1/wannier.mmn b/test-suite/lib2-demo1/wannier.mmn index 89bb46ac1..9d0ccd80b 100644 --- a/test-suite/lib2-demo1/wannier.mmn +++ b/test-suite/lib2-demo1/wannier.mmn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 4 8 8 + 4 8 8 1 2 0 0 -1 -0.03020340194897674 -0.7850095370639742 -0.3586244960623723 0.2140977107608668 diff --git a/test-suite/lib2-demo1/wannier.win b/test-suite/lib2-demo1/wannier.win index bc20165e2..5d018f715 100644 --- a/test-suite/lib2-demo1/wannier.win +++ b/test-suite/lib2-demo1/wannier.win @@ -1,26 +1,26 @@ num_print_cycles 13 -num_wann 4 +num_wann 4 use_ws_distance .false. search_shells 12 num_iter 100 -mp_grid 2 2 2 +mp_grid 2 2 2 begin atoms_cart Bohr G 0.0 0.0 0.0 -As 1.4200465 1.4200465 1.4200465 +As 1.4200465 1.4200465 1.4200465 end atoms_cart begin unit_cell_cart Bohr -0.0000000 5.3670000 5.3670000 -5.3670000 0.0000000 5.3670000 +0.0000000 5.3670000 5.3670000 +5.3670000 0.0000000 5.3670000 5.3670000 5.3670000 0.0000000 end unit_cell_cart begin kpoints -0.00000 0.00000 0.00000 +0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.50000 0.00000 0.00000 0.50000 0.50000 diff --git a/test-suite/lib2-demo1/wannier.wout b/test-suite/lib2-demo1/wannier.wout index 1602aee7d..bf2e301c8 100644 --- a/test-suite/lib2-demo1/wannier.wout +++ b/test-suite/lib2-demo1/wannier.wout @@ -72,13 +72,13 @@ +---------------------------------------------------+ | Execution started on 20Jan2023 at 15:50:36 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ @@ -130,7 +130,7 @@ | 3 -0.553079 0.553079 0.553079 | | 4 0.553079 0.553079 0.553079 | +----------------------------------------------------------------------------+ - + Starting a new Wannier90 calculation ... diff --git a/test-suite/lib2-demo2/EIG b/test-suite/lib2-demo2/EIG index a2403518e..489015ac6 100644 --- a/test-suite/lib2-demo2/EIG +++ b/test-suite/lib2-demo2/EIG @@ -1,768 +1,768 @@ - -5.1117445348270003 - 7.6299263581660002 - 7.6299263742469998 - 7.6299263742490000 - 8.1507907886309994 - 11.350111173581000 - 11.350111181791000 - 11.350111181802999 - 15.310760380283000 - 17.788945021698002 - 17.788945126293999 - 19.301630788221999 - -4.4202719775489996 - 3.4790686043600001 - 6.9472509843490000 - 6.9472509915620000 - 9.0754618586820008 - 12.223610891970001 - 12.223610904606000 - 13.600467593687000 - 16.681976607226002 - 16.699693884997998 - 16.699693948242999 - 19.651919847601000 - 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b/test-suite/lib2-demo2/gaas.win @@ -1,5 +1,5 @@ num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -13,7 +13,7 @@ dis_mix_ratio = 1.d0 #iprint = 5 -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -34,7 +34,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints 0.0 0.0 0.0 diff --git a/test-suite/lib2-demo2/ref/results_ref.dat b/test-suite/lib2-demo2/ref/results_ref.dat index 2beae19f9..8e513ccd9 100644 --- a/test-suite/lib2-demo2/ref/results_ref.dat +++ b/test-suite/lib2-demo2/ref/results_ref.dat @@ -1,8 +1,8 @@ - -1.826362842 0.9996273787 0.9997904541 2.014453038 - -0.9994024335 0.9996400215 1.826024200 2.014577363 - -0.9994008929 1.826229830 0.9998230522 2.014658104 - -1.826343120 1.826245690 1.826012511 2.014601243 - -0.4836702981 -0.4836074170 0.4836032949 2.753152342 - 0.4839163719 -0.4836840249 -0.4836117256 2.752728464 - -0.4837620418 0.4839487637 -0.4836398112 2.752551691 - 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13.296276560586000 + 13.496102897542000 + 16.053757029699000 + 18.042090218959000 + 20.407410433467000 + 21.083098579167000 + -4.4202719775440000 + 3.4790686044140000 + 6.9472509841649996 + 6.9472509914560003 + 9.0754618586330000 + 12.223610892132999 + 12.223610904971000 + 13.600467593723000 + 16.681976607185000 + 16.699693884996002 + 16.699693947960998 + 19.651919847597000 diff --git a/test-suite/library-mode-test/Makefile b/test-suite/library-mode-test/Makefile index 9fc36faa4..15932eebc 100644 --- a/test-suite/library-mode-test/Makefile +++ b/test-suite/library-mode-test/Makefile @@ -8,7 +8,7 @@ else COMMS = serial endif # Only works in serial for now -# Otherwise, in the future, put back the logic here from +# Otherwise, in the future, put back the logic here from # Makefile.2 #COMMS = serial @@ -30,7 +30,7 @@ TEMP1 = TEMP2 = $(F90) endif -librarytest: POSTOPTS = $(TEMP1) +librarytest: POSTOPTS = $(TEMP1) librarytest: COMPILER = $(TEMP2) librarytest: test_library_serial.x diff --git a/test-suite/library-mode-test/gaas.amn b/test-suite/library-mode-test/gaas.amn index fadad2ee6..4e2f13f5f 100644 --- a/test-suite/library-mode-test/gaas.amn +++ b/test-suite/library-mode-test/gaas.amn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38: 2 + Created on 6Jun2018 at 1:38: 2 12 64 8 1 1 1 0.266450037810 -0.777583438609 2 1 1 0.000000012698 0.000000003734 diff --git a/test-suite/library-mode-test/gaas.mmn b/test-suite/library-mode-test/gaas.mmn index cfe43c680..c2b22434b 100644 --- a/test-suite/library-mode-test/gaas.mmn +++ b/test-suite/library-mode-test/gaas.mmn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38:12 + Created on 6Jun2018 at 1:38:12 12 64 8 1 2 0 0 0 0.920873394227 -0.330458418073 diff --git a/test-suite/library-mode-test/gaas.win b/test-suite/library-mode-test/gaas.win index 52b2862f3..ebdedc96a 100644 --- a/test-suite/library-mode-test/gaas.win +++ b/test-suite/library-mode-test/gaas.win @@ -1,5 +1,5 @@ num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -11,7 +11,7 @@ dis_froz_max = 14.0d0 dis_num_iter = 1200 dis_mix_ratio = 1.d0 -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -32,7 +32,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints 0.0 0.0 0.0 diff --git a/test-suite/library-mode-test/ref/results_ref.dat b/test-suite/library-mode-test/ref/results_ref.dat index 2beae19f9..8e513ccd9 100644 --- a/test-suite/library-mode-test/ref/results_ref.dat +++ b/test-suite/library-mode-test/ref/results_ref.dat @@ -1,8 +1,8 @@ - -1.826362842 0.9996273787 0.9997904541 2.014453038 - -0.9994024335 0.9996400215 1.826024200 2.014577363 - -0.9994008929 1.826229830 0.9998230522 2.014658104 - -1.826343120 1.826245690 1.826012511 2.014601243 - -0.4836702981 -0.4836074170 0.4836032949 2.753152342 - 0.4839163719 -0.4836840249 -0.4836117256 2.752728464 - -0.4837620418 0.4839487637 -0.4836398112 2.752551691 - 0.4841083690 0.4840918934 0.4838660349 2.751637546 + -1.826362842 0.9996273787 0.9997904541 2.014453038 + -0.9994024335 0.9996400215 1.826024200 2.014577363 + -0.9994008929 1.826229830 0.9998230522 2.014658104 + -1.826343120 1.826245690 1.826012511 2.014601243 + -0.4836702981 -0.4836074170 0.4836032949 2.753152342 + 0.4839163719 -0.4836840249 -0.4836117256 2.752728464 + -0.4837620418 0.4839487637 -0.4836398112 2.752551691 + 0.4841083690 0.4840918934 0.4838660349 2.751637546 diff --git a/test-suite/run_tests b/test-suite/run_tests index 32af96865..890c95e21 100755 --- a/test-suite/run_tests +++ b/test-suite/run_tests @@ -1,6 +1,6 @@ #!/usr/bin/env python """ -This script runs the tests either asking interactively if you want to run +This script runs the tests either asking interactively if you want to run only one, or runs them all with the proper command-line options. """ from __future__ import print_function @@ -20,7 +20,7 @@ else: # Folder of this file -this_folder = os.path.abspath(os.path.split(__file__)[0]) +this_folder = os.path.abspath(os.path.split(__file__)[0]) testcode_exe = os.path.join( this_folder, 'testcode', 'bin', 'testcode.py') testfolder = os.path.join( @@ -157,7 +157,7 @@ if __name__ == "__main__": sys.exit(1) - verbose_cmd = ["--verbose"] + verbose_cmd = ["--verbose"] new_env = os.environ.copy() if args.verbose: new_env["W90VERBOSETESTS"] = "true" @@ -172,7 +172,7 @@ if __name__ == "__main__": "--jobconfig={}".format(jobconfig), "--userconfig={}".format(userconfig) ] - + if args.numprocs: command_pieces.append("--processors={}".format(args.numprocs)) @@ -186,4 +186,3 @@ if __name__ == "__main__": # Exit with the same error code sys.exit(return_code) - diff --git a/test-suite/testcode-README.txt b/test-suite/testcode-README.txt index 2fad0190a..73e4281a8 100644 --- a/test-suite/testcode-README.txt +++ b/test-suite/testcode-README.txt @@ -7,5 +7,3 @@ This has been retrieved on March 29, 2017 This has been then modified according to the PR https://github.com/jsspencer/testcode/pull/10 (commit 75bd8204a565e0023f515e50fb110b6629d8092b] - - diff --git a/test-suite/testcode/bin/testcode.py b/test-suite/testcode/bin/testcode.py index 3b7ce1374..fa8edfec7 100755 --- a/test-suite/testcode/bin/testcode.py +++ b/test-suite/testcode/bin/testcode.py @@ -189,7 +189,7 @@ def parse_cmdline_args(args): parser.add_option('-p', '--processors', type='int', default=-1, dest='nprocs', help='Set the number of processors to run each test ' 'on. Default: use settings in configuration files.') - parser.add_option('-q', '--quiet', action='store_const', const=0, + parser.add_option('-q', '--quiet', action='store_const', const=0, dest='verbose', default=1, help='Print only minimal output. ' 'Default: False.') parser.add_option('-s', '--submit', dest='queue_system', default=None, @@ -209,7 +209,7 @@ def parse_cmdline_args(args): default=[], nargs=3, help='Override/add setting to userconfig. ' 'Takes three arguments. Format: section_name option_name value. ' 'Default: none.') - parser.add_option('-v', '--verbose', default=1, action="count", + parser.add_option('-v', '--verbose', default=1, action="count", dest='verbose', help='Increase verbosity of output. Can be ' 'specified multiple times.') @@ -380,7 +380,7 @@ def run_test_worker(semaphore, semaphore_lock, tests, *run_test_args): try: job.setDaemon(True) except AttributeError: - job.daemon = True + job.daemon = True job.start() # We avoid .join() which is blocking making it unresponsive to TERM diff --git a/test-suite/testcode/lib/testcode2/dir_lock.py b/test-suite/testcode/lib/testcode2/dir_lock.py index b37dd498a..a1b9737ae 100644 --- a/test-suite/testcode/lib/testcode2/dir_lock.py +++ b/test-suite/testcode/lib/testcode2/dir_lock.py @@ -18,7 +18,7 @@ def __init__(self): self.lock = threading.Lock() def with_lock(self, func): '''Decorate function to be executed whilst holding the lock. - + :param function func: arbitary function. ''' @compat.functools.wraps(func) @@ -37,7 +37,7 @@ def in_dir(self, ddir): executing the function. This makes such actions thread-safe with respect to the directory location but is not appropriate for computationally-demanding functions. - + :param string ddir: directory in which the decorated function is executed. ''' # Because we wish to use this as a decorator with arguments passed to @@ -46,7 +46,7 @@ def in_dir(self, ddir): # decorators at: http://stackoverflow.com/a/1594484 def wrapper(func): '''Wrap func to hold lock whilst being executed in ddir. - + :param string func: arbitrary function. ''' @compat.functools.wraps(func) diff --git a/test-suite/testcode/lib/testcode2/exceptions.py b/test-suite/testcode/lib/testcode2/exceptions.py index 9f509abc2..f689172e3 100644 --- a/test-suite/testcode/lib/testcode2/exceptions.py +++ b/test-suite/testcode/lib/testcode2/exceptions.py @@ -31,4 +31,4 @@ class TestCodeError(Exception): '''Top level exception for testcode errors.''' pass -signal.signal(signal.SIGINT, signal_handler) # Listen out for Ctrl-C. +signal.signal(signal.SIGINT, signal_handler) # Listen out for Ctrl-C. diff --git a/test-suite/testcode/lib/testcode2/queues.py b/test-suite/testcode/lib/testcode2/queues.py index 40c510465..a0a1d5bf1 100644 --- a/test-suite/testcode/lib/testcode2/queues.py +++ b/test-suite/testcode/lib/testcode2/queues.py @@ -38,7 +38,7 @@ def __init__(self, submit_file, system='PBS'): raise exceptions.RunError(err) def create_submit_file(self, pattern, string, template): '''Create a submit file. - + Replace pattern in the template file with string and place the result in self.submit_file. @@ -75,7 +75,7 @@ def wait(self): '''Returns when job has finished running on the cluster.''' running = True # Don't ask the queueing system for the job itself but rather parse the - # output from all current jobs and look gor the job in question. + # output from all current jobs and look gor the job in question. # This works around the problem where the job_id is not a sufficient # handle to query the system directly (e.g. on the CMTH cluster). qstat_cmd = [self.queue_cmd] diff --git a/test-suite/testcode/lib/testcode2/validation.py b/test-suite/testcode/lib/testcode2/validation.py index e007a2407..05f2931fa 100644 --- a/test-suite/testcode/lib/testcode2/validation.py +++ b/test-suite/testcode/lib/testcode2/validation.py @@ -229,7 +229,7 @@ def compare_data(benchmark, test, default_tolerance, tolerances, comparable = comparable and compat.compat_all(kc == 0 for kc in key_counts.values()) status = Status() msg = [] - + if not comparable: status = Status([False]) bench_only = bench_params - test_params diff --git a/test-suite/tests/.gitignore b/test-suite/tests/.gitignore index 2bc0be800..9d0a96a5a 100644 --- a/test-suite/tests/.gitignore +++ b/test-suite/tests/.gitignore @@ -2,4 +2,4 @@ test.out.* test.err.* *.chk test.prev.output.* -w90chk2chk.log \ No newline at end of file +w90chk2chk.log diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 486a89f81..ebc34b4bd 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -201,17 +201,17 @@ program = POSTW90_BOLTZWANN_ELCOND_OK inputs_args = ('silicon.win', '') output = silicon_elcond.dat -# Test of AHC for bcc iron +# Test of AHC for bcc iron [testpostw90_fe_ahc/] program = POSTW90_WPOUT_OK inputs_args = ('Fe.win', '') -output = Fe.wpout +output = Fe.wpout # Test of AHC for bcc iron with adaptive mesh refinement and Fermi scan [testpostw90_fe_ahc_adaptandfermi/] program = POSTW90_FERMISCAN_OK inputs_args = ('Fe.win', '') -output = Fe-ahc-fermiscan.dat +output = Fe-ahc-fermiscan.dat # Test of Orbital Magnetisation for bcc iron [testpostw90_fe_morb/] @@ -290,7 +290,7 @@ output = Fe-dos.dat [testpostw90_te_gyrotropic/] program = POSTW90_GYRO_OK inputs_args = ('Te.win', '') -output = Te-gyrotropic-C.dat +output = Te-gyrotropic-C.dat # testpostw90_te_gyrotropic [testpostw90_te_gyrotropic_C/] @@ -334,11 +334,11 @@ program = WANNIER90_WOUT_OK inputs_args = ('silicon.win', '') output = silicon.wout -# Test of DOS for Cu +# Test of DOS for Cu [testpostw90_example04_dos/] program = POSTW90_DOS_OK inputs_args = ('copper.win', '') -output = copper-dos.dat +output = copper-dos.dat # Test of PDOS for Cu [testpostw90_example04_pdos/] @@ -386,7 +386,7 @@ output = gaas.wout [testpostw90_pt_shc/] program = POSTW90_SHCFERMIDAT_OK inputs_args = ('Pt.win', '') -output = Pt-shc-fermiscan.dat +output = Pt-shc-fermiscan.dat # Test of ac SHC for GaAs [testpostw90_gaas_shc/] @@ -404,7 +404,7 @@ output = Pt-shc-freqscan.dat [testpostw90_pt_kpathbandsshc/] program = POSTW90_SHCKPATHBANDSDAT_OK inputs_args = ('Pt.win', '') -output = Pt-bands.dat +output = Pt-bands.dat # Test of kpath SHC for fcc platinum [testpostw90_pt_kpathshc/] @@ -442,6 +442,6 @@ wannier_only = testw90_* postw90_only = testpostw90_* all = wannier_only postw90_only # specifying min_procs does not remove par only test from the serial job -# workaround by specifying different test sets +# workaround by specifying different test sets par = wannier_only postw90_only partest* default = all diff --git a/test-suite/tests/partestw90_mpierr/benchmark.out.default.inp=wannier.win b/test-suite/tests/partestw90_mpierr/benchmark.out.default.inp=wannier.win index 7d8a3243a..5515b74f6 100644 --- a/test-suite/tests/partestw90_mpierr/benchmark.out.default.inp=wannier.win +++ b/test-suite/tests/partestw90_mpierr/benchmark.out.default.inp=wannier.win @@ -1,4 +1,4 @@ - Wannier90: Execution started on 1Apr2022 at 14:33:39 + Wannier90: Execution started on 1Apr2022 at 14:33:39 Exiting....... received unlucky_rank (rank: 1) diff --git a/test-suite/tests/partestw90_mpierr/wannier.mmn b/test-suite/tests/partestw90_mpierr/wannier.mmn index 89bb46ac1..9d0ccd80b 100644 --- a/test-suite/tests/partestw90_mpierr/wannier.mmn +++ b/test-suite/tests/partestw90_mpierr/wannier.mmn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 4 8 8 + 4 8 8 1 2 0 0 -1 -0.03020340194897674 -0.7850095370639742 -0.3586244960623723 0.2140977107608668 diff --git a/test-suite/tests/partestw90_mpierr/wannier.win b/test-suite/tests/partestw90_mpierr/wannier.win index ed89c82e1..1dbe75cc6 100644 --- a/test-suite/tests/partestw90_mpierr/wannier.win +++ b/test-suite/tests/partestw90_mpierr/wannier.win @@ -1,13 +1,13 @@ - num_print_cycles = 13 - num_wann = 4 + num_print_cycles = 13 + num_wann = 4 use_ws_distance = .false. -search_shells=12 - dis_win_min = -8.0d0 +search_shells=12 + dis_win_min = -8.0d0 dis_win_max = 14.3d0 dis_froz_min = -8.0d0 dis_froz_max = 6.7d0 num_iter = 100 - dis_num_iter = 50 !now a comment + dis_num_iter = 50 !now a comment dis_mix_ratio = 0.5d0 ! test mp_grid : 2 2 2 !fdfd @@ -20,20 +20,20 @@ mp_grid : 2 2 2 !fdfd begin atoms_cart Bohr G 0.0 0.0 0.0 -As 1.4200465 1.4200465 1.4200465 +As 1.4200465 1.4200465 1.4200465 end atoms_cart begin unit_cell_cart Bohr -0.0000000 5.3670000 5.3670000 - 5.3670000 0.0000000 5.3670000 +0.0000000 5.3670000 5.3670000 + 5.3670000 0.0000000 5.3670000 5.3670000 5.3670000 0.0000000 end unit_cell_cart begin kpoints - 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.50000 0.00000 0.00000 0.50000 0.50000 diff --git a/test-suite/tests/testpostw90_boltzwann/.gitignore b/test-suite/tests/testpostw90_boltzwann/.gitignore index 493ca40ea..1975da6f5 100644 --- a/test-suite/tests/testpostw90_boltzwann/.gitignore +++ b/test-suite/tests/testpostw90_boltzwann/.gitignore @@ -5,5 +5,3 @@ silicon_kappa.dat silicon_seebeck.dat silicon_sigmas.dat silicon_tdf.dat - - diff --git a/test-suite/tests/testpostw90_boltzwann/Makefile b/test-suite/tests/testpostw90_boltzwann/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testpostw90_boltzwann/Makefile +++ b/test-suite/tests/testpostw90_boltzwann/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_boltzwann/benchmark.out.default.inp=silicon.win b/test-suite/tests/testpostw90_boltzwann/benchmark.out.default.inp=silicon.win index cae01eb0a..229ea97be 100644 --- a/test-suite/tests/testpostw90_boltzwann/benchmark.out.default.inp=silicon.win +++ b/test-suite/tests/testpostw90_boltzwann/benchmark.out.default.inp=silicon.win @@ -1,4 +1,4 @@ # Written by the BoltzWann module of the Wannier90 code. # [Electrical conductivity in SI units, i.e. in 1/Ohm/m] # Mu(eV) Temp(K) ElCond_xx ElCond_xy ElCond_yy ElCond_xz ElCond_yz ElCond_zz - 5.000000000 300.0000000 6504317.803 -207173.9111 6669730.422 200281.9835 209188.4251 6478066.135 + 5.000000000 300.0000000 6504317.803 -207173.9111 6669730.422 200281.9835 209188.4251 6478066.135 diff --git a/test-suite/tests/testpostw90_boltzwann/silicon.amn b/test-suite/tests/testpostw90_boltzwann/silicon.amn index f6072d95b..449486666 100644 --- a/test-suite/tests/testpostw90_boltzwann/silicon.amn +++ b/test-suite/tests/testpostw90_boltzwann/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 -503.972348172530 2 1 1 892.950763763228 76.260721634836 3 1 1 -1.817901199005 199.674481480512 diff --git a/test-suite/tests/testpostw90_boltzwann/silicon.eig b/test-suite/tests/testpostw90_boltzwann/silicon.eig index 5f1459e2e..c3d6c88ee 100644 --- a/test-suite/tests/testpostw90_boltzwann/silicon.eig +++ b/test-suite/tests/testpostw90_boltzwann/silicon.eig @@ -1,768 +1,768 @@ - 1 1 -5.82184795595698 - 2 1 6.22851352806726 - 3 1 6.22851352806730 - 4 1 6.22851352806730 - 5 1 8.79933035559658 - 6 1 8.79933054461364 - 7 1 8.79933072556404 - 8 1 9.70555033956545 - 9 1 13.9976360773248 - 10 1 13.9976368312392 - 11 1 14.0125669847628 - 12 1 17.4551158815455 - 1 2 -5.00835175674957 - 2 2 2.27542882218500 - 3 2 5.45827284202603 - 4 2 5.45827284202610 - 5 2 8.27965683641076 - 6 2 9.74578558689111 - 7 2 9.74578563826205 - 8 2 13.1510839361805 - 9 2 13.4400892208538 - 10 2 13.4400909848465 - 11 2 15.1021143159274 - 12 2 17.9824078288854 - 1 3 -3.43097541339800 - 2 3 -0.829823208406647 - 3 3 5.01509582333461 - 4 3 5.01509582333463 - 5 3 7.79067033229976 - 6 3 9.56106050937395 - 7 3 9.56106089983952 - 8 3 13.8238211423743 - 9 3 16.7914351456189 - 10 3 16.7914412762764 - 11 3 17.5036730164544 - 12 3 17.6258989022800 - 1 4 -5.00835175674956 - 2 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-1.43169112471621 + 3 46 2.27881757785552 + 4 46 2.27881759974395 + 5 46 10.4452472258293 + 6 46 10.4452473160397 + 7 46 11.2601969454932 + 8 46 11.2601979260337 + 9 46 16.8207282162182 + 10 46 16.8207344121495 + 11 46 19.2914451232593 + 12 46 19.2914500260949 + 1 47 -3.05045169611991 + 2 47 -0.179754015031965 + 3 47 2.62414263207367 + 4 47 3.98562776588280 + 5 47 7.69294781352625 + 6 47 10.6429966184259 + 7 47 11.9998402092122 + 8 47 12.1684354013784 + 9 47 16.4170624636392 + 10 47 16.7865746300553 + 11 47 18.4374164981663 + 12 47 18.9069201097476 + 1 48 -3.73943087990982 + 2 48 0.740639425808336 + 3 48 2.38949937902043 + 4 48 4.88127893056904 + 5 48 8.66010486954773 + 6 48 11.0455006086350 + 7 48 11.3361307319157 + 8 48 12.3817608484779 + 9 48 12.6688436219136 + 10 48 15.8695317394032 + 11 48 18.7873785455073 + 12 48 19.4363646942188 + 1 49 -5.00835175674958 + 2 49 2.27542882218498 + 3 49 5.45827284202606 + 4 49 5.45827284202613 + 5 49 8.27965702883815 + 6 49 9.74578558152046 + 7 49 9.74578564622079 + 8 49 13.1510841029393 + 9 49 13.4400893758361 + 10 49 13.4400908735562 + 11 49 15.1021147130482 + 12 49 17.9823949796446 + 1 50 -3.73943087990981 + 2 50 0.740639425808363 + 3 50 2.38949937902040 + 4 50 4.88127893056903 + 5 50 8.66010502696052 + 6 50 11.0455009761701 + 7 50 11.3361307456601 + 8 50 12.3817608550817 + 9 50 12.6688443192677 + 10 50 15.8695322920885 + 11 50 18.7873762330916 + 12 50 19.4359782355459 + 1 51 -3.05045169611992 + 2 51 -0.179754015032001 + 3 51 2.62414263207367 + 4 51 3.98562776588281 + 5 51 7.69294778450401 + 6 51 10.6429966185756 + 7 51 11.9998401852279 + 8 51 12.1684353952387 + 9 51 16.4170629944860 + 10 51 16.7865746289690 + 11 51 18.4374185942610 + 12 51 18.9069306646558 + 1 52 -4.72244189801326 + 2 52 2.73996627981110 + 3 52 4.30453541765200 + 4 52 4.30453541765204 + 5 52 7.30773552307417 + 6 52 9.31799850972462 + 7 52 12.0159929608713 + 8 52 12.0159932017940 + 9 52 14.3183791985899 + 10 52 15.2145847436512 + 11 52 17.5532942843914 + 12 52 19.2296117963077 + 1 53 -3.73943087990982 + 2 53 0.740639425808410 + 3 53 2.38949937902048 + 4 53 4.88127893056906 + 5 53 8.66010488890284 + 6 53 11.0455008547966 + 7 53 11.3361307438582 + 8 53 12.3817608870714 + 9 53 12.6688440327451 + 10 53 15.8695324005282 + 11 53 18.7873757520653 + 12 53 19.4359641885935 + 1 54 -3.05045169611993 + 2 54 -0.179754015031999 + 3 54 2.62414263207370 + 4 54 3.98562776588283 + 5 54 7.69294780537766 + 6 54 10.6429966624209 + 7 54 11.9998402133414 + 8 54 12.1684353981526 + 9 54 16.4170631558542 + 10 54 16.7865756881801 + 11 54 18.4374164056725 + 12 54 18.9069185655473 + 1 55 -1.43169117082056 + 2 55 -1.43169112471623 + 3 55 2.27881757785551 + 4 55 2.27881759974399 + 5 55 10.4452471862216 + 6 55 10.4452473266611 + 7 55 11.2601968892105 + 8 55 11.2601977264414 + 9 55 16.8207237306461 + 10 55 16.8207331280146 + 11 55 19.2914535665315 + 12 55 19.2914561658870 + 1 56 -3.05045169611990 + 2 56 -0.179754015031949 + 3 56 2.62414263207365 + 4 56 3.98562776588278 + 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10 59 16.7865752083054 + 11 59 18.4374169477112 + 12 59 18.9069213958311 + 1 60 -3.73943087990982 + 2 60 0.740639425808404 + 3 60 2.38949937902044 + 4 60 4.88127893056906 + 5 60 8.66010493082112 + 6 60 11.0455016444359 + 7 60 11.3361307390958 + 8 60 12.3817609566385 + 9 60 12.6688435561049 + 10 60 15.8695320676787 + 11 60 18.7873873442651 + 12 60 19.4370428488266 + 1 61 -4.72244189801320 + 2 61 2.73996627981101 + 3 61 4.30453541765202 + 4 61 4.30453541765205 + 5 61 7.30773542976948 + 6 61 9.31799853652970 + 7 61 12.0159929140504 + 8 61 12.0159934003392 + 9 61 14.3183801900750 + 10 61 15.2145883210391 + 11 61 17.5532045951908 + 12 61 19.2294900883511 + 1 62 -3.05045169611991 + 2 62 -0.179754015031965 + 3 62 2.62414263207369 + 4 62 3.98562776588276 + 5 62 7.69294778467577 + 6 62 10.6429966595087 + 7 62 11.9998402039725 + 8 62 12.1684354200969 + 9 62 16.4170624477350 + 10 62 16.7865747885241 + 11 62 18.4374166232129 + 12 62 18.9069432425687 + 1 63 -3.73943087990984 + 2 63 0.740639425808377 + 3 63 2.38949937902047 + 4 63 4.88127893056905 + 5 63 8.66010488486142 + 6 63 11.0455014794720 + 7 63 11.3361307703604 + 8 63 12.3817608472501 + 9 63 12.6688435755154 + 10 63 15.8695331930024 + 11 63 18.7873875208469 + 12 63 19.4364239586863 + 1 64 -5.00835175674957 + 2 64 2.27542882218499 + 3 64 5.45827284202602 + 4 64 5.45827284202612 + 5 64 8.27965685312538 + 6 64 9.74578558869845 + 7 64 9.74578563277625 + 8 64 13.1510839535442 + 9 64 13.4400895849829 + 10 64 13.4400906994352 + 11 64 15.1021144733181 + 12 64 17.9823975464143 diff --git a/test-suite/tests/testpostw90_boltzwann/silicon.win b/test-suite/tests/testpostw90_boltzwann/silicon.win index c3263adfa..7e4ecdba6 100644 --- a/test-suite/tests/testpostw90_boltzwann/silicon.win +++ b/test-suite/tests/testpostw90_boltzwann/silicon.win @@ -1,4 +1,4 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 use_ws_distance = true search_shells=12 @@ -24,22 +24,22 @@ dis_num_iter = 120 dis_mix_ratio = 1.d0 dis_conv_tol = 1.0e-13 -num_iter = 300 +num_iter = 300 num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -55,70 +55,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 End Kpoints - - diff --git a/test-suite/tests/testpostw90_example04_dos/Makefile b/test-suite/tests/testpostw90_example04_dos/Makefile index 5c6b82c89..6c28a7ab3 100644 --- a/test-suite/tests/testpostw90_example04_dos/Makefile +++ b/test-suite/tests/testpostw90_example04_dos/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_example04_dos/copper.win b/test-suite/tests/testpostw90_example04_dos/copper.win index d830bf7ac..342eecbf8 100644 --- a/test-suite/tests/testpostw90_example04_dos/copper.win +++ b/test-suite/tests/testpostw90_example04_dos/copper.win @@ -1,6 +1,6 @@ num_bands = 12 - num_wann = 7 - num_iter = 200 + num_wann = 7 + num_iter = 200 use_ws_distance = .false. search_shells=12 @@ -10,7 +10,7 @@ dis_num_iter = 60 dis_mix_ratio = 1.0d0 dos = true -kmesh = 10 +kmesh = 10 dos_energy_max = 10 dos_energy_min = 8 dos_energy_step = 0.25 @@ -27,7 +27,7 @@ end unit_cell_cart begin atoms_frac Cu 0.00 0.00 0.00 end atoms_frac - + begin projections Cu:d f=0.25,0.25,0.25:s @@ -49,69 +49,68 @@ end kpoint_path mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/test-suite/tests/testpostw90_example04_pdos/Makefile b/test-suite/tests/testpostw90_example04_pdos/Makefile index 5c6b82c89..6c28a7ab3 100644 --- a/test-suite/tests/testpostw90_example04_pdos/Makefile +++ b/test-suite/tests/testpostw90_example04_pdos/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_example04_pdos/copper.win b/test-suite/tests/testpostw90_example04_pdos/copper.win index ba305d499..be784086f 100644 --- a/test-suite/tests/testpostw90_example04_pdos/copper.win +++ b/test-suite/tests/testpostw90_example04_pdos/copper.win @@ -1,16 +1,16 @@ num_bands = 12 - num_wann = 7 - num_iter = 200 + num_wann = 7 + num_iter = 200 use_ws_distance = .false. search_shells=12 - + dis_win_max = 38.0 dis_froz_max = 13.0 dis_num_iter = 60 dis_mix_ratio = 1.0d0 dos = true -kmesh = 10 +kmesh = 10 dos_energy_max = 10 dos_energy_min = 8 dos_energy_step = 0.25 @@ -28,7 +28,7 @@ end unit_cell_cart begin atoms_frac Cu 0.00 0.00 0.00 end atoms_frac - + begin projections Cu:d f=0.25,0.25,0.25:s @@ -50,69 +50,68 @@ end kpoint_path mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/test-suite/tests/testpostw90_fe_ahc/Fe.amn b/test-suite/tests/testpostw90_fe_ahc/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_ahc/Fe.amn +++ b/test-suite/tests/testpostw90_fe_ahc/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_ahc/Fe.win b/test-suite/tests/testpostw90_fe_ahc/Fe.win index c7e7f7543..5cbb73d53 100644 --- a/test-suite/tests/testpostw90_fe_ahc/Fe.win +++ b/test-suite/tests/testpostw90_fe_ahc/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,13 +17,13 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. berry = true berry_task = ahc!+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true !kpath_task = bands+morb @@ -51,15 +51,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_ahc/Makefile b/test-suite/tests/testpostw90_fe_ahc/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testpostw90_fe_ahc/Makefile +++ b/test-suite/tests/testpostw90_fe_ahc/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_ahc/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_ahc/benchmark.out.default.inp=Fe.win index c4a7a4a4b..f6dd517d4 100644 --- a/test-suite/tests/testpostw90_fe_ahc/benchmark.out.default.inp=Fe.win +++ b/test-suite/tests/testpostw90_fe_ahc/benchmark.out.default.inp=Fe.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 9Dec2017 at 21:26:46 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) @@ -117,14 +117,14 @@ b_1 2.189269 0.000000 2.189269 b_2 -2.189269 2.189269 0.000000 b_3 0.000000 -2.189269 2.189269 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Fe 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 18 | | Number of electrons per state : 1 | @@ -215,7 +215,7 @@ | 5 0.000000 1.094634 1.094634 | | 6 1.094634 1.094634 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.014 (sec) Reading restart information from file Fe.chk : written on 9Dec2017 at 21:01:42 ... done @@ -230,7 +230,7 @@ ------------------------------------------ * Anomalous Hall conductivity - + Interpolation grid: 10 10 10 Fermi energy (ev): 12.6279 diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.win b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.win index 9a0da6753..973156e74 100644 --- a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.win +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -25,7 +25,7 @@ uHu_formatted = .true. berry = true berry_task = ahc!+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 berry_curv_adpt_kmesh = 5 5 5 berry_curv_adpt_kmesh_thresh = 10 @@ -56,15 +56,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Makefile b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Makefile +++ b/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_dos_spin/Fe.spn b/test-suite/tests/testpostw90_fe_dos_spin/Fe.spn index af2e3da0c..600034ce3 100644 --- a/test-suite/tests/testpostw90_fe_dos_spin/Fe.spn +++ b/test-suite/tests/testpostw90_fe_dos_spin/Fe.spn @@ -1,4 +1,4 @@ - Created on 6Jan2018 at 19:10: 2 + Created on 6Jan2018 at 19:10: 2 28 8 7.8676127262123626E-10 0.0000000000000000E+00 -3.3865624988433832E-10 0.0000000000000000E+00 diff --git a/test-suite/tests/testpostw90_fe_dos_spin/Makefile b/test-suite/tests/testpostw90_fe_dos_spin/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testpostw90_fe_dos_spin/Makefile +++ b/test-suite/tests/testpostw90_fe_dos_spin/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_kpathcurv/Fe.amn b/test-suite/tests/testpostw90_fe_kpathcurv/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_kpathcurv/Fe.amn +++ b/test-suite/tests/testpostw90_fe_kpathcurv/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_kpathcurv/Fe.win b/test-suite/tests/testpostw90_fe_kpathcurv/Fe.win index ea5674c45..3b94ddd35 100644 --- a/test-suite/tests/testpostw90_fe_kpathcurv/Fe.win +++ b/test-suite/tests/testpostw90_fe_kpathcurv/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,13 +17,13 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. !berry = true berry_task = ahc+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 kpath = true kpath_task = bands+morb+curv @@ -51,15 +51,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_kpathcurv/Makefile b/test-suite/tests/testpostw90_fe_kpathcurv/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_kpathcurv/Makefile +++ b/test-suite/tests/testpostw90_fe_kpathcurv/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_kpathcurv/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_kpathcurv/benchmark.out.default.inp=Fe.win index 3f21ac04a..db9398aee 100644 --- a/test-suite/tests/testpostw90_fe_kpathcurv/benchmark.out.default.inp=Fe.win +++ b/test-suite/tests/testpostw90_fe_kpathcurv/benchmark.out.default.inp=Fe.win @@ -18,4 +18,3 @@ 0.36556419E+01 -0.10737355E-01 0.10737025E-01 0.78380296E-02 0.38663044E+01 -0.77529641E-02 0.77539689E-02 0.27190441E-01 0.40852312E+01 0.11679200E-06 -0.21511687E-06 0.34462571E-01 - diff --git a/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.amn b/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.amn +++ b/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.win b/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.win index ea5674c45..3b94ddd35 100644 --- a/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.win +++ b/test-suite/tests/testpostw90_fe_kpathmorbcurv/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,13 +17,13 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. !berry = true berry_task = ahc+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 kpath = true kpath_task = bands+morb+curv @@ -51,15 +51,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_kpathmorbcurv/Makefile b/test-suite/tests/testpostw90_fe_kpathmorbcurv/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_kpathmorbcurv/Makefile +++ b/test-suite/tests/testpostw90_fe_kpathmorbcurv/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/Fe.win b/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/Fe.win index 4ab4a2843..a217aff3d 100644 --- a/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/Fe.win +++ b/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = true search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,13 +17,13 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. !berry = true berry_task = ahc+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 kpath = true kpath_task = bands+morb+curv @@ -51,15 +51,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/Makefile b/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/Makefile +++ b/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/benchmark.out.default.inp=Fe.win index de152ea83..1c9c8d66b 100644 --- a/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/benchmark.out.default.inp=Fe.win +++ b/test-suite/tests/testpostw90_fe_kpathmorbcurv_ws/benchmark.out.default.inp=Fe.win @@ -18,4 +18,3 @@ 0.36556419E+01 0.21624422E+00 -0.21624179E+00 0.22185796E+00 0.38663044E+01 0.14298564E+00 -0.14297760E+00 0.25900107E+00 0.40852312E+01 -0.25199201E-06 0.12079143E-04 0.22020545E+00 - diff --git a/test-suite/tests/testpostw90_fe_kslicecurv/Fe.amn b/test-suite/tests/testpostw90_fe_kslicecurv/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_kslicecurv/Fe.amn +++ b/test-suite/tests/testpostw90_fe_kslicecurv/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_kslicecurv/Fe.win b/test-suite/tests/testpostw90_fe_kslicecurv/Fe.win index 59de71ff7..04ebb2a4e 100644 --- a/test-suite/tests/testpostw90_fe_kslicecurv/Fe.win +++ b/test-suite/tests/testpostw90_fe_kslicecurv/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,13 +17,13 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. !berry = true berry_task = ahc+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true kpath_task = bands+morb+curv @@ -51,15 +51,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_kslicecurv/Makefile b/test-suite/tests/testpostw90_fe_kslicecurv/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_kslicecurv/Makefile +++ b/test-suite/tests/testpostw90_fe_kslicecurv/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_kslicecurv/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_kslicecurv/benchmark.out.default.inp=Fe.win index 2f6d8ba24..b1a88a666 100644 --- a/test-suite/tests/testpostw90_fe_kslicecurv/benchmark.out.default.inp=Fe.win +++ b/test-suite/tests/testpostw90_fe_kslicecurv/benchmark.out.default.inp=Fe.win @@ -34,4 +34,3 @@ 0.43532535E-06 0.56012696E-04 0.12345768E+01 -0.99268116E-05 0.32302174E-04 -0.56272413E+01 -0.34473544E-19 -0.46671241E-20 0.49149960E-21 - diff --git a/test-suite/tests/testpostw90_fe_kslicemorb/Fe.amn b/test-suite/tests/testpostw90_fe_kslicemorb/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_kslicemorb/Fe.amn +++ b/test-suite/tests/testpostw90_fe_kslicemorb/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_kslicemorb/Fe.win b/test-suite/tests/testpostw90_fe_kslicemorb/Fe.win index ef9e4918e..14c654391 100644 --- a/test-suite/tests/testpostw90_fe_kslicemorb/Fe.win +++ b/test-suite/tests/testpostw90_fe_kslicemorb/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,13 +17,13 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. !berry = true berry_task = ahc+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true kpath_task = bands+morb+curv @@ -51,15 +51,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_kslicemorb/Makefile b/test-suite/tests/testpostw90_fe_kslicemorb/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_kslicemorb/Makefile +++ b/test-suite/tests/testpostw90_fe_kslicemorb/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_kslicemorb/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_kslicemorb/benchmark.out.default.inp=Fe.win index 23d24854b..0bbe80697 100644 --- a/test-suite/tests/testpostw90_fe_kslicemorb/benchmark.out.default.inp=Fe.win +++ b/test-suite/tests/testpostw90_fe_kslicemorb/benchmark.out.default.inp=Fe.win @@ -34,4 +34,3 @@ 0.88716990E-05 0.22120121E-04 0.17972796E+00 -0.48681074E-05 -0.28592637E-04 0.10878129E+01 0.71495027E-07 0.23833842E-06 0.32522033E+00 - diff --git a/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.amn b/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.amn +++ b/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.win b/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.win index 94add226e..c281c7ae3 100644 --- a/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.win +++ b/test-suite/tests/testpostw90_fe_kubo_Axy/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,16 +17,16 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. berry = true -berry_task = kubo +berry_task = kubo kubo_freq_max = 7.0 kubo_freq_step = 0.5 -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true kpath_task = bands+morb+curv @@ -54,15 +54,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_kubo_Axy/Makefile b/test-suite/tests/testpostw90_fe_kubo_Axy/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_kubo_Axy/Makefile +++ b/test-suite/tests/testpostw90_fe_kubo_Axy/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.amn b/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.amn +++ b/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.win b/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.win index 94add226e..c281c7ae3 100644 --- a/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.win +++ b/test-suite/tests/testpostw90_fe_kubo_Szz/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,16 +17,16 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. berry = true -berry_task = kubo +berry_task = kubo kubo_freq_max = 7.0 kubo_freq_step = 0.5 -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true kpath_task = bands+morb+curv @@ -54,15 +54,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_kubo_Szz/Makefile b/test-suite/tests/testpostw90_fe_kubo_Szz/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_kubo_Szz/Makefile +++ b/test-suite/tests/testpostw90_fe_kubo_Szz/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.amn b/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.amn +++ b/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.win b/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.win index 94add226e..c281c7ae3 100644 --- a/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.win +++ b/test-suite/tests/testpostw90_fe_kubo_jdos/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,16 +17,16 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. berry = true -berry_task = kubo +berry_task = kubo kubo_freq_max = 7.0 kubo_freq_step = 0.5 -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true kpath_task = bands+morb+curv @@ -54,15 +54,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_kubo_jdos/Makefile b/test-suite/tests/testpostw90_fe_kubo_jdos/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_kubo_jdos/Makefile +++ b/test-suite/tests/testpostw90_fe_kubo_jdos/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_morb/Fe.amn b/test-suite/tests/testpostw90_fe_morb/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_morb/Fe.amn +++ b/test-suite/tests/testpostw90_fe_morb/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_morb/Fe.win b/test-suite/tests/testpostw90_fe_morb/Fe.win index fdbacafea..79de51f62 100644 --- a/test-suite/tests/testpostw90_fe_morb/Fe.win +++ b/test-suite/tests/testpostw90_fe_morb/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,13 +17,13 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. berry = true berry_task = morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true !kpath_task = bands+morb @@ -51,15 +51,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_morb/Makefile b/test-suite/tests/testpostw90_fe_morb/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_morb/Makefile +++ b/test-suite/tests/testpostw90_fe_morb/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_morb/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_morb/benchmark.out.default.inp=Fe.win index 3765f1fb2..b509b2ed2 100644 --- a/test-suite/tests/testpostw90_fe_morb/benchmark.out.default.inp=Fe.win +++ b/test-suite/tests/testpostw90_fe_morb/benchmark.out.default.inp=Fe.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 9Dec2017 at 22:32:52 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) @@ -117,14 +117,14 @@ b_1 2.189269 0.000000 2.189269 b_2 -2.189269 2.189269 0.000000 b_3 0.000000 -2.189269 2.189269 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Fe 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 18 | | Number of electrons per state : 1 | @@ -215,7 +215,7 @@ | 5 0.000000 1.094634 1.094634 | | 6 1.094634 1.094634 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.014 (sec) Reading restart information from file Fe.chk : written on 9Dec2017 at 21:01:42 ... done @@ -234,7 +234,7 @@ ------------------------------------------ * Orbital magnetization - + Interpolation grid: 10 10 10 diff --git a/test-suite/tests/testpostw90_fe_morbandahc/Fe.amn b/test-suite/tests/testpostw90_fe_morbandahc/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_morbandahc/Fe.amn +++ b/test-suite/tests/testpostw90_fe_morbandahc/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_morbandahc/Fe.win b/test-suite/tests/testpostw90_fe_morbandahc/Fe.win index f299620c6..1115237a6 100644 --- a/test-suite/tests/testpostw90_fe_morbandahc/Fe.win +++ b/test-suite/tests/testpostw90_fe_morbandahc/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,13 +17,13 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 uHu_formatted = .true. berry = true berry_task = ahc+morb -berry_kmesh = 10 10 10 +berry_kmesh = 10 10 10 !kpath = true !kpath_task = bands+morb @@ -51,15 +51,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_morbandahc/Makefile b/test-suite/tests/testpostw90_fe_morbandahc/Makefile index 721108999..9e21e3eae 100644 --- a/test-suite/tests/testpostw90_fe_morbandahc/Makefile +++ b/test-suite/tests/testpostw90_fe_morbandahc/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu %.mmn: %.mmn.bz2 $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_morbandahc/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_morbandahc/benchmark.out.default.inp=Fe.win index 290fa9ca8..b0cdeb8ce 100644 --- a/test-suite/tests/testpostw90_fe_morbandahc/benchmark.out.default.inp=Fe.win +++ b/test-suite/tests/testpostw90_fe_morbandahc/benchmark.out.default.inp=Fe.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 9Dec2017 at 22:32:03 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) @@ -117,14 +117,14 @@ b_1 2.189269 0.000000 2.189269 b_2 -2.189269 2.189269 0.000000 b_3 0.000000 -2.189269 2.189269 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Fe 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 18 | | Number of electrons per state : 1 | @@ -215,7 +215,7 @@ | 5 0.000000 1.094634 1.094634 | | 6 1.094634 1.094634 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.017 (sec) Reading restart information from file Fe.chk : written on 9Dec2017 at 21:01:42 ... done @@ -236,7 +236,7 @@ * Anomalous Hall conductivity * Orbital magnetization - + Interpolation grid: 10 10 10 Fermi energy (ev): 12.6279 diff --git a/test-suite/tests/testpostw90_fe_spin/Fe.amn b/test-suite/tests/testpostw90_fe_spin/Fe.amn index 426e0bb81..767989697 100644 --- a/test-suite/tests/testpostw90_fe_spin/Fe.amn +++ b/test-suite/tests/testpostw90_fe_spin/Fe.amn @@ -1,4 +1,4 @@ - Created on 27Mar2017 at 18:44: 4 + Created on 27Mar2017 at 18:44: 4 28 8 18 1 1 1 0.000000000091 0.000000000056 2 1 1 -0.206964625100 -0.557377161463 diff --git a/test-suite/tests/testpostw90_fe_spin/Fe.spn b/test-suite/tests/testpostw90_fe_spin/Fe.spn index af2e3da0c..600034ce3 100644 --- a/test-suite/tests/testpostw90_fe_spin/Fe.spn +++ b/test-suite/tests/testpostw90_fe_spin/Fe.spn @@ -1,4 +1,4 @@ - Created on 6Jan2018 at 19:10: 2 + Created on 6Jan2018 at 19:10: 2 28 8 7.8676127262123626E-10 0.0000000000000000E+00 -3.3865624988433832E-10 0.0000000000000000E+00 diff --git a/test-suite/tests/testpostw90_fe_spin/Fe.win b/test-suite/tests/testpostw90_fe_spin/Fe.win index 0a59e4ed4..05ebf5e9e 100644 --- a/test-suite/tests/testpostw90_fe_spin/Fe.win +++ b/test-suite/tests/testpostw90_fe_spin/Fe.win @@ -1,15 +1,15 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 use_ws_distance = .false. search_shells=12 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -17,7 +17,7 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -fermi_energy = 12.6279 +fermi_energy = 12.6279 spin_moment=true spn_formatted=true @@ -50,15 +50,15 @@ begin atoms_frac Fe 0.000 0.000 0.000 end atoms_frac -mp_grid = 2 2 2 +mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.50000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 end kpoints diff --git a/test-suite/tests/testpostw90_fe_spin/Makefile b/test-suite/tests/testpostw90_fe_spin/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testpostw90_fe_spin/Makefile +++ b/test-suite/tests/testpostw90_fe_spin/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_fe_spin/benchmark.out.default.inp=Fe.win b/test-suite/tests/testpostw90_fe_spin/benchmark.out.default.inp=Fe.win index 1a6bb04bc..68a1b12c3 100644 --- a/test-suite/tests/testpostw90_fe_spin/benchmark.out.default.inp=Fe.win +++ b/test-suite/tests/testpostw90_fe_spin/benchmark.out.default.inp=Fe.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 6Jan2018 at 19:27:47 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) @@ -117,14 +117,14 @@ b_1 2.189269 0.000000 2.189269 b_2 -2.189269 2.189269 0.000000 b_3 0.000000 -2.189269 2.189269 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Fe 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 18 | | Number of electrons per state : 1 | @@ -208,7 +208,7 @@ | 5 0.000000 1.094634 1.094634 | | 6 1.094634 1.094634 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.018 (sec) Reading restart information from file Fe.chk : written on 9Dec2017 at 21:01:42 ... done diff --git a/test-suite/tests/testpostw90_gaas_kdotp/Makefile b/test-suite/tests/testpostw90_gaas_kdotp/Makefile index 5c6b82c89..6c28a7ab3 100644 --- a/test-suite/tests/testpostw90_gaas_kdotp/Makefile +++ b/test-suite/tests/testpostw90_gaas_kdotp/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_gaas_kdotp/gaas.amn b/test-suite/tests/testpostw90_gaas_kdotp/gaas.amn index fadad2ee6..4e2f13f5f 100644 --- a/test-suite/tests/testpostw90_gaas_kdotp/gaas.amn +++ b/test-suite/tests/testpostw90_gaas_kdotp/gaas.amn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38: 2 + Created on 6Jun2018 at 1:38: 2 12 64 8 1 1 1 0.266450037810 -0.777583438609 2 1 1 0.000000012698 0.000000003734 diff --git a/test-suite/tests/testpostw90_gaas_kdotp/gaas.mmn b/test-suite/tests/testpostw90_gaas_kdotp/gaas.mmn index cfe43c680..c2b22434b 100644 --- a/test-suite/tests/testpostw90_gaas_kdotp/gaas.mmn +++ b/test-suite/tests/testpostw90_gaas_kdotp/gaas.mmn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38:12 + Created on 6Jun2018 at 1:38:12 12 64 8 1 2 0 0 0 0.920873394227 -0.330458418073 diff --git a/test-suite/tests/testpostw90_gaas_kdotp/gaas.win b/test-suite/tests/testpostw90_gaas_kdotp/gaas.win index 515b9db9c..58d2729ae 100644 --- a/test-suite/tests/testpostw90_gaas_kdotp/gaas.win +++ b/test-suite/tests/testpostw90_gaas_kdotp/gaas.win @@ -1,5 +1,5 @@ berry = true -berry_task=kdotp +berry_task=kdotp fermi_energy=7.7414 use_ws_distance = .false. search_shells=12 @@ -12,7 +12,7 @@ sc_eta=0.040 num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -28,7 +28,7 @@ bands_plot : true bands_num_points : 151 bands_plot_format : gnuplot -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -61,7 +61,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints diff --git a/test-suite/tests/testpostw90_gaas_sc_eta_corr/Makefile b/test-suite/tests/testpostw90_gaas_sc_eta_corr/Makefile index 5c6b82c89..6c28a7ab3 100644 --- a/test-suite/tests/testpostw90_gaas_sc_eta_corr/Makefile +++ b/test-suite/tests/testpostw90_gaas_sc_eta_corr/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz/Makefile b/test-suite/tests/testpostw90_gaas_sc_xyz/Makefile index 5c6b82c89..6c28a7ab3 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz/Makefile +++ b/test-suite/tests/testpostw90_gaas_sc_xyz/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.amn b/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.amn index fadad2ee6..4e2f13f5f 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.amn +++ b/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.amn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38: 2 + Created on 6Jun2018 at 1:38: 2 12 64 8 1 1 1 0.266450037810 -0.777583438609 2 1 1 0.000000012698 0.000000003734 diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.mmn b/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.mmn index cfe43c680..c2b22434b 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.mmn +++ b/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.mmn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38:12 + Created on 6Jun2018 at 1:38:12 12 64 8 1 2 0 0 0 0.920873394227 -0.330458418073 diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.win b/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.win index 8c65c2e64..ac779b497 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.win +++ b/test-suite/tests/testpostw90_gaas_sc_xyz/gaas.win @@ -1,6 +1,6 @@ berry = true -berry_task=sc -berry_kmesh = 25 25 25 +berry_task=sc +berry_kmesh = 25 25 25 fermi_energy=7.7414 use_ws_distance = .false. search_shells=12 @@ -11,11 +11,11 @@ kubo_freq_step= 0.03 kubo_adpt_smr=true sc_eta=0.040 -sc_phase_conv=1 +sc_phase_conv=1 sc_use_eta_corr = .false. num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -31,7 +31,7 @@ bands_plot : true bands_num_points : 151 bands_plot_format : gnuplot -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -64,7 +64,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2/Makefile b/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2/Makefile index adcaf7865..d82e93cf4 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2/Makefile +++ b/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2/Makefile @@ -10,4 +10,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).mmn -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2/gaas.win b/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2/gaas.win index 328f4781a..77928f320 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2/gaas.win +++ b/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2/gaas.win @@ -15,7 +15,7 @@ sc_phase_conv=2 num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -31,7 +31,7 @@ bands_plot : true bands_num_points : 151 bands_plot_format : gnuplot -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -64,7 +64,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2_ws/Makefile b/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2_ws/Makefile index adcaf7865..d82e93cf4 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2_ws/Makefile +++ b/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2_ws/Makefile @@ -10,4 +10,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).mmn -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2_ws/gaas.win b/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2_ws/gaas.win index 5253cbf8f..44ff540fa 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2_ws/gaas.win +++ b/test-suite/tests/testpostw90_gaas_sc_xyz_scphase2_ws/gaas.win @@ -1,5 +1,5 @@ berry = true -berry_task=sc +berry_task=sc berry_kmesh = 11 11 11 fermi_energy=7.7414 use_ws_distance = true @@ -15,7 +15,7 @@ sc_phase_conv=2 num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -31,7 +31,7 @@ bands_plot : true bands_num_points : 151 bands_plot_format : gnuplot -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -64,7 +64,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz_ws/Makefile b/test-suite/tests/testpostw90_gaas_sc_xyz_ws/Makefile index adcaf7865..d82e93cf4 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz_ws/Makefile +++ b/test-suite/tests/testpostw90_gaas_sc_xyz_ws/Makefile @@ -10,4 +10,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).mmn -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_gaas_sc_xyz_ws/gaas.win b/test-suite/tests/testpostw90_gaas_sc_xyz_ws/gaas.win index 6ca6b69ca..f30d171c3 100644 --- a/test-suite/tests/testpostw90_gaas_sc_xyz_ws/gaas.win +++ b/test-suite/tests/testpostw90_gaas_sc_xyz_ws/gaas.win @@ -11,11 +11,11 @@ kubo_freq_step= 0.05 kubo_adpt_smr=true sc_eta=0.040 -sc_phase_conv=1 +sc_phase_conv=1 num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -31,7 +31,7 @@ bands_plot : true bands_num_points : 151 bands_plot_format : gnuplot -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -64,7 +64,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints diff --git a/test-suite/tests/testpostw90_gaas_shc/GaAs.win b/test-suite/tests/testpostw90_gaas_shc/GaAs.win index b2ae690a4..3aa24dfa2 100644 --- a/test-suite/tests/testpostw90_gaas_shc/GaAs.win +++ b/test-suite/tests/testpostw90_gaas_shc/GaAs.win @@ -5,7 +5,7 @@ shc_gamma = 3 spn_formatted = true berry = true -berry_task = shc +berry_task = shc berry_kmesh = 10 fermi_energy = 7.9366 @@ -57,74 +57,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.win b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.win index 3e5e92df6..4327b3726 100644 --- a/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.win +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/Pt.win @@ -32,7 +32,7 @@ kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 berry_task = eval_shc berry_kmesh = 10 berry_curv_unit = ang2 -#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh = 5 #berry_curv_adpt_kmesh_thresh = 100.0 #fermi_energy_min = 6 @@ -42,7 +42,7 @@ berry_curv_unit = ang2 num_bands = 40 num_wann = 18 -dis_win_min = 0.0d0 +dis_win_min = 0.0d0 dis_win_max = 60.0d0 dis_froz_min = 0.0d0 dis_froz_max = 30.00d0 @@ -72,68 +72,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/tests/testpostw90_pt_kpathbandsshc/benchmark.out.default.inp=Pt.win b/test-suite/tests/testpostw90_pt_kpathbandsshc/benchmark.out.default.inp=Pt.win index fe3f0d1c9..e1dad2745 100644 --- a/test-suite/tests/testpostw90_pt_kpathbandsshc/benchmark.out.default.inp=Pt.win +++ b/test-suite/tests/testpostw90_pt_kpathbandsshc/benchmark.out.default.inp=Pt.win @@ -58,7 +58,7 @@ 0.64924833E+01 0.78585972E+01 -0.10698289E-02 0.66044861E+01 0.76693194E+01 0.17198662E-03 0.67178249E+01 0.76056385E+01 -0.68055615E-03 - + 0.00000000E+00 0.12074410E+02 -0.37209014E+00 0.11333885E+00 0.12116020E+02 -0.53213444E+00 0.22667770E+00 0.12226307E+02 -0.12183392E+01 @@ -119,7 +119,7 @@ 0.64924833E+01 0.78895862E+01 0.10043169E-01 0.66044861E+01 0.76778925E+01 0.59545926E-02 0.67178249E+01 0.76056385E+01 -0.73234499E-05 - + 0.00000000E+00 0.13053623E+02 -0.49661087E-01 0.11333885E+00 0.13008452E+02 -0.27761345E+00 0.22667770E+00 0.12830827E+02 -0.32262889E+00 @@ -180,7 +180,7 @@ 0.64924833E+01 0.13556385E+02 -0.38088127E-01 0.66044861E+01 0.13582571E+02 0.37325188E-02 0.67178249E+01 0.13595532E+02 0.24365316E-02 - + 0.00000000E+00 0.13053623E+02 -0.44628959E-01 0.11333885E+00 0.13027696E+02 -0.92732535E+00 0.22667770E+00 0.12857552E+02 0.20473185E-01 @@ -241,7 +241,7 @@ 0.64924833E+01 0.13577972E+02 -0.10213331E+00 0.66044861E+01 0.13598567E+02 -0.66308799E-01 0.67178249E+01 0.13595532E+02 -0.86210896E-03 - + 0.00000000E+00 0.13310375E+02 0.35145886E+00 0.11333885E+00 0.13295524E+02 0.16029948E+01 0.22667770E+00 0.13367559E+02 0.20843585E+01 @@ -302,7 +302,7 @@ 0.64924833E+01 0.13664281E+02 -0.48016556E+00 0.66044861E+01 0.13607781E+02 -0.11979978E+00 0.67178249E+01 0.13595533E+02 0.98877320E-03 - + 0.00000000E+00 0.13310375E+02 0.26238415E+00 0.11333885E+00 0.13311724E+02 0.58886638E+00 0.22667770E+00 0.13396506E+02 0.95472533E+00 @@ -363,7 +363,7 @@ 0.64924833E+01 0.13685553E+02 -0.45431489E+00 0.66044861E+01 0.13619417E+02 -0.84567150E-01 0.67178249E+01 0.13595533E+02 0.63154230E-04 - + 0.00000000E+00 0.15978848E+02 0.69488973E-01 0.11333885E+00 0.15991289E+02 0.15213075E+00 0.22667770E+00 0.16004869E+02 0.11041400E+00 @@ -424,7 +424,7 @@ 0.64924833E+01 0.14652981E+02 0.46422300E+00 0.66044861E+01 0.14595517E+02 0.12331369E+00 0.67178249E+01 0.14580081E+02 -0.43823484E-03 - + 0.00000000E+00 0.15978848E+02 0.23656132E+00 0.11333885E+00 0.16008504E+02 0.92281902E-01 0.22667770E+00 0.16041989E+02 0.43432561E-01 @@ -485,7 +485,7 @@ 0.64924833E+01 0.14682171E+02 0.45724528E+00 0.66044861E+01 0.14616008E+02 0.10435143E+00 0.67178249E+01 0.14580081E+02 0.14355726E-02 - + 0.00000000E+00 0.18403730E+02 0.16482702E+00 0.11333885E+00 0.18299959E+02 0.13682922E+00 0.22667770E+00 0.18047117E+02 0.12320001E+00 @@ -546,7 +546,7 @@ 0.64924833E+01 0.16198685E+02 -0.17180335E+00 0.66044861E+01 0.16346607E+02 -0.43110059E-02 0.67178249E+01 0.16402469E+02 0.62802022E-04 - + 0.00000000E+00 0.18403730E+02 0.11850624E+00 0.11333885E+00 0.18304793E+02 0.11183139E+00 0.22667770E+00 0.18054669E+02 0.13197012E+00 @@ -607,7 +607,7 @@ 0.64924833E+01 0.16210966E+02 -0.62344529E+00 0.66044861E+01 0.16351028E+02 -0.30475510E+00 0.67178249E+01 0.16402469E+02 0.29662268E-03 - + 0.00000000E+00 0.25136114E+02 0.10070197E+02 0.11333885E+00 0.24532866E+02 0.24577785E+01 0.22667770E+00 0.23960825E+02 0.16454174E+01 @@ -668,7 +668,7 @@ 0.64924833E+01 0.16451802E+02 0.22988596E+00 0.66044861E+01 0.16411587E+02 0.61210349E-02 0.67178249E+01 0.16402469E+02 -0.30786946E-02 - + 0.00000000E+00 0.25136114E+02 0.11543943E+02 0.11333885E+00 0.24569123E+02 0.31117765E+01 0.22667770E+00 0.24029231E+02 0.24824192E+01 @@ -729,7 +729,7 @@ 0.64924833E+01 0.16470067E+02 0.70962294E+00 0.66044861E+01 0.16419813E+02 0.33609658E+00 0.67178249E+01 0.16402469E+02 -0.21653843E-03 - + 0.00000000E+00 0.25447756E+02 -0.47596814E+01 0.11333885E+00 0.25649825E+02 -0.84031160E+00 0.22667770E+00 0.25161095E+02 -0.26614860E+01 @@ -790,7 +790,7 @@ 0.64924833E+01 0.42617826E+02 0.00000000E+00 0.66044861E+01 0.43291676E+02 0.00000000E+00 0.67178249E+01 0.43519635E+02 0.00000000E+00 - + 0.00000000E+00 0.25447756E+02 -0.59912206E+01 0.11333885E+00 0.25686907E+02 -0.20717701E+01 0.22667770E+00 0.25233793E+02 -0.18787547E+01 @@ -851,7 +851,7 @@ 0.64924833E+01 0.42684310E+02 0.00000000E+00 0.66044861E+01 0.43326049E+02 0.00000000E+00 0.67178249E+01 0.43519635E+02 0.00000000E+00 - + 0.00000000E+00 0.26827072E+02 -0.53495735E+01 0.11333885E+00 0.27209124E+02 -0.15999535E+01 0.22667770E+00 0.28412682E+02 -0.92970764E+00 @@ -912,7 +912,7 @@ 0.64924833E+01 0.46550317E+02 0.00000000E+00 0.66044861E+01 0.47652585E+02 0.00000000E+00 0.67178249E+01 0.48058002E+02 0.00000000E+00 - + 0.00000000E+00 0.26827072E+02 -0.58703834E+01 0.11333885E+00 0.27241742E+02 -0.14061962E+01 0.22667770E+00 0.28425528E+02 0.94177502E+00 @@ -973,7 +973,7 @@ 0.64924833E+01 0.46620956E+02 0.00000000E+00 0.66044861E+01 0.47689549E+02 0.00000000E+00 0.67178249E+01 0.48058002E+02 0.00000000E+00 - + 0.00000000E+00 0.32551275E+02 0.00000000E+00 0.11333885E+00 0.32828015E+02 0.00000000E+00 0.22667770E+00 0.33556867E+02 0.00000000E+00 @@ -1034,7 +1034,7 @@ 0.64924833E+01 0.47419680E+02 0.00000000E+00 0.66044861E+01 0.47883970E+02 0.00000000E+00 0.67178249E+01 0.48058002E+02 0.00000000E+00 - + 0.00000000E+00 0.32551275E+02 0.00000000E+00 0.11333885E+00 0.32883295E+02 0.00000000E+00 0.22667770E+00 0.33644832E+02 0.00000000E+00 @@ -1095,4 +1095,3 @@ 0.64924833E+01 0.47489796E+02 0.00000000E+00 0.66044861E+01 0.47919529E+02 0.00000000E+00 0.67178249E+01 0.48058002E+02 0.00000000E+00 - diff --git a/test-suite/tests/testpostw90_pt_kpathshc/Pt.win b/test-suite/tests/testpostw90_pt_kpathshc/Pt.win index 61ea3940a..a519d9cac 100644 --- a/test-suite/tests/testpostw90_pt_kpathshc/Pt.win +++ b/test-suite/tests/testpostw90_pt_kpathshc/Pt.win @@ -32,7 +32,7 @@ kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 berry_task = eval_shc berry_kmesh = 10 berry_curv_unit = ang2 -#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh = 5 #berry_curv_adpt_kmesh_thresh = 100.0 #fermi_energy_min = 6 @@ -42,7 +42,7 @@ berry_curv_unit = ang2 num_bands = 40 num_wann = 18 -dis_win_min = 0.0d0 +dis_win_min = 0.0d0 dis_win_max = 60.0d0 dis_froz_min = 0.0d0 dis_froz_max = 30.00d0 @@ -72,68 +72,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/tests/testpostw90_pt_kpathshc/benchmark.out.default.inp=Pt.win b/test-suite/tests/testpostw90_pt_kpathshc/benchmark.out.default.inp=Pt.win index a37a01444..453298371 100644 --- a/test-suite/tests/testpostw90_pt_kpathshc/benchmark.out.default.inp=Pt.win +++ b/test-suite/tests/testpostw90_pt_kpathshc/benchmark.out.default.inp=Pt.win @@ -58,4 +58,3 @@ 0.64924833E+01 0.11213253E-13 0.66044861E+01 0.30531133E-14 0.67178249E+01 0.27595656E-15 - diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/Pt.win b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.win index a371553c9..1c67d3a66 100644 --- a/test-suite/tests/testpostw90_pt_ksliceshc/Pt.win +++ b/test-suite/tests/testpostw90_pt_ksliceshc/Pt.win @@ -32,7 +32,7 @@ kslice_b2 = 0.3535533905932738 1.0606601717798214 0.00 berry_task = eval_shc berry_kmesh = 10 berry_curv_unit = ang2 -#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh = 5 #berry_curv_adpt_kmesh_thresh = 100.0 #fermi_energy_min = 6 @@ -42,7 +42,7 @@ berry_curv_unit = ang2 num_bands = 40 num_wann = 18 -dis_win_min = 0.0d0 +dis_win_min = 0.0d0 dis_win_max = 60.0d0 dis_froz_min = 0.0d0 dis_froz_max = 30.00d0 @@ -72,68 +72,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/tests/testpostw90_pt_ksliceshc/benchmark.out.default.inp=Pt.win b/test-suite/tests/testpostw90_pt_ksliceshc/benchmark.out.default.inp=Pt.win index 29c175564..9673ed603 100644 --- a/test-suite/tests/testpostw90_pt_ksliceshc/benchmark.out.default.inp=Pt.win +++ b/test-suite/tests/testpostw90_pt_ksliceshc/benchmark.out.default.inp=Pt.win @@ -119,4 +119,3 @@ 0.17763568E-14 -0.15543122E-14 0.15509202E+00 - diff --git a/test-suite/tests/testpostw90_pt_shc/Pt.win b/test-suite/tests/testpostw90_pt_shc/Pt.win index cb2a4e3bc..034496bf4 100644 --- a/test-suite/tests/testpostw90_pt_shc/Pt.win +++ b/test-suite/tests/testpostw90_pt_shc/Pt.win @@ -32,7 +32,7 @@ berry = true berry_task = eval_shc berry_kmesh = 15 berry_curv_unit = ang2 -#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh = 5 #berry_curv_adpt_kmesh_thresh = 100.0 fermi_energy_min = 6 @@ -42,7 +42,7 @@ fermi_energy_step = 0.1 num_bands = 40 num_wann = 18 -dis_win_min = 0.0d0 +dis_win_min = 0.0d0 dis_win_max = 60.0d0 dis_froz_min = 0.0d0 dis_froz_max = 30.00d0 @@ -72,68 +72,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/tests/testpostw90_pt_shc_ryoo/.gitignore b/test-suite/tests/testpostw90_pt_shc_ryoo/.gitignore index 9795929d3..2a545a608 100644 --- a/test-suite/tests/testpostw90_pt_shc_ryoo/.gitignore +++ b/test-suite/tests/testpostw90_pt_shc_ryoo/.gitignore @@ -4,4 +4,4 @@ Pt.amn Pt.mmn Pt.spn Pt.sHu -Pt.sIu \ No newline at end of file +Pt.sIu diff --git a/test-suite/tests/testpostw90_pt_shc_ryoo/Makefile b/test-suite/tests/testpostw90_pt_shc_ryoo/Makefile index aa1159526..fcd557296 100644 --- a/test-suite/tests/testpostw90_pt_shc_ryoo/Makefile +++ b/test-suite/tests/testpostw90_pt_shc_ryoo/Makefile @@ -30,4 +30,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mm echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).sIu -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.eig b/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.eig index ba45ff7bf..687663106 100644 --- a/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.eig +++ b/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.eig @@ -1533,4 +1533,4 @@ 21 64 43.149619815920 22 64 43.149619815921 23 64 45.881159640085 - 24 64 45.881159640303 \ No newline at end of file + 24 64 45.881159640303 diff --git a/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.win b/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.win index e6e070feb..25939386e 100644 --- a/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.win +++ b/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.win @@ -103,4 +103,4 @@ begin kpoints 0.75000000 0.75000000 0.25000000 0.75000000 0.75000000 0.50000000 0.75000000 0.75000000 0.75000000 -end kpoints \ No newline at end of file +end kpoints diff --git a/test-suite/tests/testpostw90_si_geninterp/Makefile b/test-suite/tests/testpostw90_si_geninterp/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testpostw90_si_geninterp/Makefile +++ b/test-suite/tests/testpostw90_si_geninterp/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_si_geninterp/benchmark.out.default.inp=silicon.win b/test-suite/tests/testpostw90_si_geninterp/benchmark.out.default.inp=silicon.win index cc132081e..5a02188f0 100644 --- a/test-suite/tests/testpostw90_si_geninterp/benchmark.out.default.inp=silicon.win +++ b/test-suite/tests/testpostw90_si_geninterp/benchmark.out.default.inp=silicon.win @@ -1,27 +1,27 @@ -# Written on 16Sep2016 at 11:20:17 +# Written on 16Sep2016 at 11:20:17 # Input file comment: Sample points for testing implementation # Kpt_idx K_x (1/ang) K_y (1/ang) K_z (1/ang) Energy (eV) EnergyDer_x EnergyDer_y EnergyDer_z - 1 0.2328140398 0.2328140398 0.2328140398 -5.137728841 0.7721365899 0.7720555811 0.7719609989 - 1 0.2328140398 0.2328140398 0.2328140398 3.285660527 -5.642113906 -5.642244834 -5.642052232 - 1 0.2328140398 0.2328140398 0.2328140398 5.618684336 -1.241814689 -2.288495871 0.4521122243 - 1 0.2328140398 0.2328140398 0.2328140398 5.618715890 -0.8101958833 0.2369079351 -2.505494188 - 1 0.2328140398 0.2328140398 0.2328140398 8.084762496 0.4953935630 0.4951607532 0.4957157753 - 1 0.2328140398 0.2328140398 0.2328140398 9.632570198 0.5573199218E-01 4.048604599 0.5762915272 - 1 0.2328140398 0.2328140398 0.2328140398 9.632630551 3.064653314 -0.9278733952 2.544031676 - 1 0.2328140398 0.2328140398 0.2328140398 12.74857057 4.406415105 4.406301370 4.407328454 - 2 -0.1746105299 0.1746105299 0.1746105299 -5.496478337 -0.5803811429 1.427678102 1.427834011 - 2 -0.1746105299 0.1746105299 0.1746105299 4.184252761 5.166580218 -5.671487239 -5.671468201 - 2 -0.1746105299 0.1746105299 0.1746105299 5.761410133 2.839761069 -0.2886805590 -0.2911834504 - 2 -0.1746105299 0.1746105299 0.1746105299 5.789685030 -1.665624837 -2.520122287 -2.516859730 - 2 -0.1746105299 0.1746105299 0.1746105299 8.623464020 1.567270315 -0.5615634695 -0.5620549715 - 2 -0.1746105299 0.1746105299 0.1746105299 9.373668484 1.244524198 3.008265772 3.067671441 - 2 -0.1746105299 0.1746105299 0.1746105299 9.391441221 -4.239042971 0.4240163723 0.3638126513 - 2 -0.1746105299 0.1746105299 0.1746105299 11.63221005 -5.621600320 5.470941906 5.471326335 - 3 0.000000000 2.048763551 0.000000000 -5.472898993 -0.5907834236 -2.190457323 -0.5908411849 - 3 0.000000000 2.048763551 0.000000000 4.959624395 -1.327012858 6.817289519 -1.327157257 - 3 0.000000000 2.048763551 0.000000000 5.427368103 -0.1515102408 4.336706192 -0.1536766202 - 3 0.000000000 2.048763551 0.000000000 5.472124052 2.576611393 3.732024571 2.578900999 - 3 0.000000000 2.048763551 0.000000000 8.208207332 -0.4144766054 3.563395512 -0.4154244684 - 3 0.000000000 2.048763551 0.000000000 9.834599754 0.3314012837 -5.556220752 0.3352793459 - 3 0.000000000 2.048763551 0.000000000 9.911861407 0.1538829010 -6.406280065 0.1513362647 - 3 0.000000000 2.048763551 0.000000000 10.59139175 -0.5777608842 -3.100627761 -0.5779339016 + 1 0.2328140398 0.2328140398 0.2328140398 -5.137728841 0.7721365899 0.7720555811 0.7719609989 + 1 0.2328140398 0.2328140398 0.2328140398 3.285660527 -5.642113906 -5.642244834 -5.642052232 + 1 0.2328140398 0.2328140398 0.2328140398 5.618684336 -1.241814689 -2.288495871 0.4521122243 + 1 0.2328140398 0.2328140398 0.2328140398 5.618715890 -0.8101958833 0.2369079351 -2.505494188 + 1 0.2328140398 0.2328140398 0.2328140398 8.084762496 0.4953935630 0.4951607532 0.4957157753 + 1 0.2328140398 0.2328140398 0.2328140398 9.632570198 0.5573199218E-01 4.048604599 0.5762915272 + 1 0.2328140398 0.2328140398 0.2328140398 9.632630551 3.064653314 -0.9278733952 2.544031676 + 1 0.2328140398 0.2328140398 0.2328140398 12.74857057 4.406415105 4.406301370 4.407328454 + 2 -0.1746105299 0.1746105299 0.1746105299 -5.496478337 -0.5803811429 1.427678102 1.427834011 + 2 -0.1746105299 0.1746105299 0.1746105299 4.184252761 5.166580218 -5.671487239 -5.671468201 + 2 -0.1746105299 0.1746105299 0.1746105299 5.761410133 2.839761069 -0.2886805590 -0.2911834504 + 2 -0.1746105299 0.1746105299 0.1746105299 5.789685030 -1.665624837 -2.520122287 -2.516859730 + 2 -0.1746105299 0.1746105299 0.1746105299 8.623464020 1.567270315 -0.5615634695 -0.5620549715 + 2 -0.1746105299 0.1746105299 0.1746105299 9.373668484 1.244524198 3.008265772 3.067671441 + 2 -0.1746105299 0.1746105299 0.1746105299 9.391441221 -4.239042971 0.4240163723 0.3638126513 + 2 -0.1746105299 0.1746105299 0.1746105299 11.63221005 -5.621600320 5.470941906 5.471326335 + 3 0.000000000 2.048763551 0.000000000 -5.472898993 -0.5907834236 -2.190457323 -0.5908411849 + 3 0.000000000 2.048763551 0.000000000 4.959624395 -1.327012858 6.817289519 -1.327157257 + 3 0.000000000 2.048763551 0.000000000 5.427368103 -0.1515102408 4.336706192 -0.1536766202 + 3 0.000000000 2.048763551 0.000000000 5.472124052 2.576611393 3.732024571 2.578900999 + 3 0.000000000 2.048763551 0.000000000 8.208207332 -0.4144766054 3.563395512 -0.4154244684 + 3 0.000000000 2.048763551 0.000000000 9.834599754 0.3314012837 -5.556220752 0.3352793459 + 3 0.000000000 2.048763551 0.000000000 9.911861407 0.1538829010 -6.406280065 0.1513362647 + 3 0.000000000 2.048763551 0.000000000 10.59139175 -0.5777608842 -3.100627761 -0.5779339016 diff --git a/test-suite/tests/testpostw90_si_geninterp/silicon.amn b/test-suite/tests/testpostw90_si_geninterp/silicon.amn index f6072d95b..449486666 100644 --- a/test-suite/tests/testpostw90_si_geninterp/silicon.amn +++ b/test-suite/tests/testpostw90_si_geninterp/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 -503.972348172530 2 1 1 892.950763763228 76.260721634836 3 1 1 -1.817901199005 199.674481480512 diff --git a/test-suite/tests/testpostw90_si_geninterp/silicon.eig b/test-suite/tests/testpostw90_si_geninterp/silicon.eig index 5f1459e2e..c3d6c88ee 100644 --- a/test-suite/tests/testpostw90_si_geninterp/silicon.eig +++ b/test-suite/tests/testpostw90_si_geninterp/silicon.eig @@ -1,768 +1,768 @@ - 1 1 -5.82184795595698 - 2 1 6.22851352806726 - 3 1 6.22851352806730 - 4 1 6.22851352806730 - 5 1 8.79933035559658 - 6 1 8.79933054461364 - 7 1 8.79933072556404 - 8 1 9.70555033956545 - 9 1 13.9976360773248 - 10 1 13.9976368312392 - 11 1 14.0125669847628 - 12 1 17.4551158815455 - 1 2 -5.00835175674957 - 2 2 2.27542882218500 - 3 2 5.45827284202603 - 4 2 5.45827284202610 - 5 2 8.27965683641076 - 6 2 9.74578558689111 - 7 2 9.74578563826205 - 8 2 13.1510839361805 - 9 2 13.4400892208538 - 10 2 13.4400909848465 - 11 2 15.1021143159274 - 12 2 17.9824078288854 - 1 3 -3.43097541339800 - 2 3 -0.829823208406647 - 3 3 5.01509582333461 - 4 3 5.01509582333463 - 5 3 7.79067033229976 - 6 3 9.56106050937395 - 7 3 9.56106089983952 - 8 3 13.8238211423743 - 9 3 16.7914351456189 - 10 3 16.7914412762764 - 11 3 17.5036730164544 - 12 3 17.6258989022800 - 1 4 -5.00835175674956 - 2 4 2.27542882218500 - 3 4 5.45827284202603 - 4 4 5.45827284202609 - 5 4 8.27965709796030 - 6 4 9.74578556862262 - 7 4 9.74578566761163 - 8 4 13.1510840662128 - 9 4 13.4400892540379 - 10 4 13.4400899787124 - 11 4 15.1021150925990 - 12 4 17.9823999764654 - 1 5 -5.00835175674958 - 2 5 2.27542882218502 - 3 5 5.45827284202599 - 4 5 5.45827284202606 - 5 5 8.27965696546126 - 6 5 9.74578558250224 - 7 5 9.74578561439551 - 8 5 13.1510841258942 - 9 5 13.4400900478124 - 10 5 13.4400908759419 - 11 5 15.1021145399330 - 12 5 17.9823944436615 - 1 6 -4.72244189801316 - 2 6 2.73996627981098 - 3 6 4.30453541765199 - 4 6 4.30453541765206 - 5 6 7.30773603219807 - 6 6 9.31799850973225 - 7 6 12.0159929891752 - 8 6 12.0159931899071 - 9 6 14.3183775129715 - 10 6 15.2145959294686 - 11 6 17.5532013300744 - 12 6 19.2295061574295 - 1 7 -3.05045169611992 - 2 7 -0.179754015032005 - 3 7 2.62414263207369 - 4 7 3.98562776588280 - 5 7 7.69294774604901 - 6 7 10.6429966043995 - 7 7 11.9998402110034 - 8 7 12.1684354226601 - 9 7 16.4170624959983 - 10 7 16.7865746356239 - 11 7 18.4374210435080 - 12 7 18.9069285628080 - 1 8 -3.73943087990982 - 2 8 0.740639425808402 - 3 8 2.38949937902047 - 4 8 4.88127893056906 - 5 8 8.66010493893309 - 6 8 11.0455018018482 - 7 8 11.3361307657665 - 8 8 12.3817607981486 - 9 8 12.6688436316767 - 10 8 15.8695319752367 - 11 8 18.7873842889674 - 12 8 19.4365842091636 - 1 9 -3.43097541339804 - 2 9 -0.829823208406633 - 3 9 5.01509582333462 - 4 9 5.01509582333465 - 5 9 7.79067000842105 - 6 9 9.56106052505992 - 7 9 9.56106080731625 - 8 9 13.8238212008359 - 9 9 16.7914202627925 - 10 9 16.7914222952381 - 11 9 17.5036719551924 - 12 9 17.6258967408136 - 1 10 -3.05045169611992 - 2 10 -0.179754015031995 - 3 10 2.62414263207368 - 4 10 3.98562776588279 - 5 10 7.69294777576086 - 6 10 10.6429967358059 - 7 10 11.9998402417384 - 8 10 12.1684353832631 - 9 10 16.4170629750601 - 10 10 16.7865748912428 - 11 10 18.4374165594951 - 12 10 18.9069223670913 - 1 11 -1.60998373235361 - 2 11 -1.60998368901575 - 3 11 3.32554562092928 - 4 11 3.32554562092933 - 5 11 6.85998568215995 - 6 11 6.85998780525920 - 7 11 16.3832745181727 - 8 11 16.3832754374594 - 9 11 17.1865705183116 - 10 11 17.1865707035746 - 11 11 18.8247942705432 - 12 11 18.8251414613105 - 1 12 -3.05045169611991 - 2 12 -0.179754015031952 - 3 12 2.62414263207365 - 4 12 3.98562776588283 - 5 12 7.69294787008566 - 6 12 10.6429966307836 - 7 12 11.9998402299411 - 8 12 12.1684354847114 - 9 12 16.4170624943141 - 10 12 16.7865749011470 - 11 12 18.4374163854626 - 12 12 18.9069224376762 - 1 13 -5.00835175674960 - 2 13 2.27542882218498 - 3 13 5.45827284202603 - 4 13 5.45827284202610 - 5 13 8.27965730110242 - 6 13 9.74578559495814 - 7 13 9.74578561243101 - 8 13 13.1510840172863 - 9 13 13.4400895138454 - 10 13 13.4400913739505 - 11 13 15.1021175903272 - 12 13 17.9823952096265 - 1 14 -3.73943087990984 - 2 14 0.740639425808351 - 3 14 2.38949937902049 - 4 14 4.88127893056905 - 5 14 8.66010486954983 - 6 14 11.0455022358402 - 7 14 11.3361307371576 - 8 14 12.3817608436448 - 9 14 12.6688444774452 - 10 14 15.8695319924779 - 11 14 18.7873764889742 - 12 14 19.4360779954775 - 1 15 -3.05045169611992 - 2 15 -0.179754015031988 - 3 15 2.62414263207369 - 4 15 3.98562776588281 - 5 15 7.69294778170168 - 6 15 10.6429966244522 - 7 15 11.9998402099873 - 8 15 12.1684354682397 - 9 15 16.4170624546280 - 10 15 16.7865748600423 - 11 15 18.4374169695971 - 12 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9.74578563277625 + 8 64 13.1510839535442 + 9 64 13.4400895849829 + 10 64 13.4400906994352 + 11 64 15.1021144733181 + 12 64 17.9823975464143 diff --git a/test-suite/tests/testpostw90_si_geninterp/silicon.win b/test-suite/tests/testpostw90_si_geninterp/silicon.win index aebc129e4..03345187d 100644 --- a/test-suite/tests/testpostw90_si_geninterp/silicon.win +++ b/test-suite/tests/testpostw90_si_geninterp/silicon.win @@ -1,8 +1,8 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 use_ws_distance = .false. ! "Old" interpolation method -search_shells=12 +search_shells=12 geninterp = true geninterp_alsofirstder = true @@ -14,23 +14,23 @@ dis_mix_ratio = 1.d0 dis_conv_tol = 1.0e-13 ! Large number of interations need to get reproducible values -! 300 seems a good compromise with speed. -num_iter = 300 +! 300 seems a good compromise with speed. +num_iter = 300 num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -46,70 +46,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 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0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 End Kpoints - - diff --git a/test-suite/tests/testpostw90_si_geninterp_wsdistance/Makefile b/test-suite/tests/testpostw90_si_geninterp_wsdistance/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testpostw90_si_geninterp_wsdistance/Makefile +++ b/test-suite/tests/testpostw90_si_geninterp_wsdistance/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testpostw90_si_geninterp_wsdistance/benchmark.out.default.inp=silicon.win b/test-suite/tests/testpostw90_si_geninterp_wsdistance/benchmark.out.default.inp=silicon.win index d5526e546..3ba45250a 100644 --- a/test-suite/tests/testpostw90_si_geninterp_wsdistance/benchmark.out.default.inp=silicon.win +++ b/test-suite/tests/testpostw90_si_geninterp_wsdistance/benchmark.out.default.inp=silicon.win @@ -1,27 +1,27 @@ -# Written on 23Jul2019 at 15:49:02 +# Written on 23Jul2019 at 15:49:02 # Input file comment: Sample points for testing implementation # Kpt_idx K_x (1/ang) K_y (1/ang) K_z (1/ang) Energy (eV) EnergyDer_x EnergyDer_y EnergyDer_z - 1 0.2328140398 0.2328140398 0.2328140398 -5.272577776 1.382834198 1.493671457 1.371264761 - 1 0.2328140398 0.2328140398 0.2328140398 3.073263624 -4.606923986 -5.157662724 -4.629160882 - 1 0.2328140398 0.2328140398 0.2328140398 5.572466017 -1.917651471 1.130601658 -1.530690018 - 1 0.2328140398 0.2328140398 0.2328140398 5.626226513 -0.2218214093E-01 -2.711611928 -0.4160051368 - 1 0.2328140398 0.2328140398 0.2328140398 8.494723979 -0.8643570571 -1.077689430 -0.9939424301 - 1 0.2328140398 0.2328140398 0.2328140398 9.638696946 0.1097018020 3.781046428 0.6793284761 - 1 0.2328140398 0.2328140398 0.2328140398 9.692678773 2.621665557 -1.090860529 2.201301337 - 1 0.2328140398 0.2328140398 0.2328140398 12.65838765 4.397119186 4.732921208 4.417798127 - 2 -0.1746105299 0.1746105299 0.1746105299 -5.503449521 -1.177792432 1.157605797 1.148646422 - 2 -0.1746105299 0.1746105299 0.1746105299 3.976539914 5.614526171 -5.383422342 -4.999999866 - 2 -0.1746105299 0.1746105299 0.1746105299 5.739600472 0.3948537147 -0.9195434220E-01 -2.785642191 - 2 -0.1746105299 0.1746105299 0.1746105299 5.819425198 1.788260186 -2.047225723 0.3783957172 - 2 -0.1746105299 0.1746105299 0.1746105299 8.667537742 1.051979686 -0.9146990856 -0.9726304936 - 2 -0.1746105299 0.1746105299 0.1746105299 9.348623592 -2.808595273 2.710830207 -0.4095255000 - 2 -0.1746105299 0.1746105299 0.1746105299 9.436820660 -0.6558638471 0.5214070912 3.662965792 - 2 -0.1746105299 0.1746105299 0.1746105299 11.77455530 -5.495881677 5.336506996 5.266868207 + 1 0.2328140398 0.2328140398 0.2328140398 -5.272577776 1.382834198 1.493671457 1.371264761 + 1 0.2328140398 0.2328140398 0.2328140398 3.073263624 -4.606923986 -5.157662724 -4.629160882 + 1 0.2328140398 0.2328140398 0.2328140398 5.572466017 -1.917651471 1.130601658 -1.530690018 + 1 0.2328140398 0.2328140398 0.2328140398 5.626226513 -0.2218214093E-01 -2.711611928 -0.4160051368 + 1 0.2328140398 0.2328140398 0.2328140398 8.494723979 -0.8643570571 -1.077689430 -0.9939424301 + 1 0.2328140398 0.2328140398 0.2328140398 9.638696946 0.1097018020 3.781046428 0.6793284761 + 1 0.2328140398 0.2328140398 0.2328140398 9.692678773 2.621665557 -1.090860529 2.201301337 + 1 0.2328140398 0.2328140398 0.2328140398 12.65838765 4.397119186 4.732921208 4.417798127 + 2 -0.1746105299 0.1746105299 0.1746105299 -5.503449521 -1.177792432 1.157605797 1.148646422 + 2 -0.1746105299 0.1746105299 0.1746105299 3.976539914 5.614526171 -5.383422342 -4.999999866 + 2 -0.1746105299 0.1746105299 0.1746105299 5.739600472 0.3948537147 -0.9195434220E-01 -2.785642191 + 2 -0.1746105299 0.1746105299 0.1746105299 5.819425198 1.788260186 -2.047225723 0.3783957172 + 2 -0.1746105299 0.1746105299 0.1746105299 8.667537742 1.051979686 -0.9146990856 -0.9726304936 + 2 -0.1746105299 0.1746105299 0.1746105299 9.348623592 -2.808595273 2.710830207 -0.4095255000 + 2 -0.1746105299 0.1746105299 0.1746105299 9.436820660 -0.6558638471 0.5214070912 3.662965792 + 2 -0.1746105299 0.1746105299 0.1746105299 11.77455530 -5.495881677 5.336506996 5.266868207 3 0.000000000 2.048763551 0.000000000 -5.542843651 -0.7984467539E-01 -1.899157533 -0.6223160730E-02 - 3 0.000000000 2.048763551 0.000000000 4.787320254 0.5469513298 6.885624088 0.7967707131 - 3 0.000000000 2.048763551 0.000000000 5.397122180 -0.2784702932E-01 4.134245353 -0.1664855065 - 3 0.000000000 2.048763551 0.000000000 5.426058194 0.3308485668E-01 4.140316160 -0.2445281452 - 3 0.000000000 2.048763551 0.000000000 8.202941941 -0.4419901744 3.517663857 -0.6467663777 - 3 0.000000000 2.048763551 0.000000000 9.891286377 0.1149952304 -6.119241243 0.1908577687 - 3 0.000000000 2.048763551 0.000000000 9.920427240 0.1806506386 -6.111198596 0.1661324056 + 3 0.000000000 2.048763551 0.000000000 4.787320254 0.5469513298 6.885624088 0.7967707131 + 3 0.000000000 2.048763551 0.000000000 5.397122180 -0.2784702932E-01 4.134245353 -0.1664855065 + 3 0.000000000 2.048763551 0.000000000 5.426058194 0.3308485668E-01 4.140316160 -0.2445281452 + 3 0.000000000 2.048763551 0.000000000 8.202941941 -0.4419901744 3.517663857 -0.6467663777 + 3 0.000000000 2.048763551 0.000000000 9.891286377 0.1149952304 -6.119241243 0.1908577687 + 3 0.000000000 2.048763551 0.000000000 9.920427240 0.1806506386 -6.111198596 0.1661324056 3 0.000000000 2.048763551 0.000000000 10.84996527 -0.3256486105 -3.352422193 -0.8927452043E-01 diff --git a/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.amn b/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.amn index f6072d95b..449486666 100644 --- a/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.amn +++ b/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 -503.972348172530 2 1 1 892.950763763228 76.260721634836 3 1 1 -1.817901199005 199.674481480512 diff --git a/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.eig b/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.eig index 5f1459e2e..c3d6c88ee 100644 --- a/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.eig +++ b/test-suite/tests/testpostw90_si_geninterp_wsdistance/silicon.eig @@ -1,768 +1,768 @@ - 1 1 -5.82184795595698 - 2 1 6.22851352806726 - 3 1 6.22851352806730 - 4 1 6.22851352806730 - 5 1 8.79933035559658 - 6 1 8.79933054461364 - 7 1 8.79933072556404 - 8 1 9.70555033956545 - 9 1 13.9976360773248 - 10 1 13.9976368312392 - 11 1 14.0125669847628 - 12 1 17.4551158815455 - 1 2 -5.00835175674957 - 2 2 2.27542882218500 - 3 2 5.45827284202603 - 4 2 5.45827284202610 - 5 2 8.27965683641076 - 6 2 9.74578558689111 - 7 2 9.74578563826205 - 8 2 13.1510839361805 - 9 2 13.4400892208538 - 10 2 13.4400909848465 - 11 2 15.1021143159274 - 12 2 17.9824078288854 - 1 3 -3.43097541339800 - 2 3 -0.829823208406647 - 3 3 5.01509582333461 - 4 3 5.01509582333463 - 5 3 7.79067033229976 - 6 3 9.56106050937395 - 7 3 9.56106089983952 - 8 3 13.8238211423743 - 9 3 16.7914351456189 - 10 3 16.7914412762764 - 11 3 17.5036730164544 - 12 3 17.6258989022800 - 1 4 -5.00835175674956 - 2 4 2.27542882218500 - 3 4 5.45827284202603 - 4 4 5.45827284202609 - 5 4 8.27965709796030 - 6 4 9.74578556862262 - 7 4 9.74578566761163 - 8 4 13.1510840662128 - 9 4 13.4400892540379 - 10 4 13.4400899787124 - 11 4 15.1021150925990 - 12 4 17.9823999764654 - 1 5 -5.00835175674958 - 2 5 2.27542882218502 - 3 5 5.45827284202599 - 4 5 5.45827284202606 - 5 5 8.27965696546126 - 6 5 9.74578558250224 - 7 5 9.74578561439551 - 8 5 13.1510841258942 - 9 5 13.4400900478124 - 10 5 13.4400908759419 - 11 5 15.1021145399330 - 12 5 17.9823944436615 - 1 6 -4.72244189801316 - 2 6 2.73996627981098 - 3 6 4.30453541765199 - 4 6 4.30453541765206 - 5 6 7.30773603219807 - 6 6 9.31799850973225 - 7 6 12.0159929891752 - 8 6 12.0159931899071 - 9 6 14.3183775129715 - 10 6 15.2145959294686 - 11 6 17.5532013300744 - 12 6 19.2295061574295 - 1 7 -3.05045169611992 - 2 7 -0.179754015032005 - 3 7 2.62414263207369 - 4 7 3.98562776588280 - 5 7 7.69294774604901 - 6 7 10.6429966043995 - 7 7 11.9998402110034 - 8 7 12.1684354226601 - 9 7 16.4170624959983 - 10 7 16.7865746356239 - 11 7 18.4374210435080 - 12 7 18.9069285628080 - 1 8 -3.73943087990982 - 2 8 0.740639425808402 - 3 8 2.38949937902047 - 4 8 4.88127893056906 - 5 8 8.66010493893309 - 6 8 11.0455018018482 - 7 8 11.3361307657665 - 8 8 12.3817607981486 - 9 8 12.6688436316767 - 10 8 15.8695319752367 - 11 8 18.7873842889674 - 12 8 19.4365842091636 - 1 9 -3.43097541339804 - 2 9 -0.829823208406633 - 3 9 5.01509582333462 - 4 9 5.01509582333465 - 5 9 7.79067000842105 - 6 9 9.56106052505992 - 7 9 9.56106080731625 - 8 9 13.8238212008359 - 9 9 16.7914202627925 - 10 9 16.7914222952381 - 11 9 17.5036719551924 - 12 9 17.6258967408136 - 1 10 -3.05045169611992 - 2 10 -0.179754015031995 - 3 10 2.62414263207368 - 4 10 3.98562776588279 - 5 10 7.69294777576086 - 6 10 10.6429967358059 - 7 10 11.9998402417384 - 8 10 12.1684353832631 - 9 10 16.4170629750601 - 10 10 16.7865748912428 - 11 10 18.4374165594951 - 12 10 18.9069223670913 - 1 11 -1.60998373235361 - 2 11 -1.60998368901575 - 3 11 3.32554562092928 - 4 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"New" interpolation method @@ -14,23 +14,23 @@ dis_mix_ratio = 1.d0 dis_conv_tol = 1.0e-13 ! Large number of interations need to get reproducible values -! 300 seems a good compromise with speed. -num_iter = 300 +! 300 seems a good compromise with speed. +num_iter = 300 num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -46,70 +46,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 End Kpoints - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/Makefile b/test-suite/tests/testpostw90_te_gyrotropic/Makefile index e8d011a2f..dac6b83d2 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/Makefile +++ b/test-suite/tests/testpostw90_te_gyrotropic/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.uH %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu .PHONY: all diff --git a/test-suite/tests/testpostw90_te_gyrotropic/Te.amn b/test-suite/tests/testpostw90_te_gyrotropic/Te.amn index 6190cdf94..ac7c11c67 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/Te.amn +++ b/test-suite/tests/testpostw90_te_gyrotropic/Te.amn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 9 1 1 1 0.000000000159 0.000000000637 2 1 1 -0.023641692525 0.137526920844 diff --git a/test-suite/tests/testpostw90_te_gyrotropic/Te.mmn b/test-suite/tests/testpostw90_te_gyrotropic/Te.mmn index e643d0e35..2121cf2ca 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/Te.mmn +++ b/test-suite/tests/testpostw90_te_gyrotropic/Te.mmn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 8 1 2 0 0 0 -0.320082329596 -0.561280946097 diff --git a/test-suite/tests/testpostw90_te_gyrotropic/Te.win b/test-suite/tests/testpostw90_te_gyrotropic/Te.win index e87543fc3..cd25ebc5c 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic/Te.win @@ -30,22 +30,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=12 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -59,20 +59,20 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 end kpoints diff --git a/test-suite/tests/testpostw90_te_gyrotropic/benchmark.out.default.inp=Te.win b/test-suite/tests/testpostw90_te_gyrotropic/benchmark.out.default.inp=Te.win index 6be8975ab..13fcfa499 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/benchmark.out.default.inp=Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic/benchmark.out.default.inp=Te.win @@ -1,5 +1,5 @@ #the C tensor -- Eq. B6 of TAS17 - # in units of [ Ampere/cm ] + # in units of [ Ampere/cm ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 0.361959E+01 0.326754E+01 0.447568E+01 -0.210217E+00 -0.393533E+00 0.324436E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -7,5 +7,3 @@ 0.600000E+01 0.000000E+00 0.107132E-06 0.442235E-06 0.227112E-04 -0.139424E-07 -0.868363E-07 0.656907E-06 0.000000E+00 0.000000E+00 0.000000E+00 0.800000E+01 0.000000E+00 0.143525E-01 0.361078E-01 0.420984E-02 0.201734E-01 0.468490E-05 0.573896E-05 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/input/Te.nscf b/test-suite/tests/testpostw90_te_gyrotropic/input/Te.nscf index 5fc9f549e..e86c71d90 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/input/Te.nscf +++ b/test-suite/tests/testpostw90_te_gyrotropic/input/Te.nscf @@ -27,17 +27,17 @@ ATOMIC_SPECIES Te 1.0 Te.pbe-n-nc.UPF ATOMIC_POSITIONS crystal -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 K_POINTS {crystal} 8 - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 diff --git a/test-suite/tests/testpostw90_te_gyrotropic/input/Te.pbe-n-nc.UPF b/test-suite/tests/testpostw90_te_gyrotropic/input/Te.pbe-n-nc.UPF index 4adf886af..eeaecf10a 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/input/Te.pbe-n-nc.UPF +++ b/test-suite/tests/testpostw90_te_gyrotropic/input/Te.pbe-n-nc.UPF @@ -13,7 +13,7 @@ L component and cutoff radius for Local Potential: 0 2.6000 Pseudopotential contains additional information for GIPAW reconstruction. - Valence configuration: + Valence configuration: nl pn l occ Rcut Rcut US E pseu 5P 2 1 4.00 2.600 2.600 -0.437545 5S 1 0 2.00 2.157 2.157 -1.110438 @@ -78,1891 +78,1891 @@ - 1.753619164527916E-005 1.775676978209658E-005 1.798012245031889E-005 1.820628454925488E-005 - 1.843529141719269E-005 1.866717883692133E-005 1.890198304132190E-005 1.913974071902906E-005 - 1.938048902016366E-005 1.962426556213759E-005 1.987110843553148E-005 2.012105621004651E-005 - 2.037414794053097E-005 2.063042317308263E-005 2.088992195122804E-005 2.115268482217920E-005 - 2.141875284316929E-005 2.168816758786793E-005 2.196097115287707E-005 2.223720616430880E-005 - 2.251691578444566E-005 2.280014371848486E-005 2.308693422136732E-005 2.337733210469259E-005 - 2.367138274372079E-005 2.396913208446249E-005 2.427062665085797E-005 2.457591355204662E-005 - 2.488504048972785E-005 2.519805576561462E-005 2.551500828898061E-005 2.583594758430244E-005 - 2.616092379899796E-005 2.648998771126187E-005 2.682319073799998E-005 2.716058494286311E-005 - 2.750222304438220E-005 2.784815842420568E-005 2.819844513544044E-005 2.855313791109782E-005 - 2.891229217264562E-005 2.927596403866792E-005 2.964421033363366E-005 3.001708859677562E-005 - 3.039465709108110E-005 3.077697481239547E-005 3.116410149864051E-005 3.155609763914858E-005 - 3.195302448411411E-005 3.235494405416425E-005 3.276191915004950E-005 3.317401336245659E-005 - 3.359129108194461E-005 3.401381750900617E-005 3.444165866425519E-005 3.487488139874260E-005 - 3.531355340440206E-005 3.575774322462694E-005 3.620752026498034E-005 3.666295480403993E-005 - 3.712411800437903E-005 3.759108192368591E-005 3.806391952602301E-005 3.854270469322767E-005 - 3.902751223645642E-005 3.951841790787421E-005 4.001549841249095E-005 4.051883142014681E-005 - 4.102849557764823E-005 4.154457052105682E-005 4.206713688813240E-005 4.259627633093302E-005 - 4.313207152857314E-005 4.367460620014244E-005 4.422396511778723E-005 4.478023411995604E-005 - 4.534350012481217E-005 4.591385114381487E-005 4.649137629547122E-005 4.707616581926121E-005 - 4.766831108973766E-005 4.826790463080382E-005 4.887504013017035E-005 4.948981245399423E-005 - 5.011231766170189E-005 5.074265302099849E-005 5.138091702306635E-005 5.202720939795436E-005 - 5.268163113016093E-005 5.334428447441324E-005 5.401527297164448E-005 5.469470146517246E-005 - 5.538267611708160E-005 5.607930442481092E-005 5.678469523795090E-005 5.749895877525116E-005 - 5.822220664184260E-005 5.895455184667583E-005 5.969610882017902E-005 6.044699343213808E-005 - 6.120732300980129E-005 6.197721635621205E-005 6.275679376877209E-005 6.354617705803812E-005 - 6.434548956675523E-005 6.515485618912907E-005 6.597440339034104E-005 6.680425922630872E-005 - 6.764455336369478E-005 6.849541710016788E-005 6.935698338491789E-005 7.022938683942968E-005 - 7.111276377851792E-005 7.200725223162654E-005 7.291299196439631E-005 7.383012450050314E-005 - 7.475879314377173E-005 7.569914300056699E-005 7.665132100246713E-005 7.761547592922228E-005 - 7.859175843200128E-005 7.958032105693148E-005 8.058131826893422E-005 8.159490647586039E-005 - 8.262124405292961E-005 8.366049136747632E-005 8.471281080400781E-005 8.577836678957696E-005 - 8.685732581947435E-005 8.794985648324371E-005 8.905612949102395E-005 9.017631770022329E-005 - 9.131059614252841E-005 9.245914205125366E-005 9.362213488903391E-005 9.479975637586638E-005 - 9.599219051750417E-005 9.719962363420796E-005 9.842224438985876E-005 9.966024382143702E-005 - 1.009138153688728E-004 1.021831549052707E-004 1.034684607675158E-004 1.047699337872640E-004 - 1.060877773223225E-004 1.074221972884250E-004 1.087734021914059E-004 1.101416031597805E-004 - 1.115270139777336E-004 1.129298511185241E-004 1.143503337783095E-004 1.157886839103954E-004 - 1.172451262599161E-004 1.187198883989521E-004 1.202132007620877E-004 1.217252966824182E-004 - 1.232564124280074E-004 1.248067872388055E-004 1.263766633640311E-004 1.279662861000226E-004 - 1.295759038285667E-004 1.312057680557082E-004 1.328561334510487E-004 1.345272578875388E-004 - 1.362194024817715E-004 1.379328316347827E-004 1.396678130733633E-004 1.414246178918930E-004 - 1.432035205946989E-004 1.450047991389475E-004 1.468287349780762E-004 1.486756131057706E-004 - 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2.315016073977150E-010 2.315798939110636E-010 2.315429135153821E-010 + 2.312332117276207E-010 2.311545826188951E-010 2.306767306457823E-010 2.309835777244207E-010 + 2.312207862897135E-010 2.308792016426990E-010 2.312025633796670E-010 2.310139185657166E-010 + 2.310266476209164E-010 2.303942018353535E-010 2.306606254419249E-010 2.304847753961381E-010 + 2.310198896040535E-010 2.308255301286485E-010 2.307679897960536E-010 2.309514393033104E-010 + 2.303647805975349E-010 2.307651470162628E-010 2.306475179911356E-010 2.307738217014257E-010 + 2.306347407817667E-010 2.301044289694300E-010 2.303762803550526E-010 2.309994007149731E-010 + 2.307229376960000E-010 2.306925093223113E-010 2.307942635412541E-010 2.307367945056543E-010 2.306261960807921E-010 diff --git a/test-suite/tests/testpostw90_te_gyrotropic/input/Te.scf b/test-suite/tests/testpostw90_te_gyrotropic/input/Te.scf index 33f0791ec..40ded3058 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/input/Te.scf +++ b/test-suite/tests/testpostw90_te_gyrotropic/input/Te.scf @@ -25,9 +25,9 @@ ATOMIC_SPECIES Te 1.0 Te.pbe-n-nc.UPF ATOMIC_POSITIONS crystal -Te 0.274036 0.274036 0.0000000000000000000000000000 -Te -0.274036 0.000000 0.3333333333333333333333333357 -Te -0.000000 -0.274036 0.6666666666666666666666666643 +Te 0.274036 0.274036 0.0000000000000000000000000000 +Te -0.274036 0.000000 0.3333333333333333333333333357 +Te -0.000000 -0.274036 0.6666666666666666666666666643 K_POINTS (automatic) diff --git a/test-suite/tests/testpostw90_te_gyrotropic/input/Te.win b/test-suite/tests/testpostw90_te_gyrotropic/input/Te.win index 4bb70a489..6a829a7b1 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/input/Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic/input/Te.win @@ -29,22 +29,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=12 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -58,20 +58,20 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 - end kpoints \ No newline at end of file + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 + end kpoints diff --git a/test-suite/tests/testpostw90_te_gyrotropic/input/run.sh b/test-suite/tests/testpostw90_te_gyrotropic/input/run.sh index f7447f6ad..1bb7ffb19 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/input/run.sh +++ b/test-suite/tests/testpostw90_te_gyrotropic/input/run.sh @@ -36,4 +36,3 @@ fi $wan90cmd Te $postw90cmd Te - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-C.dat b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-C.dat index 26198d2ac..21609ecf3 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-C.dat +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-C.dat @@ -1,5 +1,5 @@ #the C tensor -- Eq. B6 of TAS17 - # in units of [ Ampere/cm ] + # in units of [ Ampere/cm ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 0.361959E+01 0.326754E+01 0.447568E+01 -0.210217E+00 -0.393533E+00 0.324436E+00 0.000000E+00 0.000000E+00 0.277556E-16 @@ -7,5 +7,3 @@ 0.600000E+01 0.000000E+00 0.107132E-06 0.442237E-06 0.227113E-04 -0.139425E-07 -0.868366E-07 0.656910E-06 0.000000E+00 0.000000E+00 -0.413590E-23 0.800000E+01 0.000000E+00 0.143525E-01 0.361078E-01 0.420984E-02 0.201734E-01 0.468490E-05 0.573896E-05 0.256227E-18 0.000000E+00 0.346945E-17 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-D.dat b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-D.dat index ad4e25f91..660586fff 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-D.dat +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-D.dat @@ -1,5 +1,5 @@ #the D tensor -- Eq. 2 of TAS17 - # in units of [ dimensionless ] + # in units of [ dimensionless ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 0.472872E-02 0.462616E-02 -0.637559E-02 -0.547901E-02 0.432353E-02 -0.132634E-02 -0.539354E-02 -0.678181E-02 -0.253528E-02 @@ -7,5 +7,3 @@ 0.600000E+01 0.000000E+00 0.597863E-11 0.140720E-10 -0.586171E-09 0.148380E-10 0.988582E-09 0.718397E-09 -0.629573E-09 0.998868E-09 0.178978E-11 0.800000E+01 0.000000E+00 0.157662E-05 0.105472E-05 -0.245593E-09 0.168899E-05 -0.296721E-07 0.138330E-06 -0.372153E-06 0.643481E-07 -0.103276E-05 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-DOS.dat b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-DOS.dat index a51fef973..40174fe3b 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-DOS.dat +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-DOS.dat @@ -1,10 +1,8 @@ #density of states - # in units of [ eV^{-1}.Ang^{-3} ] - # EFERMI(eV) + # in units of [ eV^{-1}.Ang^{-3} ] + # EFERMI(eV) 0.200000E+01 0.277695E-03 0.400000E+01 0.000000E+00 0.600000E+01 0.209609E-09 0.800000E+01 0.103848E-05 0.100000E+02 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-K_orb.dat b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-K_orb.dat index fdfe1d347..342a28902 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-K_orb.dat +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-K_orb.dat @@ -1,5 +1,5 @@ #orbital part of the K tensor -- Eq. 3 of TAS17 - # in units of [ Ampere ] + # in units of [ Ampere ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 -0.825795E-07 0.507721E-07 0.774538E-07 -0.569499E-07 0.135849E-07 -0.992074E-08 0.142193E-07 0.346068E-07 -0.279798E-07 @@ -7,5 +7,3 @@ 0.600000E+01 0.000000E+00 -0.358924E-15 -0.201570E-14 -0.660090E-13 -0.265661E-14 -0.194041E-12 -0.155012E-13 0.327072E-13 -0.189574E-12 0.352238E-14 0.800000E+01 0.000000E+00 0.726648E-09 0.717585E-09 -0.105418E-12 0.872267E-09 -0.396793E-10 -0.281352E-10 -0.580470E-10 0.809577E-11 -0.438466E-09 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-NOA_orb.dat b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-NOA_orb.dat index e3436ac70..72abe6455 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-NOA_orb.dat +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-NOA_orb.dat @@ -1,26 +1,24 @@ #the tensor $gamma_{abc}^{orb}$ (Eq. C10 of TAS17) - # in units of [ Ang ] + # in units of [ Ang ] # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.200000E+01 0.000000E+00 -0.443835E+02 -0.465271E+02 -0.475833E+02 0.192913E+01 0.328298E+00 0.437347E+01 0.188904E+01 -0.276598E+01 0.975967E+00 0.400000E+01 0.000000E+00 0.568795E-02 -0.581005E-02 0.907444E-04 0.392537E-02 0.432400E-03 -0.789907E-02 -0.689756E-03 -0.185144E-02 0.553287E-02 0.600000E+01 0.000000E+00 0.322154E-01 -0.668124E-02 0.169344E-01 0.412419E-02 -0.194895E-01 -0.237520E-01 -0.175475E-01 0.705928E-02 0.509391E-02 0.800000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.200000E+01 0.500000E-01 -0.231535E+02 -0.248962E+02 -0.218537E+02 0.106466E+01 0.171575E+01 0.168475E-01 0.474054E+00 -0.164252E+01 0.106320E+01 0.400000E+01 0.500000E-01 0.569058E-02 -0.581282E-02 0.907556E-04 0.392757E-02 0.432347E-03 -0.790370E-02 -0.689978E-03 -0.185288E-02 0.553513E-02 0.600000E+01 0.500000E-01 0.322870E-01 -0.668966E-02 0.169677E-01 0.412218E-02 -0.195644E-01 -0.237985E-01 -0.175959E-01 0.708557E-02 0.509566E-02 0.800000E+01 0.500000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+02 0.500000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - + + # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.200000E+01 0.100000E+00 -0.272923E+00 -0.183392E+01 0.491072E+00 0.392145E+00 0.337028E+00 -0.125622E+01 -0.417205E+00 0.253162E-01 0.773810E+00 0.400000E+01 0.100000E+00 0.569849E-02 -0.582118E-02 0.907889E-04 0.393419E-02 0.432189E-03 -0.791763E-02 -0.690643E-03 -0.185720E-02 0.554192E-02 0.600000E+01 0.100000E+00 0.325042E-01 -0.671499E-02 0.170685E-01 0.411603E-02 -0.197918E-01 -0.239391E-01 -0.177422E-01 0.716514E-02 0.510094E-02 0.800000E+01 0.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+02 0.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-tildeD.dat b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-tildeD.dat index f3332b486..90b5f61e5 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-tildeD.dat +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te-gyrotropic-tildeD.dat @@ -1,5 +1,5 @@ #the tildeD tensor -- Eq. 12 of TAS17 - # in units of [ dimensionless ] + # in units of [ dimensionless ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 0.349531E-03 -0.729527E-04 -0.428727E-03 -0.253368E-03 0.201607E-03 -0.393380E-03 0.219508E-04 -0.411898E-03 -0.453761E-04 @@ -7,8 +7,8 @@ 0.600000E+01 0.000000E+00 0.651606E-11 0.137777E-10 -0.577020E-09 0.155859E-10 0.106037E-08 0.628854E-09 -0.538692E-09 0.107076E-08 -0.436224E-11 0.800000E+01 0.000000E+00 0.724695E-06 0.264341E-06 -0.260016E-09 0.711209E-06 -0.323457E-07 0.144752E-06 -0.375506E-06 0.637604E-07 -0.512257E-06 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.500000E-01 0.204269E-03 -0.230084E-03 -0.224321E-03 -0.883637E-04 0.449495E-04 -0.370427E-03 0.214565E-03 -0.204659E-03 0.273976E-04 @@ -16,8 +16,8 @@ 0.600000E+01 0.500000E-01 0.647831E-11 0.137175E-10 -0.577266E-09 0.156130E-10 0.106362E-08 0.629900E-09 -0.539524E-09 0.107404E-08 -0.437157E-11 0.800000E+01 0.500000E-01 0.726339E-06 0.266635E-06 -0.260678E-09 0.713401E-06 -0.329602E-07 0.145056E-06 -0.378606E-06 0.643239E-07 -0.512907E-06 0.100000E+02 0.500000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - + + # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.100000E+00 0.550026E-04 -0.390190E-03 0.103717E-04 0.915004E-04 -0.175693E-03 -0.392532E-03 0.478938E-03 -0.396026E-05 0.931433E-04 @@ -25,5 +25,3 @@ 0.600000E+01 0.100000E+00 0.636271E-11 0.135324E-10 -0.577992E-09 0.156937E-10 0.107349E-08 0.633060E-09 -0.542038E-09 0.108395E-08 -0.439873E-11 0.800000E+01 0.100000E+00 0.731360E-06 0.273631E-06 -0.262731E-09 0.720090E-06 -0.348797E-07 0.145959E-06 -0.388178E-06 0.660716E-07 -0.514892E-06 0.100000E+02 0.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.out.nscf b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.out.nscf index d198ac522..ef0d1e004 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.out.nscf +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.out.nscf @@ -1,11 +1,11 @@ - Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 3Jan2018 at 14:37:24 + Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 3Jan2018 at 14:37:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote @@ -22,17 +22,17 @@ Atomic positions and unit cell read from directory: ./Te.save/ - + Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used - + G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 199 199 85 2981 2981 723 - + bravais-lattice index = 4 @@ -50,14 +50,14 @@ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.000000 0.000000 0.000000 ) - a(2) = ( -0.500000 0.866025 0.000000 ) - a(3) = ( 0.000000 0.000000 1.336800 ) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( -0.500000 0.866025 0.000000 ) + a(3) = ( 0.000000 0.000000 1.336800 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.000000 0.577350 0.000000 ) - b(2) = ( 0.000000 1.154701 0.000000 ) - b(3) = ( 0.000000 0.000000 0.748055 ) + b(1) = ( 1.000000 0.577350 0.000000 ) + b(2) = ( 0.000000 1.154701 0.000000 ) + b(3) = ( 0.000000 0.000000 0.748055 ) PseudoPot. # 1 for Te read from file: @@ -65,7 +65,7 @@ MD5 check sum: 2f4834189a22ccc7f0b39c4d5b713b52 Pseudo is Norm-conserving + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.2.0 - Using radial grid of 1245 points, 2 beta functions with: + Using radial grid of 1245 points, 2 beta functions with: l(1) = 1 l(2) = 2 @@ -77,7 +77,7 @@ s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -88,17 +88,17 @@ ( 0.0000000 0.0000000 1.0000000 ) - point group C_1 (1) + point group C_1 (1) there are 1 classes the character table: - E + E A 1.00 the symmetry operations in each class and the name of the first element: E 1 - identity + identity Cartesian axes @@ -208,7 +208,7 @@ A 1.00 -7.4999 -4.2629 -4.2629 3.0455 3.3373 3.3373 4.3809 4.3809 5.1402 7.0159 7.0159 7.6235 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000 0.0000 0.0000 @@ -217,7 +217,7 @@ A 1.00 -6.6253 -6.6253 -2.2615 2.1711 3.4001 3.4001 4.8005 5.0798 5.0798 6.3998 6.3998 6.4301 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0001 0.0125 0.0125 0.0080 @@ -226,7 +226,7 @@ A 1.00 -6.3981 -5.0499 -4.0511 1.2663 1.6645 2.4368 2.5038 5.1155 5.2823 6.7755 6.7967 8.9831 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0025 0.0000 0.0000 0.0000 @@ -235,7 +235,7 @@ A 1.00 -5.9900 -5.5792 -4.0513 0.4007 2.4330 2.4416 3.5618 3.8757 5.8246 6.6851 7.9887 8.5764 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.0001 0.0000 0.0000 @@ -244,7 +244,7 @@ A 1.00 -6.3981 -5.0499 -4.0511 1.2663 1.6645 2.4368 2.5038 5.1155 5.2823 6.7755 6.7967 8.9831 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0025 0.0000 0.0000 0.0000 @@ -253,7 +253,7 @@ A 1.00 -5.9900 -5.5792 -4.0513 0.4007 2.4330 2.4416 3.5618 3.8757 5.8246 6.6851 7.9887 8.5764 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.0001 0.0000 0.0000 @@ -262,7 +262,7 @@ A 1.00 -6.3981 -5.0499 -4.0511 1.2663 1.6645 2.4368 2.5038 5.1155 5.2823 6.7755 6.7967 8.9831 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0025 0.0000 0.0000 0.0000 @@ -271,14 +271,14 @@ A 1.00 -5.9900 -5.5792 -4.0513 0.4007 2.4330 2.4416 3.5618 3.8757 5.8246 6.6851 7.9887 8.5764 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.0001 0.0000 0.0000 the Fermi energy is 6.0656 ev Writing output data file Te.save - + init_run : 0.04s CPU 0.05s WALL ( 1 calls) electrons : 0.47s CPU 0.52s WALL ( 1 calls) @@ -316,15 +316,15 @@ A 1.00 fft : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.30s CPU 0.33s WALL ( 5956 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) - + Parallel routines fft_scatt_xy : 0.08s CPU 0.05s WALL ( 5968 calls) fft_scatt_yz : 0.02s CPU 0.03s WALL ( 5968 calls) - + PWSCF : 0.67s CPU 1.56s WALL - - This run was terminated on: 14:37:26 3Jan2018 + + This run was terminated on: 14:37:26 3Jan2018 =------------------------------------------------------------------------------= JOB DONE. diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.out.scf b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.out.scf index 2aea4e277..841c4ca75 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.out.scf +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.out.scf @@ -1,11 +1,11 @@ - Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 3Jan2018 at 14:37:23 + Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 3Jan2018 at 14:37:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote @@ -23,12 +23,12 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used - + G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 199 199 61 2981 2981 577 - + bravais-lattice index = 4 @@ -49,14 +49,14 @@ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.000000 0.000000 0.000000 ) - a(2) = ( -0.500000 0.866025 0.000000 ) - a(3) = ( 0.000000 0.000000 1.336800 ) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( -0.500000 0.866025 0.000000 ) + a(3) = ( 0.000000 0.000000 1.336800 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.000000 0.577350 0.000000 ) - b(2) = ( 0.000000 1.154701 0.000000 ) - b(3) = ( 0.000000 0.000000 0.748055 ) + b(1) = ( 1.000000 0.577350 0.000000 ) + b(2) = ( 0.000000 1.154701 0.000000 ) + b(3) = ( 0.000000 0.000000 0.748055 ) PseudoPot. # 1 for Te read from file: @@ -64,7 +64,7 @@ MD5 check sum: 2f4834189a22ccc7f0b39c4d5b713b52 Pseudo is Norm-conserving + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.2.0 - Using radial grid of 1245 points, 2 beta functions with: + Using radial grid of 1245 points, 2 beta functions with: l(1) = 1 l(2) = 2 @@ -76,7 +76,7 @@ s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -87,7 +87,7 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [1,0,0] + isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) @@ -98,7 +98,7 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4456000 ) - isym = 3 120 deg rotation - cryst. axis [0,0,1] + isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) @@ -109,7 +109,7 @@ ( 0.0000000 0.0000000 1.0000000 ) ( -0.4456000 ) - isym = 4 120 deg rotation - cryst. axis [0,0,-1] + isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) @@ -120,7 +120,7 @@ ( 0.0000000 0.0000000 1.0000000 ) ( 0.4456000 ) - isym = 5 180 deg rotation - cryst. axis [0,1,0] + isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) @@ -131,7 +131,7 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4456000 ) - isym = 6 180 deg rotation - cryst. axis [1,1,0] + isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) @@ -142,11 +142,11 @@ ( 0.0000000 0.0000000 -1.0000000 ) - point group D_3 (32) + point group D_3 (32) there are 3 classes the character table: - E 2C3 3C2' + E 2C3 3C2' A_1 1.00 1.00 1.00 A_2 1.00 1.00 -1.00 E 2.00 -1.00 0.00 @@ -154,11 +154,11 @@ E 2.00 -1.00 0.00 the symmetry operations in each class and the name of the first element: E 1 - identity + identity 2C3 3 4 - 120 deg rotation - cryst. axis [0,0,1] + 120 deg rotation - cryst. axis [0,0,1] 3C2' 2 5 6 - 180 deg rotation - cart. axis [1,0,0] + 180 deg rotation - cart. axis [1,0,0] Cartesian axes @@ -309,7 +309,7 @@ E 2.00 -1.00 0.00 -7.4999 -4.2629 -4.2629 3.0455 3.3373 3.3373 4.3809 4.3809 5.1402 7.0159 7.0159 7.6235 11.1411 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000 0.0000 0.0000 0.0000 @@ -318,7 +318,7 @@ E 2.00 -1.00 0.00 -6.6253 -6.6253 -2.2615 2.1711 3.4001 3.4001 4.8005 5.0798 5.0798 6.3998 6.3998 6.4301 10.1268 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0001 0.0125 0.0125 0.0080 0.0000 @@ -327,7 +327,7 @@ E 2.00 -1.00 0.00 -6.3981 -5.0499 -4.0511 1.2663 1.6645 2.4368 2.5038 5.1155 5.2823 6.7755 6.7967 8.9831 9.6868 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0025 0.0000 0.0000 0.0000 0.0000 @@ -336,7 +336,7 @@ E 2.00 -1.00 0.00 -5.9900 -5.5792 -4.0513 0.4007 2.4330 2.4416 3.5618 3.8757 5.8246 6.6851 7.9887 8.5764 10.6556 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.0001 0.0000 0.0000 0.0000 @@ -357,7 +357,7 @@ E 2.00 -1.00 0.00 convergence has been achieved in 7 iterations Writing output data file Te.save - + init_run : 0.08s CPU 0.08s WALL ( 1 calls) electrons : 0.35s CPU 0.41s WALL ( 1 calls) @@ -396,15 +396,15 @@ E 2.00 -1.00 0.00 calbec : 0.02s CPU 0.03s WALL ( 2972 calls) fft : 0.02s CPU 0.01s WALL ( 90 calls) fftw : 0.23s CPU 0.22s WALL ( 4088 calls) - + Parallel routines fft_scatt_xy : 0.04s CPU 0.04s WALL ( 4178 calls) fft_scatt_yz : 0.04s CPU 0.02s WALL ( 4178 calls) - + PWSCF : 0.55s CPU 1.11s WALL - - This run was terminated on: 14:37:24 3Jan2018 + + This run was terminated on: 14:37:24 3Jan2018 =------------------------------------------------------------------------------= JOB DONE. diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.wpout b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.wpout index 24d44f8ab..c41915f4b 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.wpout +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te.wpout @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -92,32 +92,32 @@ +---------------------------------------------------+ | Execution started on 3Jan2018 at 14:37:31 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) - + ------ SYSTEM ------ - + Lattice Vectors (Ang) a_1 4.457000 0.000000 0.000000 a_2 -2.228500 3.859875 0.000000 a_3 0.000000 0.000000 5.958118 - + Unit Cell Volume: 102.50026 (Ang^3) - + Reciprocal-Space Vectors (Ang^-1) b_1 1.409734 0.813910 0.000000 b_2 0.000000 1.627821 0.000000 b_3 0.000000 0.000000 1.054559 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -125,8 +125,8 @@ | Te 2 -0.27404 0.00000 0.33333 | -1.22138 0.00000 1.98604 | | Te 3 0.00000 -0.27404 0.66667 | 0.61069 -1.05774 3.97208 | *----------------------------------------------------------------------------* - - + + *-------------------------------- POSTW90 -----------------------------------* | Number of Wannier Functions : 9 | | Number of electrons per state : 2 | @@ -220,7 +220,7 @@ | 3 0.704867 0.406955 0.000000 | | 4 0.704867 -0.406955 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.008 (sec) Reading restart information from file Te.chk : written on 3Jan2018 at 14:37:30 ... done @@ -238,33 +238,33 @@ Properties calculated in module g y r o t r o p i c ------------------------------------------ - * D-tensor --- Eq.2 of TAS17 + * D-tensor --- Eq.2 of TAS17 + + * density of states - * density of states + * K-tensor --- Eq.3 of TAS17 + * excluding spin component - * K-tensor --- Eq.3 of TAS17 - * excluding spin component + * Dw-tensor --- Eq.12 of TAS17 - * Dw-tensor --- Eq.12 of TAS17 + * C-tensor --- Eq.B6 of TAS17 - * C-tensor --- Eq.B6 of TAS17 + * gamma-tensor of NOA --- Eq.C12 of TAS17 + * excluding spin component - * gamma-tensor of NOA --- Eq.C12 of TAS17 - * excluding spin component - Interpolation grid: 5 5 5 - * Te-gyrotropic-K_orb.dat + * Te-gyrotropic-K_orb.dat - * Te-gyrotropic-D.dat + * Te-gyrotropic-D.dat - * Te-gyrotropic-tildeD.dat + * Te-gyrotropic-tildeD.dat - * Te-gyrotropic-C.dat + * Te-gyrotropic-C.dat - * Te-gyrotropic-NOA_orb.dat + * Te-gyrotropic-NOA_orb.dat - * Te-gyrotropic-DOS.dat + * Te-gyrotropic-DOS.dat Total Execution Time 0.152 (sec) @@ -275,6 +275,6 @@ |---------------------------------------------------------------------------| |kmesh: get : 1 0.008| *---------------------------------------------------------------------------* - + All done: postw90 exiting diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te_band.dat b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te_band.dat index d5ee5fe24..c5d5d1060 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/Te_band.dat +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/Te_band.dat @@ -2494,7 +2494,7 @@ 0.65741672E+01 0.17830069E+01 0.65768071E+01 0.17830332E+01 0.65794435E+01 0.17824324E+01 - + 0.00000000E+00 0.34001281E+01 0.26363970E-02 0.34001168E+01 0.52727940E-02 0.34000830E+01 @@ -4991,7 +4991,7 @@ 0.65741672E+01 0.17893885E+01 0.65768071E+01 0.17895902E+01 0.65794435E+01 0.17902862E+01 - + 0.00000000E+00 0.34001281E+01 0.26363970E-02 0.34002501E+01 0.52727940E-02 0.34006160E+01 @@ -7488,7 +7488,7 @@ 0.65741672E+01 0.31807962E+01 0.65768071E+01 0.31814526E+01 0.65794435E+01 0.31818068E+01 - + 0.00000000E+00 0.48004596E+01 0.26363970E-02 0.48004606E+01 0.52727940E-02 0.48004636E+01 @@ -9985,7 +9985,7 @@ 0.65741672E+01 0.34287905E+01 0.65768071E+01 0.34290134E+01 0.65794435E+01 0.34277501E+01 - + 0.00000000E+00 0.50798198E+01 0.26363970E-02 0.50797860E+01 0.52727940E-02 0.50796846E+01 @@ -12482,7 +12482,7 @@ 0.65741672E+01 0.34507033E+01 0.65768071E+01 0.34498986E+01 0.65794435E+01 0.34508403E+01 - + 0.00000000E+00 0.50798198E+01 0.26363970E-02 0.50798592E+01 0.52727940E-02 0.50799775E+01 @@ -14979,7 +14979,7 @@ 0.65741672E+01 0.39586987E+01 0.65768071E+01 0.39582040E+01 0.65794435E+01 0.39580620E+01 - + 0.00000000E+00 0.63998400E+01 0.26363970E-02 0.63997224E+01 0.52727940E-02 0.63993656E+01 @@ -17476,7 +17476,7 @@ 0.65741672E+01 0.74481189E+01 0.65768071E+01 0.74531770E+01 0.65794435E+01 0.74580732E+01 - + 0.00000000E+00 0.63998400E+01 0.26363970E-02 0.63998819E+01 0.52727940E-02 0.64000076E+01 @@ -19973,7 +19973,7 @@ 0.65741672E+01 0.75700818E+01 0.65768071E+01 0.75613187E+01 0.65794435E+01 0.75519789E+01 - + 0.00000000E+00 0.64301278E+01 0.26363970E-02 0.64300727E+01 0.52727940E-02 0.64299116E+01 @@ -22470,4 +22470,3 @@ 0.65741672E+01 0.76585619E+01 0.65768071E+01 0.76622869E+01 0.65794435E+01 0.76666867E+01 - diff --git a/test-suite/tests/testpostw90_te_gyrotropic/reference/pw2wan.out b/test-suite/tests/testpostw90_te_gyrotropic/reference/pw2wan.out index 8d87423f0..5db9ab6a0 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic/reference/pw2wan.out +++ b/test-suite/tests/testpostw90_te_gyrotropic/reference/pw2wan.out @@ -1,18 +1,18 @@ - Program PW2WANNIER v.6.2 (svn rev. 13949:13950) starts on 3Jan2018 at 14:37:26 + Program PW2WANNIER v.6.2 (svn rev. 13949:13950) starts on 3Jan2018 at 14:37:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes - + Reading nscf_save data Reading data from directory: @@ -23,31 +23,31 @@ Any further DFT definition will be discarded Please, verify this is what you really want - + G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 199 199 85 2981 2981 723 - + Check: negative/imaginary core charge= -0.000277 0.000000 - + Spin CASE ( default = unpolarized ) - - Wannier mode is: standalone - + + Wannier mode is: standalone + ----------------- - *** Reading nnkp + *** Reading nnkp ----------------- - + Checking info from wannier.nnkp file - + - Real lattice is ok - Reciprocal lattice is ok - K-points are ok - Number of wannier functions is ok ( 9) - - All guiding functions are given - + - All guiding functions are given + Projections: 0.137020 0.237326 0.000000 1 1 1 1.000000 0.137020 0.237326 0.000000 1 2 1 1.000000 @@ -58,41 +58,41 @@ 0.137020 -0.237326 0.891204 1 1 1 1.000000 0.137020 -0.237326 0.891204 1 2 1 1.000000 0.137020 -0.237326 0.891204 1 3 1 1.000000 - - Reading data about k-point neighbours - - All neighbours are found - - Opening pp-files - - + + Reading data about k-point neighbours + + All neighbours are found + + Opening pp-files + + --------------- - *** Compute A + *** Compute A --------------- - + AMN: iknum = 8 1 2 3 4 5 6 7 8 AMN calculated - + --------------- - *** Compute M + *** Compute M --------------- - + MMN: iknum = 8 1 2 3 4 5 6 7 8 MMN calculated - + ---------------- - *** Compute Orb + *** Compute Orb ---------------- - - + + ----------------- - *** Compute uHu + *** Compute uHu ----------------- - + iknum = 8 1 2 @@ -102,37 +102,36 @@ 6 7 8 - + uHu calculated - + ---------------- - *** Write bands + *** Write bands ---------------- - - + + ----------------------------- - *** Plot info is not printed + *** Plot info is not printed ----------------------------- - + ----------------------------- - *** Parity info is not printed + *** Parity info is not printed ----------------------------- - + ------------ - *** Stop pp + *** Stop pp ------------ - - + + init_pw2wan : 0.17s CPU 0.30s WALL ( 1 calls) compute_amn : 1.78s CPU 2.07s WALL ( 1 calls) compute_mmn : 0.12s CPU 0.18s WALL ( 1 calls) - + PW2WANNIER : 1.95s CPU 2.40s WALL - - This run was terminated on: 14:37:29 3Jan2018 + + This run was terminated on: 14:37:29 3Jan2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= - diff --git a/test-suite/tests/testpostw90_te_gyrotropic_C/Makefile b/test-suite/tests/testpostw90_te_gyrotropic_C/Makefile index e8d011a2f..dac6b83d2 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_C/Makefile +++ b/test-suite/tests/testpostw90_te_gyrotropic_C/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.uH %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu .PHONY: all diff --git a/test-suite/tests/testpostw90_te_gyrotropic_C/Te.amn b/test-suite/tests/testpostw90_te_gyrotropic_C/Te.amn index 6190cdf94..ac7c11c67 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_C/Te.amn +++ b/test-suite/tests/testpostw90_te_gyrotropic_C/Te.amn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 9 1 1 1 0.000000000159 0.000000000637 2 1 1 -0.023641692525 0.137526920844 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_C/Te.mmn b/test-suite/tests/testpostw90_te_gyrotropic_C/Te.mmn index e643d0e35..2121cf2ca 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_C/Te.mmn +++ b/test-suite/tests/testpostw90_te_gyrotropic_C/Te.mmn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 8 1 2 0 0 0 -0.320082329596 -0.561280946097 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_C/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_C/Te.win index d5c245613..1ee341bca 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_C/Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_C/Te.win @@ -30,22 +30,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=12 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -59,20 +59,20 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 end kpoints diff --git a/test-suite/tests/testpostw90_te_gyrotropic_C/benchmark.out.default.inp=Te.win b/test-suite/tests/testpostw90_te_gyrotropic_C/benchmark.out.default.inp=Te.win index 6be8975ab..13fcfa499 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_C/benchmark.out.default.inp=Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_C/benchmark.out.default.inp=Te.win @@ -1,5 +1,5 @@ #the C tensor -- Eq. B6 of TAS17 - # in units of [ Ampere/cm ] + # in units of [ Ampere/cm ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 0.361959E+01 0.326754E+01 0.447568E+01 -0.210217E+00 -0.393533E+00 0.324436E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -7,5 +7,3 @@ 0.600000E+01 0.000000E+00 0.107132E-06 0.442235E-06 0.227112E-04 -0.139424E-07 -0.868363E-07 0.656907E-06 0.000000E+00 0.000000E+00 0.000000E+00 0.800000E+01 0.000000E+00 0.143525E-01 0.361078E-01 0.420984E-02 0.201734E-01 0.468490E-05 0.573896E-05 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic_D0/Makefile b/test-suite/tests/testpostw90_te_gyrotropic_D0/Makefile index e8d011a2f..dac6b83d2 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_D0/Makefile +++ b/test-suite/tests/testpostw90_te_gyrotropic_D0/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.uH %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu .PHONY: all diff --git a/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.amn b/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.amn index 6190cdf94..ac7c11c67 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.amn +++ b/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.amn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 9 1 1 1 0.000000000159 0.000000000637 2 1 1 -0.023641692525 0.137526920844 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.mmn b/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.mmn index e643d0e35..2121cf2ca 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.mmn +++ b/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.mmn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 8 1 2 0 0 0 -0.320082329596 -0.561280946097 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.win index 68f697a6b..be614d99b 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_D0/Te.win @@ -30,22 +30,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=12 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -59,20 +59,20 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 end kpoints diff --git a/test-suite/tests/testpostw90_te_gyrotropic_D0/benchmark.out.default.inp=Te.win b/test-suite/tests/testpostw90_te_gyrotropic_D0/benchmark.out.default.inp=Te.win index c881e9aaf..c68f168be 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_D0/benchmark.out.default.inp=Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_D0/benchmark.out.default.inp=Te.win @@ -1,5 +1,5 @@ #the D tensor -- Eq. 2 of TAS17 - # in units of [ dimensionless ] + # in units of [ dimensionless ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 0.472879E-02 0.462620E-02 -0.637568E-02 -0.547908E-02 0.432360E-02 -0.132636E-02 -0.539361E-02 -0.678192E-02 -0.253531E-02 @@ -7,5 +7,3 @@ 0.600000E+01 0.000000E+00 0.597863E-11 0.140720E-10 -0.586163E-09 0.148378E-10 0.988578E-09 0.718394E-09 -0.629571E-09 0.998864E-09 0.178978E-11 0.800000E+01 0.000000E+00 0.157662E-05 0.105472E-05 -0.245592E-09 0.168899E-05 -0.296714E-07 0.138330E-06 -0.372152E-06 0.643478E-07 -0.103276E-05 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Makefile b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Makefile index e8d011a2f..dac6b83d2 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Makefile +++ b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.uH %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu .PHONY: all diff --git a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.amn b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.amn index 6190cdf94..ac7c11c67 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.amn +++ b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.amn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 9 1 1 1 0.000000000159 0.000000000637 2 1 1 -0.023641692525 0.137526920844 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.mmn b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.mmn index e643d0e35..2121cf2ca 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.mmn +++ b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.mmn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 8 1 2 0 0 0 -0.320082329596 -0.561280946097 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.win index 128e58f39..2ce976222 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_Dw/Te.win @@ -30,22 +30,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=12 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -59,20 +59,20 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 end kpoints diff --git a/test-suite/tests/testpostw90_te_gyrotropic_Dw/benchmark.out.default.inp=Te.win b/test-suite/tests/testpostw90_te_gyrotropic_Dw/benchmark.out.default.inp=Te.win index 4171c518c..e6742bed7 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_Dw/benchmark.out.default.inp=Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_Dw/benchmark.out.default.inp=Te.win @@ -1,5 +1,5 @@ #the tildeD tensor -- Eq. 12 of TAS17 - # in units of [ dimensionless ] + # in units of [ dimensionless ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 0.349534E-03 -0.729520E-04 -0.428730E-03 -0.253369E-03 0.201610E-03 -0.393380E-03 0.219483E-04 -0.411901E-03 -0.453776E-04 @@ -25,5 +25,3 @@ 0.600000E+01 0.100000E+00 0.636271E-11 0.135324E-10 -0.577984E-09 0.156936E-10 0.107348E-08 0.633058E-09 -0.542036E-09 0.108394E-08 -0.439872E-11 0.800000E+01 0.100000E+00 0.731360E-06 0.273633E-06 -0.262730E-09 0.720091E-06 -0.348791E-07 0.145959E-06 -0.388177E-06 0.660713E-07 -0.514892E-06 0.100000E+02 0.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic_K/Makefile b/test-suite/tests/testpostw90_te_gyrotropic_K/Makefile index e8d011a2f..dac6b83d2 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_K/Makefile +++ b/test-suite/tests/testpostw90_te_gyrotropic_K/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.uH %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu .PHONY: all diff --git a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.amn b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.amn index 6190cdf94..ac7c11c67 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.amn +++ b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.amn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 9 1 1 1 0.000000000159 0.000000000637 2 1 1 -0.023641692525 0.137526920844 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.mmn b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.mmn index e643d0e35..2121cf2ca 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.mmn +++ b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.mmn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 8 1 2 0 0 0 -0.320082329596 -0.561280946097 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.win index bf3cb3818..cfddd7bda 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.win @@ -30,22 +30,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=12 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -59,20 +59,20 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 end kpoints diff --git a/test-suite/tests/testpostw90_te_gyrotropic_K/benchmark.out.default.inp=Te.win b/test-suite/tests/testpostw90_te_gyrotropic_K/benchmark.out.default.inp=Te.win index 6bda0d253..0a4bb56bf 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_K/benchmark.out.default.inp=Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_K/benchmark.out.default.inp=Te.win @@ -1,5 +1,5 @@ #orbital part of the K tensor -- Eq. 3 of TAS17 - # in units of [ Ampere ] + # in units of [ Ampere ] # | symmetric part || asymmetric part | # EFERMI(eV) omega(eV) xx yy zz xy xz yz x y z 0.200000E+01 0.000000E+00 -0.825797E-07 0.507721E-07 0.774547E-07 -0.569500E-07 0.135851E-07 -0.992091E-08 0.142193E-07 0.346070E-07 -0.279798E-07 @@ -7,5 +7,3 @@ 0.600000E+01 0.000000E+00 -0.358923E-15 -0.201570E-14 -0.660081E-13 -0.265659E-14 -0.194041E-12 -0.155012E-13 0.327072E-13 -0.189574E-12 0.352237E-14 0.800000E+01 0.000000E+00 0.726648E-09 0.717587E-09 -0.105418E-12 0.872267E-09 -0.396792E-10 -0.281350E-10 -0.580469E-10 0.809576E-11 -0.438465E-09 0.100000E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Makefile b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Makefile index e8d011a2f..dac6b83d2 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Makefile +++ b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.uH %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu .PHONY: all diff --git a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.amn b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.amn index 6190cdf94..ac7c11c67 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.amn +++ b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.amn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 9 1 1 1 0.000000000159 0.000000000637 2 1 1 -0.023641692525 0.137526920844 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.mmn b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.mmn index e643d0e35..2121cf2ca 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.mmn +++ b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.mmn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 8 1 2 0 0 0 -0.320082329596 -0.561280946097 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.win index f2f735299..123b81fe9 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_NOA/Te.win @@ -30,22 +30,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=12 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -59,20 +59,20 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 end kpoints diff --git a/test-suite/tests/testpostw90_te_gyrotropic_NOA/benchmark.out.default.inp=Te.win b/test-suite/tests/testpostw90_te_gyrotropic_NOA/benchmark.out.default.inp=Te.win index ae173a402..3c2ab91f2 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_NOA/benchmark.out.default.inp=Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_NOA/benchmark.out.default.inp=Te.win @@ -1,5 +1,5 @@ #the tensor $gamma_{abc}^{orb}$ (Eq. C10 of TAS17) - # in units of [ Ang ] + # in units of [ Ang ] # EFERMI(eV) omega(eV) yzx zxy xyz yzy yzz zxz xyy yzz zxx 0.200000E+01 0.000000E+00 -0.443840E+02 -0.465277E+02 -0.475838E+02 0.192914E+01 0.328296E+00 0.437348E+01 0.188906E+01 -0.276601E+01 0.975965E+00 0.400000E+01 0.000000E+00 0.568795E-02 -0.581005E-02 0.907432E-04 0.392537E-02 0.432400E-03 -0.789907E-02 -0.689757E-03 -0.185144E-02 0.553287E-02 @@ -22,5 +22,3 @@ 0.600000E+01 0.100000E+00 0.325042E-01 -0.671500E-02 0.170685E-01 0.411604E-02 -0.197918E-01 -0.239391E-01 -0.177422E-01 0.716516E-02 0.510094E-02 0.800000E+01 0.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+02 0.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 - - diff --git a/test-suite/tests/testpostw90_te_gyrotropic_dos/Makefile b/test-suite/tests/testpostw90_te_gyrotropic_dos/Makefile index e8d011a2f..dac6b83d2 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_dos/Makefile +++ b/test-suite/tests/testpostw90_te_gyrotropic_dos/Makefile @@ -8,7 +8,7 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.uH %.uHu: %.uHu.bz2 $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) echo $(SEEDNAME) - cat $< | bunzip2 - > $(SEEDNAME).uHu + cat $< | bunzip2 - > $(SEEDNAME).uHu .PHONY: all diff --git a/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.amn b/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.amn index 6190cdf94..ac7c11c67 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.amn +++ b/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.amn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 9 1 1 1 0.000000000159 0.000000000637 2 1 1 -0.023641692525 0.137526920844 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.mmn b/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.mmn index e643d0e35..2121cf2ca 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.mmn +++ b/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.mmn @@ -1,4 +1,4 @@ - Created on 3Jan2018 at 14:37:27 + Created on 3Jan2018 at 14:37:27 12 8 8 1 2 0 0 0 -0.320082329596 -0.561280946097 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.win b/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.win index e2e10e559..bbd39fedf 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_dos/Te.win @@ -30,22 +30,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=12 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -59,20 +59,20 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 2 2 2 begin kpoints - 0.00000000 0.00000000 0.00000000 1.250000e-01 - 0.00000000 0.00000000 0.50000000 1.250000e-01 - 0.00000000 0.50000000 0.00000000 1.250000e-01 - 0.00000000 0.50000000 0.50000000 1.250000e-01 - 0.50000000 0.00000000 0.00000000 1.250000e-01 - 0.50000000 0.00000000 0.50000000 1.250000e-01 - 0.50000000 0.50000000 0.00000000 1.250000e-01 - 0.50000000 0.50000000 0.50000000 1.250000e-01 + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 end kpoints diff --git a/test-suite/tests/testpostw90_te_gyrotropic_dos/benchmark.out.default.inp=Te.win b/test-suite/tests/testpostw90_te_gyrotropic_dos/benchmark.out.default.inp=Te.win index e83f9a46f..f3a49c2f1 100644 --- a/test-suite/tests/testpostw90_te_gyrotropic_dos/benchmark.out.default.inp=Te.win +++ b/test-suite/tests/testpostw90_te_gyrotropic_dos/benchmark.out.default.inp=Te.win @@ -1,10 +1,8 @@ #density of states - # in units of [ eV^{-1}.Ang^{-3} ] - # EFERMI(eV) + # in units of [ eV^{-1}.Ang^{-3} ] + # EFERMI(eV) 0.200000E+01 0.277695E-03 0.400000E+01 0.000000E+00 0.600000E+01 0.209609E-09 0.800000E+01 0.103847E-05 0.100000E+02 0.000000E+00 - - diff --git a/test-suite/tests/testw90_basic1/benchmark.out.default.inp=wannier.win b/test-suite/tests/testw90_basic1/benchmark.out.default.inp=wannier.win index f889bde75..628dac03b 100644 --- a/test-suite/tests/testw90_basic1/benchmark.out.default.inp=wannier.win +++ b/test-suite/tests/testw90_basic1/benchmark.out.default.inp=wannier.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 14Sep2016 at 14:57:50 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,21 +99,21 @@ b_1 -1.106158 1.106158 1.106158 b_2 1.106158 -1.106158 1.106158 b_3 1.106158 1.106158 -1.106158 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | G 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | As 1 0.13229 0.13229 0.13229 | 0.75146 0.75146 0.75146 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 2 x 2 x 2 Total points = 8 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -190,7 +190,7 @@ | 3 -0.553079 0.553079 0.553079 | | 4 0.553079 0.553079 0.553079 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -198,7 +198,7 @@ | Wannierise: 0.06 Mb | | plot_wannier: 0.06 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.012 (sec) diff --git a/test-suite/tests/testw90_basic1/wannier.mmn b/test-suite/tests/testw90_basic1/wannier.mmn index 89bb46ac1..9d0ccd80b 100644 --- a/test-suite/tests/testw90_basic1/wannier.mmn +++ b/test-suite/tests/testw90_basic1/wannier.mmn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 4 8 8 + 4 8 8 1 2 0 0 -1 -0.03020340194897674 -0.7850095370639742 -0.3586244960623723 0.2140977107608668 diff --git a/test-suite/tests/testw90_basic1/wannier.win b/test-suite/tests/testw90_basic1/wannier.win index 185e6bc44..b3a259e28 100644 --- a/test-suite/tests/testw90_basic1/wannier.win +++ b/test-suite/tests/testw90_basic1/wannier.win @@ -1,13 +1,13 @@ - num_print_cycles = 13 - num_wann = 4 + num_print_cycles = 13 + num_wann = 4 use_ws_distance = .false. -search_shells=12 - dis_win_min = -8.0d0 +search_shells=12 + dis_win_min = -8.0d0 dis_win_max = 14.3d0 dis_froz_min = -8.0d0 dis_froz_max = 6.7d0 num_iter = 100 - dis_num_iter = 50 !now a comment + dis_num_iter = 50 !now a comment dis_mix_ratio = 0.5d0 ! test mp_grid : 2 2 2 !fdfd @@ -20,20 +20,20 @@ mp_grid : 2 2 2 !fdfd begin atoms_cart Bohr G 0.0 0.0 0.0 -As 1.4200465 1.4200465 1.4200465 +As 1.4200465 1.4200465 1.4200465 end atoms_cart begin unit_cell_cart Bohr -0.0000000 5.3670000 5.3670000 - 5.3670000 0.0000000 5.3670000 +0.0000000 5.3670000 5.3670000 + 5.3670000 0.0000000 5.3670000 5.3670000 5.3670000 0.0000000 end unit_cell_cart begin kpoints - 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.50000 0.00000 0.00000 0.50000 0.50000 diff --git a/test-suite/tests/testw90_basic2/benchmark.out.default.inp=wannier.win b/test-suite/tests/testw90_basic2/benchmark.out.default.inp=wannier.win index 02e660183..d66dc1c80 100644 --- a/test-suite/tests/testw90_basic2/benchmark.out.default.inp=wannier.win +++ b/test-suite/tests/testw90_basic2/benchmark.out.default.inp=wannier.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 14Sep2016 at 15:03:10 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,20 +99,20 @@ b_1 1.799833 0.000000 1.799833 b_2 -1.799833 1.799833 0.000000 b_3 0.000000 -1.799833 1.799833 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Li 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 8 | @@ -212,7 +212,7 @@ | 5 -0.449958 0.000000 0.449958 | | 6 0.449958 0.449958 0.000000 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -221,7 +221,7 @@ | Wannierise: 0.63 Mb | | plot_wannier: 0.63 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.100 (sec) @@ -241,15 +241,15 @@ +----------------------------------------------------------------------------+ Number of target bands to extract: 4 - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_basic2/wannier.amn b/test-suite/tests/testw90_basic2/wannier.amn index a58e6f281..b061ff656 100644 --- a/test-suite/tests/testw90_basic2/wannier.amn +++ b/test-suite/tests/testw90_basic2/wannier.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 8 64 4 + 8 64 4 1 1 1 445.648351502013 233.616499233119 2 1 1 313.714111151281 780.077415854262 3 1 1 -422.489340901915 -163.636587237975 diff --git a/test-suite/tests/testw90_basic2/wannier.eig b/test-suite/tests/testw90_basic2/wannier.eig index 20eaedd99..7adafb366 100644 --- a/test-suite/tests/testw90_basic2/wannier.eig +++ b/test-suite/tests/testw90_basic2/wannier.eig @@ -1,512 +1,512 @@ - 1 1 -3.20583932693399 - 2 1 14.2290614718567 - 3 1 14.2290615316874 - 4 1 14.2290622003249 - 5 1 18.9668474263975 - 6 1 18.9668476492399 - 7 1 18.9668477876589 - 8 1 20.0067200784266 - 1 2 -2.05360885422520 - 2 2 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-search_shells=12 +search_shells=12 bands_plot = true - dis_win_min = -8.0d0 + dis_win_min = -8.0d0 dis_win_max = 14.3d0 dis_froz_min = -8.0d0 dis_froz_max = 6.7d0 - dis_num_iter = 50 + dis_num_iter = 50 dis_mix_ratio = 0.5d0 num_iter = 50 @@ -40,70 +40,68 @@ begin unit_cell_cart end unit_cell_cart begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - - diff --git a/test-suite/tests/testw90_benzene_gamma_val/benchmark.out.default.inp=benzene.win b/test-suite/tests/testw90_benzene_gamma_val/benchmark.out.default.inp=benzene.win index 1c696b8bc..c4f4e4f7c 100644 --- a/test-suite/tests/testw90_benzene_gamma_val/benchmark.out.default.inp=benzene.win +++ b/test-suite/tests/testw90_benzene_gamma_val/benchmark.out.default.inp=benzene.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 14Sep2016 at 18:31:13 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,7 +99,7 @@ b_1 0.395783 0.000000 0.000000 b_2 0.000000 0.395783 0.000000 b_3 0.000000 0.000000 0.395783 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -116,11 +116,11 @@ | H 5 0.35490 0.36476 0.50000 | 5.63421 5.79066 7.93766 | | H 6 0.51112 0.36476 0.50000 | 8.11421 5.79066 7.93766 | *----------------------------------------------------------------------------* - + ----------- PROJECTIONS ----------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -140,20 +140,20 @@ | 0.55 0.66 0.55 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.98 0.90 0.66 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + ------------ K-POINT GRID ------------ - + Grid size = 1 x 1 x 1 Total points = 1 - + *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) | +----------------------------------------------------------------------------+ | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 15 | | Number of input Bloch states : 15 | @@ -230,7 +230,7 @@ | 2 0.000000 0.395783 0.000000 | | 3 0.000000 0.000000 0.395783 | +----------------------------------------------------------------------------+ - + +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ @@ -242,7 +242,7 @@ | 2 0.000000 0.395783 0.000000 6.383885 | | 3 0.000000 0.000000 0.395783 6.383885 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -254,7 +254,7 @@ | However, this will result in more i/o and slow down the calculation | | plot_wannier: 0.08 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.005 (sec) diff --git a/test-suite/tests/testw90_benzene_gamma_val/benzene.amn b/test-suite/tests/testw90_benzene_gamma_val/benzene.amn index d0816d069..f80ba2a75 100644 --- a/test-suite/tests/testw90_benzene_gamma_val/benzene.amn +++ b/test-suite/tests/testw90_benzene_gamma_val/benzene.amn @@ -1,4 +1,4 @@ - Created on 14Sep2016 at 16:32:57 + Created on 14Sep2016 at 16:32:57 15 1 15 1 1 1 0.000001326968 0.000000000000 2 1 1 -0.000000755470 0.000000000000 diff --git a/test-suite/tests/testw90_benzene_gamma_val/benzene.mmn b/test-suite/tests/testw90_benzene_gamma_val/benzene.mmn index c2b719fd6..29f7377e6 100644 --- a/test-suite/tests/testw90_benzene_gamma_val/benzene.mmn +++ b/test-suite/tests/testw90_benzene_gamma_val/benzene.mmn @@ -1,4 +1,4 @@ - Created on 14Sep2016 at 16:33:16 + Created on 14Sep2016 at 16:33:16 15 1 3 1 1 1 0 0 -0.847922817677 -0.379615437398 diff --git a/test-suite/tests/testw90_benzene_gamma_val/benzene.win b/test-suite/tests/testw90_benzene_gamma_val/benzene.win index fb9884186..c3e140c88 100644 --- a/test-suite/tests/testw90_benzene_gamma_val/benzene.win +++ b/test-suite/tests/testw90_benzene_gamma_val/benzene.win @@ -77,4 +77,3 @@ bohr 0.000 30.0000000 0.000 0.000 0.0000000 30.000 end_unit_cell_cart - diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win index 95132d815..3dfe6f89a 100644 --- a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benchmark.out.default.inp=benzene.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 3Apr2017 at 22:02:57 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) @@ -117,7 +117,7 @@ b_1 0.593675 0.342758 -0.000000 b_2 0.000000 0.685517 0.000000 b_3 0.000000 -0.000000 0.593675 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -134,14 +134,14 @@ | H 5 0.84825 0.63178 0.75000 | 5.63421 5.79066 7.93766 | | H 6 1.08257 0.63178 0.75000 | 8.11421 5.79066 7.93766 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 1 x 1 x 1 Total points = 1 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 15 | | Number of input Bloch states : 15 | @@ -221,7 +221,7 @@ | 3 0.593675 -0.342758 0.000000 | | 4 0.000000 0.685517 0.000000 | +----------------------------------------------------------------------------+ - + +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ @@ -234,7 +234,7 @@ | 3 0.593675 -0.342758 0.000000 1.418641 | | 4 0.000000 0.685517 0.000000 1.418641 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.008 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -243,7 +243,7 @@ | Wannierise: 0.09 Mb | | plot_wannier: 0.09 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn index dc1795a43..cfa87c3e5 100644 --- a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.amn @@ -1,4 +1,4 @@ - Created on 2Apr2017 at 20:37:27 + Created on 2Apr2017 at 20:37:27 15 1 15 1 1 1 0.275811314789 0.000000000000 2 1 1 -0.209388960107 0.000000000000 diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.mmn b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.mmn index c3376dee5..c7f1fd8dc 100644 --- a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.mmn +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.mmn @@ -1,4 +1,4 @@ - Created on 2Apr2017 at 20:37:28 + Created on 2Apr2017 at 20:37:28 15 1 4 1 1 0 0 1 -0.000000004865 0.960932384000 diff --git a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win index bb2ae382f..d3a4eaebd 100644 --- a/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win +++ b/test-suite/tests/testw90_benzene_gamma_val_hexcell/benzene.win @@ -89,4 +89,3 @@ end_unit_cell_cart # 0.000 30.00000000 0.000 # 0.000 0.00000000 30.000 #end_unit_cell_cart - diff --git a/test-suite/tests/testw90_benzene_gamma_valcond/benchmark.out.default.inp=benzene.win b/test-suite/tests/testw90_benzene_gamma_valcond/benchmark.out.default.inp=benzene.win index d279d9f10..3a2da747c 100644 --- a/test-suite/tests/testw90_benzene_gamma_valcond/benchmark.out.default.inp=benzene.win +++ b/test-suite/tests/testw90_benzene_gamma_valcond/benchmark.out.default.inp=benzene.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 14Sep2016 at 18:31:13 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,7 +99,7 @@ b_1 0.395783 0.000000 0.000000 b_2 0.000000 0.395783 0.000000 b_3 0.000000 0.000000 0.395783 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -116,11 +116,11 @@ | H 5 0.35490 0.36476 0.50000 | 5.63421 5.79066 7.93766 | | H 6 0.51112 0.36476 0.50000 | 8.11421 5.79066 7.93766 | *----------------------------------------------------------------------------* - + ----------- PROJECTIONS ----------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -143,20 +143,20 @@ | 0.15 0.67 0.77 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.34 0.12 0.61 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + ------------ K-POINT GRID ------------ - + Grid size = 1 x 1 x 1 Total points = 1 - + *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) | +----------------------------------------------------------------------------+ | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 18 | | Number of input Bloch states : 90 | @@ -240,7 +240,7 @@ | 2 0.000000 0.395783 0.000000 | | 3 0.000000 0.000000 0.395783 | +----------------------------------------------------------------------------+ - + +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ @@ -252,7 +252,7 @@ | 2 0.000000 0.395783 0.000000 6.383885 | | 3 0.000000 0.000000 0.395783 6.383885 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -266,7 +266,7 @@ | However, this will result in more i/o and slow down the calculation | | plot_wannier: 0.13 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.005 (sec) @@ -297,15 +297,15 @@ | 1 90 15 1 | +----------------------------------------------------------------------------+ - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_benzene_gamma_valcond/benzene.amn b/test-suite/tests/testw90_benzene_gamma_valcond/benzene.amn index a473f48f2..58ea5f801 100644 --- a/test-suite/tests/testw90_benzene_gamma_valcond/benzene.amn +++ b/test-suite/tests/testw90_benzene_gamma_valcond/benzene.amn @@ -1,4 +1,4 @@ - Created on 14Sep2016 at 16:49:46 + Created on 14Sep2016 at 16:49:46 90 1 18 1 1 1 -0.000001322226 0.000000000000 2 1 1 0.000000754665 0.000000000000 diff --git a/test-suite/tests/testw90_benzene_gamma_valcond/benzene.mmn b/test-suite/tests/testw90_benzene_gamma_valcond/benzene.mmn index e35df2337..01f2329e5 100644 --- a/test-suite/tests/testw90_benzene_gamma_valcond/benzene.mmn +++ b/test-suite/tests/testw90_benzene_gamma_valcond/benzene.mmn @@ -1,4 +1,4 @@ - Created on 14Sep2016 at 16:50: 9 + Created on 14Sep2016 at 16:50: 9 90 1 3 1 1 1 0 0 -0.847922818960 -0.379615437692 diff --git a/test-suite/tests/testw90_benzene_gamma_valcond/benzene.win b/test-suite/tests/testw90_benzene_gamma_valcond/benzene.win index 6d17f969e..5c883cd62 100644 --- a/test-suite/tests/testw90_benzene_gamma_valcond/benzene.win +++ b/test-suite/tests/testw90_benzene_gamma_valcond/benzene.win @@ -74,4 +74,3 @@ bohr 0.000 30.0000000 0.000 0.000 0.0000000 30.000 end_unit_cell_cart - diff --git a/test-suite/tests/testw90_bvec/.gitignore b/test-suite/tests/testw90_bvec/.gitignore index 99cdb7d03..d3dfbf565 100644 --- a/test-suite/tests/testw90_bvec/.gitignore +++ b/test-suite/tests/testw90_bvec/.gitignore @@ -1 +1 @@ -lead.wout \ No newline at end of file +lead.wout diff --git a/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win b/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win index d2ff455dd..5d2cc1eb2 100644 --- a/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win +++ b/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win @@ -1,4 +1,4 @@ - written on 17Jun2018 at 10:46:33 + written on 17Jun2018 at 10:46:33 64 8 0.317287 0.317287 0.317287 1.241671 -0.317287 -0.317287 0.317287 1.241671 diff --git a/test-suite/tests/testw90_bvec/lead.win b/test-suite/tests/testw90_bvec/lead.win index 6cba272a7..163146e37 100644 --- a/test-suite/tests/testw90_bvec/lead.win +++ b/test-suite/tests/testw90_bvec/lead.win @@ -1,17 +1,17 @@ ! Lead : Tutorial Example 2 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 write_bvec = .true. use_ws_distance = .false. search_shells=12 - + ! SYSTEM begin unit_cell_cart bohr --4.67775 0.00000 4.67775 +-4.67775 0.00000 4.67775 0.00000 4.67775 4.67775 -4.67775 4.67775 0.00000 @@ -20,7 +20,7 @@ end unit_cell_cart begin atoms_frac Pb 0.00 0.00 0.00 end atoms_frac - + begin projections Pb:sp3 end projections @@ -30,69 +30,68 @@ end projections mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/test-suite/tests/testw90_cube_format/.gitignore b/test-suite/tests/testw90_cube_format/.gitignore index 3be22f433..1cfa1c5a8 100644 --- a/test-suite/tests/testw90_cube_format/.gitignore +++ b/test-suite/tests/testw90_cube_format/.gitignore @@ -1 +1 @@ -gaas.wout \ No newline at end of file +gaas.wout diff --git a/test-suite/tests/testw90_cube_format/benchmark.out.default.inp=gaas.win b/test-suite/tests/testw90_cube_format/benchmark.out.default.inp=gaas.win index 4cb37fa87..062100b25 100644 --- a/test-suite/tests/testw90_cube_format/benchmark.out.default.inp=gaas.win +++ b/test-suite/tests/testw90_cube_format/benchmark.out.default.inp=gaas.win @@ -1,5 +1,5 @@ Generated by Wannier90 code http://www.wannier.org - On 29Aug2018 at 11:06:53 + On 29Aug2018 at 11:06:53 2 3.22020 -1.07340 -1.07340 17 -0.26835 0.00000 0.26835 17 0.00000 0.26835 0.26835 diff --git a/test-suite/tests/testw90_cube_format/gaas.win b/test-suite/tests/testw90_cube_format/gaas.win index 13e3d9cdd..f0cccb522 100644 --- a/test-suite/tests/testw90_cube_format/gaas.win +++ b/test-suite/tests/testw90_cube_format/gaas.win @@ -1,7 +1,7 @@ ! Gallium Arsenide: Tutorial Example 1 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 use_ws_distance = .false. search_shells=12 @@ -16,9 +16,9 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac - + begin projections As:sp3 end projections @@ -28,14 +28,14 @@ end projections mp_grid : 2 2 2 begin kpoints -0.0 0.0 0.0 -0.0 0.0 0.5 -0.0 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.0 -0.5 0.0 0.5 -0.5 0.5 0.0 -0.5 0.5 0.5 +0.0 0.0 0.0 +0.0 0.0 0.5 +0.0 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.0 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.5 0.5 0.5 end kpoints !We set this flag to read the bloch states from diff --git a/test-suite/tests/testw90_disentanglement_sawfs/H3S.amn b/test-suite/tests/testw90_disentanglement_sawfs/H3S.amn index c8daacbca..a7d602ede 100644 --- a/test-suite/tests/testw90_disentanglement_sawfs/H3S.amn +++ b/test-suite/tests/testw90_disentanglement_sawfs/H3S.amn @@ -1,4 +1,4 @@ - Created on 20Feb2020 at 14:25: 6 + Created on 20Feb2020 at 14:25: 6 20 8 12 1 1 1 -0.815865313154 0.503750673908 2 1 1 0.000000000007 -0.000000000003 diff --git a/test-suite/tests/testw90_disentanglement_sawfs/H3S.dmn b/test-suite/tests/testw90_disentanglement_sawfs/H3S.dmn index da39ada19..82335e550 100644 --- a/test-suite/tests/testw90_disentanglement_sawfs/H3S.dmn +++ b/test-suite/tests/testw90_disentanglement_sawfs/H3S.dmn @@ -1,28 +1,28 @@ - Created on 20Feb2020 at 14:25: 6 + Created on 20Feb2020 at 14:25: 6 20 48 3 8 - + 1 2 2 2 2 2 2 3 - + 1 2 8 - + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - + 2 7 7 2 5 4 5 4 6 3 6 3 2 2 7 7 4 5 4 5 3 3 6 6 2 7 7 2 5 4 5 4 6 3 6 3 2 2 7 7 4 5 4 5 3 3 6 6 - + 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -167,7 +167,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -312,7 +312,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -3.8148561697E-17, 0.0000000000E+00) @@ -457,7 +457,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -4.3598356225E-17, 0.0000000000E+00) @@ -602,7 +602,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -747,7 +747,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -892,7 +892,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -1037,7 +1037,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -1182,7 +1182,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1327,7 +1327,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) @@ -1472,7 +1472,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -1617,7 +1617,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -1762,7 +1762,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -1907,7 +1907,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 2.7248972641E-18, 0.0000000000E+00) @@ -2052,7 +2052,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 8.1746917922E-18, 0.0000000000E+00) @@ -2197,7 +2197,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) @@ -2342,7 +2342,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -2487,7 +2487,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -2632,7 +2632,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) @@ -2777,7 +2777,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -2922,7 +2922,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -3067,7 +3067,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -3212,7 +3212,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -3357,7 +3357,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -3502,7 +3502,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -3647,7 +3647,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -3792,7 +3792,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.3598356225E-17, 0.0000000000E+00) @@ -3937,7 +3937,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -3.8148561697E-17, 0.0000000000E+00) @@ -4082,7 +4082,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -4227,7 +4227,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -4372,7 +4372,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -4517,7 +4517,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -4662,7 +4662,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -4807,7 +4807,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -4952,7 +4952,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -5097,7 +5097,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) @@ -5242,7 +5242,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 8.1746917922E-18, 0.0000000000E+00) @@ -5387,7 +5387,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) @@ -5532,7 +5532,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -5677,7 +5677,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 2.7248972641E-18, 0.0000000000E+00) @@ -5822,7 +5822,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -5967,7 +5967,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -6112,7 +6112,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -6257,7 +6257,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - 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+ ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 2.7248972641E-18, 0.0000000000E+00) @@ -19742,7 +19742,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 2.4492935983E-16) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -19887,7 +19887,7 @@ ( 1.0000000000E+00, 2.4492935983E-16) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -20032,7 +20032,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -20177,7 +20177,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) @@ -20322,7 +20322,7 @@ ( 1.0000000000E+00, 2.4492935983E-16) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -20467,7 +20467,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 2.4492935983E-16) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -20612,7 +20612,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -20757,7 +20757,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 2.4492935983E-16) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -20902,7 +20902,7 @@ ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, -5.4643789493E-17) ( 9.5409791179E-17, 1.1275702594E-17) ( -6.5052130349E-17, -1.4745149546E-17) @@ -21303,7 +21303,7 @@ ( -1.5092094241E-16, 1.4137996329E-16) ( -9.0205620751E-17, 1.2490009027E-16) ( 1.0000000000E+00, 1.7347234760E-18) - + ( 1.0000000000E+00, -1.6696713456E-16) ( 1.7173762412E-16, 1.4571677198E-16) ( -2.9707139526E-16, 5.2041704279E-17) @@ -21704,7 +21704,7 @@ ( 7.7457430227E-09, 1.3789485668E-08) ( 1.3239260398E-08, -2.5110141847E-08) ( 1.8682342758E-01, 9.7144514655E-17) - + ( 1.0000000000E+00, -2.2334564753E-16) ( -1.0408340856E-17, 5.4643789493E-17) ( -2.9143354396E-16, -1.4745149546E-16) @@ -22105,7 +22105,7 @@ ( 4.7101490937E-09, -1.6898409162E-08) ( -3.1912375034E-09, 2.1245613114E-08) ( -4.9789650536E-01, 6.9388939039E-18) - 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+ ( 1.0000000000E+00, 2.5804011705E-17) ( -1.3877787808E-16, -4.3715031595E-16) ( -3.6082248300E-16, 3.8163916471E-16) @@ -75438,7 +75438,7 @@ ( -1.2970725683E-09, 1.4793620232E-08) ( 2.0439924800E-08, -2.0866770271E-07) ( -6.9762369869E-01, -2.3919731254E-01) - + ( 1.0000000000E+00, 4.0332320816E-17) ( -1.1796119637E-16, -6.5225602697E-16) ( -8.3266726847E-17, 8.0491169285E-16) @@ -75839,7 +75839,7 @@ ( 6.6526648010E-09, -1.3789559073E-08) ( -1.0177521335E-07, 1.9560593279E-07) ( -3.2799113489E-01, -3.8888865162E-01) - + ( 1.0000000000E+00, -1.7564075194E-17) ( -9.0205620751E-17, -6.6613381478E-16) ( -4.3021142204E-16, 6.6613381478E-16) @@ -76240,7 +76240,7 @@ ( -5.3173620767E-09, 1.9608407247E-08) ( 7.8557819770E-08, -2.7232852320E-07) ( 1.7303093227E-01, 1.4969133908E-01) - + ( 1.0000000000E+00, 5.9631119487E-17) ( -7.6327832943E-17, -5.9674487574E-16) ( -2.2204460493E-16, 5.2735593670E-16) @@ -76641,7 +76641,7 @@ ( 8.1557779696E-09, -1.3602459253E-08) ( -1.1854685711E-07, 1.8553825669E-07) ( -4.1903946711E-01, 3.1981150819E-01) - + ( 1.0000000000E+00, -2.0816681712E-17) ( -9.7144514655E-17, -7.0776717820E-16) ( -1.3877787808E-16, 4.4408920985E-16) @@ -77042,7 +77042,7 @@ ( -9.4910806644E-09, 7.7836110690E-09) ( 1.4176425074E-07, -1.0881566629E-07) ( 5.7399966973E-01, -8.0614195645E-02) - + ( 1.0000000000E+00, -3.2959746044E-17) ( 0.0000000000E+00, -1.7347234760E-16) ( -1.5092094241E-16, 1.6653345369E-16) @@ -77443,7 +77443,7 @@ ( -6.5164301524E-09, -6.4118501671E-09) ( 9.5794813353E-08, 8.6553695145E-08) ( -3.2799113489E-01, 3.8888865162E-01) - + ( 1.0000000000E+00, 3.1225022568E-17) ( -5.5511151231E-17, -1.6653345369E-16) ( -2.2724877535E-16, 2.2204460493E-16) @@ -77844,7 +77844,7 @@ ( 5.0400928986E-09, -4.5926918102E-09) ( -6.5936861134E-08, 5.9503902593E-08) ( 5.7399966973E-01, 8.0614195645E-02) - + ( 1.0000000000E+00, -5.8546917314E-18) ( 1.6653345369E-16, -1.7347234760E-16) ( -1.7520707107E-16, 2.2204460493E-16) @@ -78245,7 +78245,7 @@ ( -8.9998661301E-11, -3.4009237666E-09) ( -6.3862035590E-09, 5.4787921963E-08) ( 1.7303093227E-01, -1.4969133908E-01) - + ( 1.0000000000E+00, -2.1684043450E-18) ( 1.6653345369E-16, -1.5265566589E-16) ( -1.8388068845E-16, 2.7755575616E-16) diff --git a/test-suite/tests/testw90_disentanglement_sawfs/H3S.mmn b/test-suite/tests/testw90_disentanglement_sawfs/H3S.mmn index 7ad9a88f0..9dff75881 100644 --- a/test-suite/tests/testw90_disentanglement_sawfs/H3S.mmn +++ b/test-suite/tests/testw90_disentanglement_sawfs/H3S.mmn @@ -1,4 +1,4 @@ - Created on 20Feb2020 at 14:25: 7 + Created on 20Feb2020 at 14:25: 7 20 8 12 1 2 0 0 0 0.336474641522 -0.633925123790 diff --git a/test-suite/tests/testw90_disentanglement_sawfs/H3S.win b/test-suite/tests/testw90_disentanglement_sawfs/H3S.win index a1abdf154..2a630a1b8 100644 --- a/test-suite/tests/testw90_disentanglement_sawfs/H3S.win +++ b/test-suite/tests/testw90_disentanglement_sawfs/H3S.win @@ -19,9 +19,9 @@ dis_mix_ratio = 0.2 begin unit_cell_cart Bohr - 2.80517625 2.80517625 2.80517625 - -2.80517625 2.80517625 2.80517625 - -2.80517625 -2.80517625 2.80517625 + 2.80517625 2.80517625 2.80517625 + -2.80517625 2.80517625 2.80517625 + -2.80517625 -2.80517625 2.80517625 end unit_cell_cart begin atoms_frac diff --git a/test-suite/tests/testw90_disentanglement_sawfs/benchmark.out.default.inp=H3S.win b/test-suite/tests/testw90_disentanglement_sawfs/benchmark.out.default.inp=H3S.win index 04790e47f..b1d0c6f6a 100644 --- a/test-suite/tests/testw90_disentanglement_sawfs/benchmark.out.default.inp=H3S.win +++ b/test-suite/tests/testw90_disentanglement_sawfs/benchmark.out.default.inp=H3S.win @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -72,32 +72,32 @@ +---------------------------------------------------+ | Execution started on 20Feb2020 at 14:25:13 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) - + ------ SYSTEM ------ - + Lattice Vectors (Ang) a_1 1.484435 1.484435 1.484435 a_2 -1.484435 1.484435 1.484435 a_3 -1.484435 -1.484435 1.484435 - + Unit Cell Volume: 13.08410 (Ang^3) - + Reciprocal-Space Vectors (Ang^-1) b_1 2.116355 0.000000 2.116355 b_2 -2.116355 2.116355 0.000000 b_3 0.000000 -2.116355 2.116355 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -109,10 +109,10 @@ ------------ K-POINT GRID ------------ - + Grid size = 2 x 2 x 2 Total points = 8 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 12 | | Number of Objective Wannier Functions : 12 | @@ -229,7 +229,7 @@ | 5 0.000000 1.058178 1.058178 | | 6 1.058178 1.058178 0.000000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.016 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -239,7 +239,7 @@ | Wannierise: 0.59 Mb | | plot_wannier: 0.59 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... @@ -258,14 +258,14 @@ +----------------------------------------------------------------------------+ Number of target bands to extract: 12 - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done No inner window (linner = F) - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS @@ -291,12 +291,12 @@ Writing checkpoint file H3S.chk... done - + *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV - + ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.55618561 @@ -312,7 +312,7 @@ WF centre and spread 11 ( -0.000000, 1.484435, 0.000000 ) 0.34241174 WF centre and spread 12 ( 0.000000, -0.000000, 1.484435 ) 0.34241174 Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.49874579 - + 0 0.650E+01 0.0000000000 6.4987457872 5.12 <-- CONV O_D= 0.0000000 O_OD= 3.0898222 O_TOT= 6.4987458 <-- SPRD ------------------------------------------------------------------------------ @@ -330,7 +330,7 @@ WF centre and spread 11 ( -0.000000, 1.484435, 0.000000 ) 0.31158362 WF centre and spread 12 ( 0.000000, -0.000000, 1.484435 ) 0.31158362 Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.37710280 - + 1 -0.122E+00 0.7381495788 6.3771027986 5.12 <-- CONV O_D= 0.0000000 O_OD= 2.9681792 O_TOT= 6.3771028 <-- SPRD Delta: O_D= -0.1182007E-17 O_OD= -0.1216430E+00 O_TOT= -0.1216430E+00 <-- DLTA @@ -349,7 +349,7 @@ WF centre and spread 11 ( -0.000000, 1.484435, 0.000000 ) 0.29068499 WF centre and spread 12 ( 0.000000, -0.000000, 1.484435 ) 0.29068499 Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.30195731 - + 10 -0.125E-06 0.0006704966 6.3019573087 5.14 <-- CONV O_D= 0.0000000 O_OD= 2.8930337 O_TOT= 6.3019573 <-- SPRD Delta: O_D= 0.1010919E-10 O_OD= -0.1246746E-06 O_TOT= -0.1246645E-06 <-- DLTA @@ -368,7 +368,7 @@ WF centre and spread 11 ( -0.000000, 1.484435, 0.000000 ) 0.29068499 WF centre and spread 12 ( 0.000000, -0.000000, 1.484435 ) 0.29068499 Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.30195731 - + Spreads (Ang^2) Omega I = 3.408923571 ================ Omega D = 0.000000000 Omega OD = 2.893033737 @@ -393,5 +393,5 @@ |wann: main : 1 0.020| |plot: main : 1 0.000| *---------------------------------------------------------------------------* - + All done: wannier90 exiting diff --git a/test-suite/tests/testw90_example01/benchmark.out.default.inp=gaas.win b/test-suite/tests/testw90_example01/benchmark.out.default.inp=gaas.win index 7ed3052c5..4fc6e59d4 100644 --- a/test-suite/tests/testw90_example01/benchmark.out.default.inp=gaas.win +++ b/test-suite/tests/testw90_example01/benchmark.out.default.inp=gaas.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 13Sep2016 at 08:55:32 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,21 +99,21 @@ b_1 -1.106158 -1.106158 1.106158 b_2 1.106158 1.106158 1.106158 b_3 -1.106158 1.106158 -1.106158 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | As 1 0.25000 0.25000 0.25000 | -1.42005 1.42005 1.42005 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 2 x 2 x 2 Total points = 8 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -190,7 +190,7 @@ | 3 -0.553079 -0.553079 0.553079 | | 4 -0.553079 0.553079 0.553079 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -198,7 +198,7 @@ | Wannierise: 0.06 Mb | | plot_wannier: 0.06 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.012 (sec) diff --git a/test-suite/tests/testw90_example01/gaas.win b/test-suite/tests/testw90_example01/gaas.win index 74078b755..4e02aff1b 100644 --- a/test-suite/tests/testw90_example01/gaas.win +++ b/test-suite/tests/testw90_example01/gaas.win @@ -1,7 +1,7 @@ ! Gallium Arsenide: Tutorial Example 1 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 use_ws_distance = .false. search_shells=12 @@ -16,9 +16,9 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac - + begin projections As:sp3 end projections @@ -28,14 +28,14 @@ end projections mp_grid : 2 2 2 begin kpoints -0.0 0.0 0.0 -0.0 0.0 0.5 -0.0 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.0 -0.5 0.0 0.5 -0.5 0.5 0.0 -0.5 0.5 0.5 +0.0 0.0 0.0 +0.0 0.0 0.5 +0.0 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.0 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.5 0.5 0.5 end kpoints !We set this flag to read the bloch states from diff --git a/test-suite/tests/testw90_example02/benchmark.out.default.inp=lead.win b/test-suite/tests/testw90_example02/benchmark.out.default.inp=lead.win index b0acbffca..e46e5f9ec 100644 --- a/test-suite/tests/testw90_example02/benchmark.out.default.inp=lead.win +++ b/test-suite/tests/testw90_example02/benchmark.out.default.inp=lead.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 13Sep2016 at 14:03:05 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,20 +99,20 @@ b_1 -1.269146 -1.269146 1.269146 b_2 1.269146 1.269146 1.269146 b_3 -1.269146 1.269146 -1.269146 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Pb 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -189,7 +189,7 @@ | 3 -0.317287 0.317287 -0.317287 | | 4 -0.317287 0.317287 0.317287 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -197,7 +197,7 @@ | Wannierise: 0.42 Mb | | plot_wannier: 0.42 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.096 (sec) diff --git a/test-suite/tests/testw90_example02/lead.win b/test-suite/tests/testw90_example02/lead.win index 0569e5efc..aa1f238e9 100644 --- a/test-suite/tests/testw90_example02/lead.win +++ b/test-suite/tests/testw90_example02/lead.win @@ -1,7 +1,7 @@ ! Lead : Tutorial Example 2 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 use_ws_distance = .false. search_shells=12 @@ -9,7 +9,7 @@ search_shells=12 begin unit_cell_cart bohr --4.67775 0.00000 4.67775 +-4.67775 0.00000 4.67775 0.00000 4.67775 4.67775 -4.67775 4.67775 0.00000 @@ -18,7 +18,7 @@ end unit_cell_cart begin atoms_frac Pb 0.00 0.00 0.00 end atoms_frac - + begin projections Pb:sp3 end projections @@ -28,69 +28,68 @@ end projections mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/test-suite/tests/testw90_example02_restart/Makefile b/test-suite/tests/testw90_example02_restart/Makefile index 5c6b82c89..6c28a7ab3 100644 --- a/test-suite/tests/testw90_example02_restart/Makefile +++ b/test-suite/tests/testw90_example02_restart/Makefile @@ -5,4 +5,4 @@ all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) echo $(SEEDNAME) cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt -.PHONY: all \ No newline at end of file +.PHONY: all diff --git a/test-suite/tests/testw90_example02_restart/benchmark.out.default.inp=lead.win b/test-suite/tests/testw90_example02_restart/benchmark.out.default.inp=lead.win index cb0dbd8ff..d99bc549c 100644 --- a/test-suite/tests/testw90_example02_restart/benchmark.out.default.inp=lead.win +++ b/test-suite/tests/testw90_example02_restart/benchmark.out.default.inp=lead.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 5Dec2017 at 21:28:20 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) @@ -117,20 +117,20 @@ b_1 -1.269146 -1.269146 1.269146 b_2 1.269146 1.269146 1.269146 b_3 -1.269146 1.269146 -1.269146 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Pb 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -207,7 +207,7 @@ | 3 -0.317287 0.317287 -0.317287 | | 4 -0.317287 0.317287 0.317287 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.148 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -216,7 +216,7 @@ | Wannierise: 0.42 Mb | | plot_wannier: 0.42 Mb | *----------------------------------------------------------------------------* - + Reading restart information from file lead.chk : written on 5Dec2017 at 21:27:39 ... done diff --git a/test-suite/tests/testw90_example02_restart/lead.win b/test-suite/tests/testw90_example02_restart/lead.win index ce5700348..6248b1a9e 100644 --- a/test-suite/tests/testw90_example02_restart/lead.win +++ b/test-suite/tests/testw90_example02_restart/lead.win @@ -2,16 +2,16 @@ restart = wannierise - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 use_ws_distance = .false. search_shells=12 - + ! SYSTEM begin unit_cell_cart bohr --4.67775 0.00000 4.67775 +-4.67775 0.00000 4.67775 0.00000 4.67775 4.67775 -4.67775 4.67775 0.00000 @@ -20,7 +20,7 @@ end unit_cell_cart begin atoms_frac Pb 0.00 0.00 0.00 end atoms_frac - + begin projections Pb:sp3 end projections @@ -30,69 +30,68 @@ end projections mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/test-suite/tests/testw90_example03/Makefile b/test-suite/tests/testw90_example03/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testw90_example03/Makefile +++ b/test-suite/tests/testw90_example03/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testw90_example03/benchmark.out.default.inp=silicon.win b/test-suite/tests/testw90_example03/benchmark.out.default.inp=silicon.win index e0f78db62..d00cb3a18 100644 --- a/test-suite/tests/testw90_example03/benchmark.out.default.inp=silicon.win +++ b/test-suite/tests/testw90_example03/benchmark.out.default.inp=silicon.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 13Sep2016 at 16:30:48 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,21 +99,21 @@ b_1 -1.164070 -1.164070 1.164070 b_2 1.164070 1.164070 1.164070 b_3 -1.164070 1.164070 -1.164070 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Si 1 -0.25000 0.75000 -0.25000 | 1.34940 1.34940 1.34940 | | Si 2 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 8 | | Number of input Bloch states : 12 | @@ -197,7 +197,7 @@ | 3 -0.291018 0.291018 -0.291018 | | 4 -0.291018 0.291018 0.291018 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -206,7 +206,7 @@ | Wannierise: 1.54 Mb | | plot_wannier: 1.54 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.100 (sec) @@ -226,15 +226,15 @@ +----------------------------------------------------------------------------+ Number of target bands to extract: 8 - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_example03/silicon.amn b/test-suite/tests/testw90_example03/silicon.amn index f6072d95b..449486666 100644 --- a/test-suite/tests/testw90_example03/silicon.amn +++ b/test-suite/tests/testw90_example03/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 -503.972348172530 2 1 1 892.950763763228 76.260721634836 3 1 1 -1.817901199005 199.674481480512 diff --git a/test-suite/tests/testw90_example03/silicon.eig b/test-suite/tests/testw90_example03/silicon.eig index 5f1459e2e..c3d6c88ee 100644 --- a/test-suite/tests/testw90_example03/silicon.eig +++ b/test-suite/tests/testw90_example03/silicon.eig @@ -1,768 +1,768 @@ - 1 1 -5.82184795595698 - 2 1 6.22851352806726 - 3 1 6.22851352806730 - 4 1 6.22851352806730 - 5 1 8.79933035559658 - 6 1 8.79933054461364 - 7 1 8.79933072556404 - 8 1 9.70555033956545 - 9 1 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5.45827284202602 + 4 64 5.45827284202612 + 5 64 8.27965685312538 + 6 64 9.74578558869845 + 7 64 9.74578563277625 + 8 64 13.1510839535442 + 9 64 13.4400895849829 + 10 64 13.4400906994352 + 11 64 15.1021144733181 + 12 64 17.9823975464143 diff --git a/test-suite/tests/testw90_example03/silicon.win b/test-suite/tests/testw90_example03/silicon.win index 5c3d0b07d..784500378 100644 --- a/test-suite/tests/testw90_example03/silicon.win +++ b/test-suite/tests/testw90_example03/silicon.win @@ -1,4 +1,4 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 use_ws_distance = .false. search_shells=12 @@ -13,17 +13,17 @@ num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -39,70 +39,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 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Kpoints - - diff --git a/test-suite/tests/testw90_example03_labelinfo/Makefile b/test-suite/tests/testw90_example03_labelinfo/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testw90_example03_labelinfo/Makefile +++ b/test-suite/tests/testw90_example03_labelinfo/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testw90_example03_labelinfo/silicon.amn b/test-suite/tests/testw90_example03_labelinfo/silicon.amn index f6072d95b..449486666 100644 --- a/test-suite/tests/testw90_example03_labelinfo/silicon.amn +++ b/test-suite/tests/testw90_example03_labelinfo/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 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62 3.98562776588276 + 5 62 7.69294778467577 + 6 62 10.6429966595087 + 7 62 11.9998402039725 + 8 62 12.1684354200969 + 9 62 16.4170624477350 + 10 62 16.7865747885241 + 11 62 18.4374166232129 + 12 62 18.9069432425687 + 1 63 -3.73943087990984 + 2 63 0.740639425808377 + 3 63 2.38949937902047 + 4 63 4.88127893056905 + 5 63 8.66010488486142 + 6 63 11.0455014794720 + 7 63 11.3361307703604 + 8 63 12.3817608472501 + 9 63 12.6688435755154 + 10 63 15.8695331930024 + 11 63 18.7873875208469 + 12 63 19.4364239586863 + 1 64 -5.00835175674957 + 2 64 2.27542882218499 + 3 64 5.45827284202602 + 4 64 5.45827284202612 + 5 64 8.27965685312538 + 6 64 9.74578558869845 + 7 64 9.74578563277625 + 8 64 13.1510839535442 + 9 64 13.4400895849829 + 10 64 13.4400906994352 + 11 64 15.1021144733181 + 12 64 17.9823975464143 diff --git a/test-suite/tests/testw90_example03_labelinfo/silicon.win b/test-suite/tests/testw90_example03_labelinfo/silicon.win index abe4a15da..b29e534d4 100644 --- a/test-suite/tests/testw90_example03_labelinfo/silicon.win +++ b/test-suite/tests/testw90_example03_labelinfo/silicon.win @@ -1,4 +1,4 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 use_ws_distance = .false. search_shells=12 @@ -13,19 +13,19 @@ num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections + +Begin Projections +Si : sp3 +End Projections bands_plot: true - + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 L 0.50000 0.50000 0.5000 end kpoint_path @@ -42,70 +42,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 End Kpoints - - diff --git a/test-suite/tests/testw90_example03_optmem/Makefile b/test-suite/tests/testw90_example03_optmem/Makefile index c1fbf97ab..eb0fdcb10 100644 --- a/test-suite/tests/testw90_example03_optmem/Makefile +++ b/test-suite/tests/testw90_example03_optmem/Makefile @@ -1,4 +1,4 @@ -all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) %.chk: %.chk.fmt.bz2 $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) diff --git a/test-suite/tests/testw90_example03_optmem/benchmark.out.default.inp=silicon.win b/test-suite/tests/testw90_example03_optmem/benchmark.out.default.inp=silicon.win index 4a4737357..92d45563d 100644 --- a/test-suite/tests/testw90_example03_optmem/benchmark.out.default.inp=silicon.win +++ b/test-suite/tests/testw90_example03_optmem/benchmark.out.default.inp=silicon.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 6Jan2018 at 17:52:24 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) @@ -117,21 +117,21 @@ b_1 -1.164070 -1.164070 1.164070 b_2 1.164070 1.164070 1.164070 b_3 -1.164070 1.164070 -1.164070 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Si 1 -0.25000 0.75000 -0.25000 | 1.34940 1.34940 1.34940 | | Si 2 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 8 | | Number of input Bloch states : 12 | @@ -215,7 +215,7 @@ | 3 -0.291018 0.291018 -0.291018 | | 4 -0.291018 0.291018 0.291018 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.095 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -225,7 +225,7 @@ | Wannierise: 1.04 Mb | | plot_wannier: 1.04 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... @@ -244,15 +244,15 @@ +----------------------------------------------------------------------------+ Number of target bands to extract: 8 - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_example03_optmem/silicon.amn b/test-suite/tests/testw90_example03_optmem/silicon.amn index f6072d95b..449486666 100644 --- a/test-suite/tests/testw90_example03_optmem/silicon.amn +++ b/test-suite/tests/testw90_example03_optmem/silicon.amn @@ -1,5 +1,5 @@ Created on 25Feb2006 at 11:03:51 - 12 64 8 + 12 64 8 1 1 1 -315.325490567895 -503.972348172530 2 1 1 892.950763763228 76.260721634836 3 1 1 -1.817901199005 199.674481480512 diff --git a/test-suite/tests/testw90_example03_optmem/silicon.eig b/test-suite/tests/testw90_example03_optmem/silicon.eig index 5f1459e2e..c3d6c88ee 100644 --- a/test-suite/tests/testw90_example03_optmem/silicon.eig +++ b/test-suite/tests/testw90_example03_optmem/silicon.eig @@ -1,768 +1,768 @@ - 1 1 -5.82184795595698 - 2 1 6.22851352806726 - 3 1 6.22851352806730 - 4 1 6.22851352806730 - 5 1 8.79933035559658 - 6 1 8.79933054461364 - 7 1 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3.98562776588280 + 5 57 7.69294775408652 + 6 57 10.6429966635099 + 7 57 11.9998402147153 + 8 57 12.1684353690102 + 9 57 16.4170629511621 + 10 57 16.7865756763384 + 11 57 18.4374167340213 + 12 57 18.9069222608902 + 1 58 -1.43169117082054 + 2 58 -1.43169112471621 + 3 58 2.27881757785554 + 4 58 2.27881759974402 + 5 58 10.4452472071747 + 6 58 10.4452473122113 + 7 58 11.2601968231439 + 8 58 11.2601977330238 + 9 58 16.8207289523567 + 10 58 16.8207317950439 + 11 58 19.2914401447857 + 12 58 19.2914472394944 + 1 59 -3.05045169611992 + 2 59 -0.179754015032004 + 3 59 2.62414263207367 + 4 59 3.98562776588279 + 5 59 7.69294778240200 + 6 59 10.6429966899827 + 7 59 11.9998402235586 + 8 59 12.1684354286905 + 9 59 16.4170628495939 + 10 59 16.7865752083054 + 11 59 18.4374169477112 + 12 59 18.9069213958311 + 1 60 -3.73943087990982 + 2 60 0.740639425808404 + 3 60 2.38949937902044 + 4 60 4.88127893056906 + 5 60 8.66010493082112 + 6 60 11.0455016444359 + 7 60 11.3361307390958 + 8 60 12.3817609566385 + 9 60 12.6688435561049 + 10 60 15.8695320676787 + 11 60 18.7873873442651 + 12 60 19.4370428488266 + 1 61 -4.72244189801320 + 2 61 2.73996627981101 + 3 61 4.30453541765202 + 4 61 4.30453541765205 + 5 61 7.30773542976948 + 6 61 9.31799853652970 + 7 61 12.0159929140504 + 8 61 12.0159934003392 + 9 61 14.3183801900750 + 10 61 15.2145883210391 + 11 61 17.5532045951908 + 12 61 19.2294900883511 + 1 62 -3.05045169611991 + 2 62 -0.179754015031965 + 3 62 2.62414263207369 + 4 62 3.98562776588276 + 5 62 7.69294778467577 + 6 62 10.6429966595087 + 7 62 11.9998402039725 + 8 62 12.1684354200969 + 9 62 16.4170624477350 + 10 62 16.7865747885241 + 11 62 18.4374166232129 + 12 62 18.9069432425687 + 1 63 -3.73943087990984 + 2 63 0.740639425808377 + 3 63 2.38949937902047 + 4 63 4.88127893056905 + 5 63 8.66010488486142 + 6 63 11.0455014794720 + 7 63 11.3361307703604 + 8 63 12.3817608472501 + 9 63 12.6688435755154 + 10 63 15.8695331930024 + 11 63 18.7873875208469 + 12 63 19.4364239586863 + 1 64 -5.00835175674957 + 2 64 2.27542882218499 + 3 64 5.45827284202602 + 4 64 5.45827284202612 + 5 64 8.27965685312538 + 6 64 9.74578558869845 + 7 64 9.74578563277625 + 8 64 13.1510839535442 + 9 64 13.4400895849829 + 10 64 13.4400906994352 + 11 64 15.1021144733181 + 12 64 17.9823975464143 diff --git a/test-suite/tests/testw90_example03_optmem/silicon.win b/test-suite/tests/testw90_example03_optmem/silicon.win index 72ccb8cda..20a389640 100644 --- a/test-suite/tests/testw90_example03_optmem/silicon.win +++ b/test-suite/tests/testw90_example03_optmem/silicon.win @@ -1,4 +1,4 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 use_ws_distance = .false. search_shells=12 @@ -15,17 +15,17 @@ optimisation = 0 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -41,70 +41,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 End Kpoints - - diff --git a/test-suite/tests/testw90_example04/benchmark.out.default.inp=copper.win b/test-suite/tests/testw90_example04/benchmark.out.default.inp=copper.win index 236a48ec1..c6f633119 100644 --- a/test-suite/tests/testw90_example04/benchmark.out.default.inp=copper.win +++ b/test-suite/tests/testw90_example04/benchmark.out.default.inp=copper.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 13Sep2016 at 16:31:54 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,20 +99,20 @@ b_1 -1.740472 -1.740472 1.740472 b_2 1.740472 1.740472 1.740472 b_3 -1.740472 1.740472 -1.740472 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Cu 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 7 | | Number of input Bloch states : 12 | @@ -196,7 +196,7 @@ | 3 -0.435118 0.435118 -0.435118 | | 4 -0.435118 0.435118 0.435118 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -205,7 +205,7 @@ | Wannierise: 1.21 Mb | | plot_wannier: 1.21 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.096 (sec) @@ -225,15 +225,15 @@ +----------------------------------------------------------------------------+ Number of target bands to extract: 7 - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_example04/copper.win b/test-suite/tests/testw90_example04/copper.win index 61fbd343b..d11f8b7ad 100644 --- a/test-suite/tests/testw90_example04/copper.win +++ b/test-suite/tests/testw90_example04/copper.win @@ -1,9 +1,9 @@ num_bands = 12 - num_wann = 7 - num_iter = 200 + num_wann = 7 + num_iter = 200 use_ws_distance = .false. search_shells=12 - + dis_win_max = 38.0 dis_froz_max = 13.0 dis_num_iter = 60 @@ -21,7 +21,7 @@ end unit_cell_cart begin atoms_frac Cu 0.00 0.00 0.00 end atoms_frac - + begin projections Cu:d f=0.25,0.25,0.25:s @@ -43,69 +43,68 @@ end kpoint_path mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/test-suite/tests/testw90_example05/benchmark.out.default.inp=diamond.win b/test-suite/tests/testw90_example05/benchmark.out.default.inp=diamond.win index 3d3c96adb..1f589b080 100644 --- a/test-suite/tests/testw90_example05/benchmark.out.default.inp=diamond.win +++ b/test-suite/tests/testw90_example05/benchmark.out.default.inp=diamond.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 13Sep2016 at 18:29:42 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,21 +99,21 @@ b_1 -1.946476 -1.946476 1.946476 b_2 1.946476 1.946476 1.946476 b_3 -1.946476 1.946476 -1.946476 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | C 1 -0.12500 -0.12500 -0.12500 | 0.40350 -0.40350 -0.40350 | | C 2 0.12500 0.12500 0.12500 | -0.40350 0.40350 0.40350 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -198,7 +198,7 @@ | 3 -0.486619 0.486619 -0.486619 | | 4 -0.486619 0.486619 0.486619 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -206,7 +206,7 @@ | Wannierise: 0.42 Mb | | plot_wannier: 0.42 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.096 (sec) @@ -480,7 +480,7 @@ Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000001 Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000002 Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000002 - + Time for plotting 2.076 (sec) Total Execution Time 2.240 (sec) diff --git a/test-suite/tests/testw90_example05/diamond.amn b/test-suite/tests/testw90_example05/diamond.amn index 5d75f3079..10229028a 100644 --- a/test-suite/tests/testw90_example05/diamond.amn +++ b/test-suite/tests/testw90_example05/diamond.amn @@ -1,4 +1,4 @@ - Created on 30Mar2017 at 20:51:34 + Created on 30Mar2017 at 20:51:34 4 64 4 1 1 1 0.931982962380 -0.303550132603 2 1 1 -0.018438016679 -0.114927255018 diff --git a/test-suite/tests/testw90_example05/diamond.mmn b/test-suite/tests/testw90_example05/diamond.mmn index 553549f85..23216de74 100644 --- a/test-suite/tests/testw90_example05/diamond.mmn +++ b/test-suite/tests/testw90_example05/diamond.mmn @@ -1,4 +1,4 @@ - Created on 30Mar2017 at 20:51:41 + Created on 30Mar2017 at 20:51:41 4 64 8 1 2 0 0 0 -0.374409839557 0.924485306951 diff --git a/test-suite/tests/testw90_example05/diamond.win b/test-suite/tests/testw90_example05/diamond.win index 155b66370..acf7dd17d 100644 --- a/test-suite/tests/testw90_example05/diamond.win +++ b/test-suite/tests/testw90_example05/diamond.win @@ -1,4 +1,4 @@ -num_wann = 4 +num_wann = 4 num_iter = 20 use_ws_distance = .false. search_shells=12 diff --git a/test-suite/tests/testw90_example07/benchmark.out.default.inp=silane.win b/test-suite/tests/testw90_example07/benchmark.out.default.inp=silane.win index f4aacbbb1..b831a8873 100644 --- a/test-suite/tests/testw90_example07/benchmark.out.default.inp=silane.win +++ b/test-suite/tests/testw90_example07/benchmark.out.default.inp=silane.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 14Sep2016 at 14:16:20 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,7 +99,7 @@ b_1 0.989458 0.000000 0.000000 b_2 0.000000 0.989458 0.000000 b_3 0.000000 0.000000 0.989458 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -109,14 +109,14 @@ | H 3 -0.16638 0.16638 -0.16638 | -1.05655 1.05655 -1.05655 | | H 4 -0.16638 -0.16638 0.16638 | -1.05655 -1.05655 1.05655 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 1 x 1 x 1 Total points = 1 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -190,7 +190,7 @@ | 2 0.000000 0.989458 0.000000 | | 3 0.000000 0.000000 0.989458 | +----------------------------------------------------------------------------+ - + +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ @@ -202,7 +202,7 @@ | 2 0.000000 0.989458 0.000000 1.021422 | | 3 0.000000 0.000000 0.989458 1.021422 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -210,7 +210,7 @@ | Wannierise: 0.01 Mb | | plot_wannier: 0.01 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.004 (sec) diff --git a/test-suite/tests/testw90_example07/silane.amn b/test-suite/tests/testw90_example07/silane.amn index e47699a88..b2c843ae4 100644 --- a/test-suite/tests/testw90_example07/silane.amn +++ b/test-suite/tests/testw90_example07/silane.amn @@ -1,4 +1,4 @@ - Created on 30Mar2017 at 20:56:17 + Created on 30Mar2017 at 20:56:17 4 1 4 1 1 1 0.415069221835 0.000000000000 2 1 1 -0.291937358218 0.000000000000 diff --git a/test-suite/tests/testw90_example07/silane.mmn b/test-suite/tests/testw90_example07/silane.mmn index ce7719b04..c6469f68f 100644 --- a/test-suite/tests/testw90_example07/silane.mmn +++ b/test-suite/tests/testw90_example07/silane.mmn @@ -1,4 +1,4 @@ - Created on 30Mar2017 at 20:56:19 + Created on 30Mar2017 at 20:56:19 4 1 3 1 1 1 0 0 0.713290890104 0.000000098216 diff --git a/test-suite/tests/testw90_example07/silane.win b/test-suite/tests/testw90_example07/silane.win index 08481d17e..2f17517ba 100644 --- a/test-suite/tests/testw90_example07/silane.win +++ b/test-suite/tests/testw90_example07/silane.win @@ -1,4 +1,4 @@ -num_wann = 4 +num_wann = 4 num_iter = 20 use_ws_distance = .false. search_shells=12 @@ -22,7 +22,7 @@ bohr 0.0 0.0 12.0 end unit_cell_cart -mp_grid : 1 1 1 +mp_grid : 1 1 1 gamma_only : true begin kpoints diff --git a/test-suite/tests/testw90_example11_1/benchmark.out.default.inp=silicon.win b/test-suite/tests/testw90_example11_1/benchmark.out.default.inp=silicon.win index 1ddbdc095..442c4bace 100644 --- a/test-suite/tests/testw90_example11_1/benchmark.out.default.inp=silicon.win +++ b/test-suite/tests/testw90_example11_1/benchmark.out.default.inp=silicon.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 14Oct2018 at 10:52:05 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with serial executable) @@ -117,7 +117,7 @@ b_1 -0.615999 -0.615999 0.615999 b_2 0.615999 0.615999 0.615999 b_3 -0.615999 0.615999 -0.615999 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Bohr) | +----------------------------------------------------------------------------+ @@ -127,7 +127,7 @@ ----------- PROJECTIONS ----------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -144,11 +144,11 @@ | 0.00 0.00 0.00 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.00 0.00 0.00 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + -------------------- SELECTED PROJECTIONS -------------------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -157,13 +157,13 @@ | -0.12 0.38 -0.12 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | -0.12 -0.12 -0.12 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - + *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Bohr^-1) | +----------------------------------------------------------------------------+ @@ -232,8 +232,8 @@ | 63 0.75000 0.75000 0.50000 | -0.30800 0.30800 0.61600 | | 64 0.75000 0.75000 0.75000 | -0.46200 0.46200 0.46200 | *----------------------------------------------------------------------------* - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of Objective Wannier Functions : 4 | @@ -319,7 +319,7 @@ | 3 -0.154000 -0.154000 0.154000 | | 4 -0.154000 0.154000 0.154000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.355 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -334,7 +334,7 @@ | However, this will result in more i/o and slow down the calculation | | plot_wannier: 0.47 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... @@ -432,15 +432,15 @@ | 64 4 4 1 | +----------------------------------------------------------------------------+ - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_example11_1/silicon.amn b/test-suite/tests/testw90_example11_1/silicon.amn index 0c33b1573..1a358f84c 100644 --- a/test-suite/tests/testw90_example11_1/silicon.amn +++ b/test-suite/tests/testw90_example11_1/silicon.amn @@ -1,4 +1,4 @@ - Created on 13Oct2018 at 15: 7:15 + Created on 13Oct2018 at 15: 7:15 12 64 12 1 1 1 -0.760665615331 -0.267100842838 2 1 1 -0.054564041698 0.362517413856 diff --git a/test-suite/tests/testw90_example11_1/silicon.mmn b/test-suite/tests/testw90_example11_1/silicon.mmn index 5d2fa1c2d..9956f87c0 100644 --- a/test-suite/tests/testw90_example11_1/silicon.mmn +++ b/test-suite/tests/testw90_example11_1/silicon.mmn @@ -1,4 +1,4 @@ - Created on 13Oct2018 at 15: 7:41 + Created on 13Oct2018 at 15: 7:41 12 64 8 1 2 0 0 0 0.689061917834 -0.716904882255 diff --git a/test-suite/tests/testw90_example11_1/silicon.win b/test-suite/tests/testw90_example11_1/silicon.win index 45492cb0e..580e6dbdd 100644 --- a/test-suite/tests/testw90_example11_1/silicon.win +++ b/test-suite/tests/testw90_example11_1/silicon.win @@ -55,7 +55,7 @@ end atoms_frac !! begin kpoint_path !! L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 !! G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 !! K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 !! end kpoint_path @@ -70,68 +70,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/tests/testw90_example11_2/benchmark.out.default.inp=silicon.win b/test-suite/tests/testw90_example11_2/benchmark.out.default.inp=silicon.win index 1c7dc127e..0fe578ab0 100644 --- a/test-suite/tests/testw90_example11_2/benchmark.out.default.inp=silicon.win +++ b/test-suite/tests/testw90_example11_2/benchmark.out.default.inp=silicon.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 14Oct2018 at 10:46:37 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with serial executable) @@ -117,7 +117,7 @@ b_1 -0.615999 -0.615999 0.615999 b_2 0.615999 0.615999 0.615999 b_3 -0.615999 0.615999 -0.615999 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Bohr) | +----------------------------------------------------------------------------+ @@ -127,7 +127,7 @@ ----------- PROJECTIONS ----------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -144,11 +144,11 @@ | 0.00 0.00 0.00 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.00 0.00 0.00 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + -------------------- SELECTED PROJECTIONS -------------------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -157,13 +157,13 @@ | 0.00 0.00 0.00 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.00 0.00 0.00 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - + *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Bohr^-1) | +----------------------------------------------------------------------------+ @@ -232,8 +232,8 @@ | 63 0.75000 0.75000 0.50000 | -0.30800 0.30800 0.61600 | | 64 0.75000 0.75000 0.75000 | -0.46200 0.46200 0.46200 | *----------------------------------------------------------------------------* - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 8 | | Number of Objective Wannier Functions : 8 | @@ -319,7 +319,7 @@ | 3 -0.154000 -0.154000 0.154000 | | 4 -0.154000 0.154000 0.154000 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.354 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -334,7 +334,7 @@ | However, this will result in more i/o and slow down the calculation | | plot_wannier: 1.54 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... @@ -432,15 +432,15 @@ | 64 11 4 1 | +----------------------------------------------------------------------------+ - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_example11_2/silicon.amn b/test-suite/tests/testw90_example11_2/silicon.amn index 0c33b1573..1a358f84c 100644 --- a/test-suite/tests/testw90_example11_2/silicon.amn +++ b/test-suite/tests/testw90_example11_2/silicon.amn @@ -1,4 +1,4 @@ - Created on 13Oct2018 at 15: 7:15 + Created on 13Oct2018 at 15: 7:15 12 64 12 1 1 1 -0.760665615331 -0.267100842838 2 1 1 -0.054564041698 0.362517413856 diff --git a/test-suite/tests/testw90_example11_2/silicon.mmn b/test-suite/tests/testw90_example11_2/silicon.mmn index 5d2fa1c2d..9956f87c0 100644 --- a/test-suite/tests/testw90_example11_2/silicon.mmn +++ b/test-suite/tests/testw90_example11_2/silicon.mmn @@ -1,4 +1,4 @@ - Created on 13Oct2018 at 15: 7:41 + Created on 13Oct2018 at 15: 7:41 12 64 8 1 2 0 0 0 0.689061917834 -0.716904882255 diff --git a/test-suite/tests/testw90_example11_2/silicon.win b/test-suite/tests/testw90_example11_2/silicon.win index 89adf25fa..5155fe1ce 100644 --- a/test-suite/tests/testw90_example11_2/silicon.win +++ b/test-suite/tests/testw90_example11_2/silicon.win @@ -55,7 +55,7 @@ end atoms_frac !! begin kpoint_path !! L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 !! G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 !! K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 !! end kpoint_path @@ -70,68 +70,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/test-suite/tests/testw90_example21_As_sp/GaAs.amn b/test-suite/tests/testw90_example21_As_sp/GaAs.amn index c6c349db9..7ca67102a 100644 --- a/test-suite/tests/testw90_example21_As_sp/GaAs.amn +++ b/test-suite/tests/testw90_example21_As_sp/GaAs.amn @@ -1,4 +1,4 @@ - Created on 20Dec2016 at 17:38:28 + Created on 20Dec2016 at 17:38:28 4 64 4 1 1 1 0.508163674002 0.645228618144 2 1 1 0.000000004080 -0.000000002121 diff --git a/test-suite/tests/testw90_example21_As_sp/GaAs.dmn b/test-suite/tests/testw90_example21_As_sp/GaAs.dmn index 6bfc80162..c6e17cfce 100644 --- a/test-suite/tests/testw90_example21_As_sp/GaAs.dmn +++ b/test-suite/tests/testw90_example21_As_sp/GaAs.dmn @@ -1,6 +1,6 @@ - Created on 29Dec2016 at 11:30:28 + Created on 29Dec2016 at 11:30:28 4 24 10 64 - + 1 2 3 4 2 5 6 7 3 6 8 9 4 7 9 5 2 5 6 7 5 4 7 9 6 7 9 10 7 9 @@ -8,49 +8,49 @@ 8 9 3 6 9 10 6 7 4 7 9 5 7 9 10 6 9 10 6 7 5 6 7 2 - + 1 2 3 4 6 7 8 11 12 28 - + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - + 2 5 64 17 64 17 2 5 17 64 5 2 5 2 17 64 2 64 5 17 2 17 5 64 - + 3 9 43 33 43 33 3 9 33 43 9 3 9 3 33 43 3 43 9 33 3 33 9 43 - + 4 13 22 49 22 49 4 13 49 22 13 4 13 4 49 22 4 22 13 49 4 49 13 22 - + 6 6 16 16 52 18 18 52 21 61 21 61 6 6 16 16 18 52 52 18 61 21 21 61 - + 7 10 59 32 47 34 19 56 37 44 25 62 10 7 32 59 19 47 56 34 62 37 25 44 - + 8 14 38 48 26 50 20 60 53 23 29 63 14 8 48 38 20 26 60 50 63 53 29 23 - + 11 11 11 11 35 35 35 35 41 41 41 41 11 11 11 11 35 35 35 35 41 41 41 41 - + 12 15 54 27 30 51 36 39 57 24 45 42 15 12 27 54 36 30 39 51 42 57 45 24 - + 28 58 58 28 31 55 31 55 40 40 46 46 31 55 31 55 40 46 40 46 58 58 28 28 - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -67,7 +67,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -84,7 +84,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -3.8148561697E-17, 0.0000000000E+00) @@ -101,7 +101,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( 1.5259424679E-16, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -4.3598356225E-17, 0.0000000000E+00) @@ -118,7 +118,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( -1.5259424679E-16, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -135,7 +135,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -152,7 +152,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) @@ -169,7 +169,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( -2.7248972641E-17, 0.0000000000E+00) ( -6.5397534338E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -186,7 +186,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -203,7 +203,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -6.5397534338E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -220,7 +220,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 5.4497945281E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -237,7 +237,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -254,7 +254,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -7.6297123394E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -271,7 +271,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -288,7 +288,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -1.3079506868E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -305,7 +305,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 4.3598356225E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -322,7 +322,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( -4.3598356225E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -339,7 +339,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -356,7 +356,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( 3.2698767169E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -373,7 +373,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -5.4497945281E-18, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) @@ -390,7 +390,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 8.1746917922E-18, 0.0000000000E+00) @@ -407,7 +407,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) @@ -424,7 +424,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -441,7 +441,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 2.7248972641E-18, 0.0000000000E+00) @@ -458,7 +458,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( 8.7196712450E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -475,7 +475,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -492,7 +492,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( -1.3348146850E-33, 2.1799178113E-17) ( -2.3359256987E-33, 3.8148561697E-17) @@ -509,7 +509,7 @@ ( 6.6740734249E-34, -1.0899589056E-17) ( 9.3437027949E-33, -1.5259424679E-16) ( 6.1232339957E-17, -1.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -4.3598356225E-17, 0.0000000000E+00) @@ -526,7 +526,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( -1.5259424679E-16, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( 6.6740734249E-34, -1.0899589056E-17) ( 0.0000000000E+00, 0.0000000000E+00) @@ -543,7 +543,7 @@ ( 6.1232339957E-17, -1.0000000000E+00) ( 1.3348146850E-33, -2.1799178113E-17) ( -5.3392587399E-33, 8.7196712450E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -560,7 +560,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) @@ -577,7 +577,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( -2.7248972641E-17, 0.0000000000E+00) ( -6.5397534338E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -594,7 +594,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -611,7 +611,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -6.5397534338E-17, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 6.6740734249E-34, -1.0899589056E-17) @@ -628,7 +628,7 @@ ( -4.0044440549E-33, 6.5397534338E-17) ( -6.1232339957E-17, 1.0000000000E+00) ( 3.3370367124E-33, -5.4497945281E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -645,7 +645,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -662,7 +662,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -7.6297123394E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -679,7 +679,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -696,7 +696,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -1.3079506868E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -713,7 +713,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 4.3598356225E-17, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( -1.3348146850E-33, 2.1799178113E-17) ( 4.0044440549E-33, -6.5397534338E-17) @@ -730,7 +730,7 @@ ( 6.6740734249E-34, -1.0899589056E-17) ( -6.1232339957E-17, 1.0000000000E+00) ( -2.6696293700E-33, 4.3598356225E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -747,7 +747,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -1.3348146850E-33, 2.1799178113E-17) @@ -764,7 +764,7 @@ ( -4.0044440549E-33, 6.5397534338E-17) ( 2.0022220275E-33, -3.2698767169E-17) ( 6.1232339957E-17, -1.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -781,7 +781,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -5.4497945281E-18, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - 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+ ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1002,7 +1002,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1019,7 +1019,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -6.5397534338E-17, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 0.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, -1.3348146850E-33) @@ -1036,7 +1036,7 @@ ( 6.5397534338E-17, 8.0088881099E-33) ( 1.0000000000E+00, 1.2246467991E-16) ( -5.4497945281E-17, -6.6740734249E-33) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -1053,7 +1053,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1070,7 +1070,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -7.6297123394E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -1087,7 +1087,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -1104,7 +1104,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -1.3079506868E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -1121,7 +1121,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 4.3598356225E-17, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 2.1799178113E-17, 2.6696293700E-33) ( -6.5397534338E-17, -8.0088881099E-33) @@ -1138,7 +1138,7 @@ ( -1.0899589056E-17, -1.3348146850E-33) ( 1.0000000000E+00, 1.2246467991E-16) ( 4.3598356225E-17, 5.3392587399E-33) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -1155,7 +1155,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 0.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 2.6696293700E-33) @@ -1172,7 +1172,7 @@ ( 6.5397534338E-17, 8.0088881099E-33) ( -3.2698767169E-17, -4.0044440549E-33) ( -1.0000000000E+00, -1.2246467991E-16) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1189,7 +1189,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -5.4497945281E-18, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) @@ -1206,7 +1206,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 8.1746917922E-18, 0.0000000000E+00) @@ -1223,7 +1223,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) @@ -1240,7 +1240,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -1257,7 +1257,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( -1.0899589056E-17, -1.3348146850E-33) ( -2.7248972641E-18, -3.3370367124E-34) @@ -1274,7 +1274,7 @@ ( -1.0000000000E+00, -1.2246467991E-16) ( -8.7196712450E-17, -1.0678517480E-32) ( -1.6349383584E-17, -2.0022220275E-33) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -1291,7 +1291,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -1308,7 +1308,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( -1.8369701987E-16, 1.0000000000E+00) ( 4.0044440549E-33, -2.1799178113E-17) ( 7.0077770961E-33, -3.8148561697E-17) @@ -1325,7 +1325,7 @@ ( -2.0022220275E-33, 1.0899589056E-17) ( -2.8031108385E-32, 1.5259424679E-16) ( -1.8369701987E-16, 1.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -4.3598356225E-17, 0.0000000000E+00) @@ -1342,7 +1342,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( -1.5259424679E-16, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( -1.8369701987E-16, 1.0000000000E+00) ( -2.0022220275E-33, 1.0899589056E-17) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1359,7 +1359,7 @@ ( -1.8369701987E-16, 1.0000000000E+00) ( -4.0044440549E-33, 2.1799178113E-17) ( 1.6017776220E-32, -8.7196712450E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -1376,7 +1376,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) @@ -1393,7 +1393,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( -2.7248972641E-17, 0.0000000000E+00) ( -6.5397534338E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1410,7 +1410,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1427,7 +1427,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -6.5397534338E-17, 0.0000000000E+00) - + ( -1.8369701987E-16, 1.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.0022220275E-33, 1.0899589056E-17) @@ -1444,7 +1444,7 @@ ( 1.2013332165E-32, -6.5397534338E-17) ( 1.8369701987E-16, -1.0000000000E+00) ( -1.0011110137E-32, 5.4497945281E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -1461,7 +1461,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1478,7 +1478,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -7.6297123394E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -1495,7 +1495,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -1512,7 +1512,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -1.3079506868E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -1529,7 +1529,7 @@ ( 1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( 4.3598356225E-17, 0.0000000000E+00) - + ( -1.8369701987E-16, 1.0000000000E+00) ( 4.0044440549E-33, -2.1799178113E-17) ( -1.2013332165E-32, 6.5397534338E-17) @@ -1546,7 +1546,7 @@ ( -2.0022220275E-33, 1.0899589056E-17) ( 1.8369701987E-16, -1.0000000000E+00) ( 8.0088881099E-33, -4.3598356225E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -1563,7 +1563,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( -1.8369701987E-16, 1.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 4.0044440549E-33, -2.1799178113E-17) @@ -1580,7 +1580,7 @@ ( 1.2013332165E-32, -6.5397534338E-17) ( -6.0066660824E-33, 3.2698767169E-17) ( -1.8369701987E-16, 1.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1597,7 +1597,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -5.4497945281E-18, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) @@ -1614,7 +1614,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 8.1746917922E-18, 0.0000000000E+00) @@ -1631,7 +1631,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) @@ -1648,7 +1648,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -1665,7 +1665,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - 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+ ( 6.1232339957E-17, -1.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -1886,7 +1886,7 @@ ( 4.0044440549E-33, -6.5397534338E-17) ( 6.1232339957E-17, -1.0000000000E+00) ( -4.6718513974E-33, 7.6297123394E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -1903,7 +1903,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -1920,7 +1920,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -1.3079506868E-16, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( -1.3348146850E-33, 2.1799178113E-17) ( 4.0044440549E-33, -6.5397534338E-17) @@ -1937,7 +1937,7 @@ ( 6.6740734249E-34, -1.0899589056E-17) ( 6.1232339957E-17, -1.0000000000E+00) ( 2.6696293700E-33, -4.3598356225E-17) - 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+ ( 6.1232339957E-17, -1.0000000000E+00) ( 6.6740734249E-34, -1.0899589056E-17) ( 1.6685183562E-34, -2.7248972641E-18) @@ -2090,7 +2090,7 @@ ( 6.1232339957E-17, -1.0000000000E+00) ( 5.3392587399E-33, -8.7196712450E-17) ( 1.0011110137E-33, -1.6349383584E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -2107,7 +2107,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( -4.9048150753E-17, 0.0000000000E+00) @@ -2124,7 +2124,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 2.1799178113E-17, 2.6696293700E-33) ( 3.8148561697E-17, 4.6718513974E-33) @@ -2141,7 +2141,7 @@ ( -1.0899589056E-17, -1.3348146850E-33) ( -1.5259424679E-16, -1.8687405590E-32) ( -1.0000000000E+00, -1.2246467991E-16) - 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+ ( 6.1232339957E-17, -1.0000000000E+00) ( -6.6740734249E-34, 1.0899589056E-17) ( 0.0000000000E+00, 0.0000000000E+00) @@ -2226,7 +2226,7 @@ ( -6.1232339957E-17, 1.0000000000E+00) ( 3.3370367124E-34, -5.4497945281E-18) ( 4.0044440549E-33, -6.5397534338E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -2243,7 +2243,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -6.5397534338E-17, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 0.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, -1.3348146850E-33) @@ -2260,7 +2260,7 @@ ( 6.5397534338E-17, 8.0088881099E-33) ( 1.0000000000E+00, 1.2246467991E-16) ( -5.4497945281E-17, -6.6740734249E-33) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -2277,7 +2277,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -2294,7 +2294,7 @@ ( 4.0044440549E-33, -6.5397534338E-17) ( 6.1232339957E-17, -1.0000000000E+00) ( -4.6718513974E-33, 7.6297123394E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -2311,7 +2311,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -2328,7 +2328,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -1.3079506868E-16, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( -1.3348146850E-33, 2.1799178113E-17) ( 4.0044440549E-33, -6.5397534338E-17) @@ -2345,7 +2345,7 @@ ( 6.6740734249E-34, -1.0899589056E-17) ( 6.1232339957E-17, -1.0000000000E+00) ( 2.6696293700E-33, -4.3598356225E-17) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 2.1799178113E-17, 2.6696293700E-33) ( -6.5397534338E-17, -8.0088881099E-33) @@ -2362,7 +2362,7 @@ ( -1.0899589056E-17, -1.3348146850E-33) ( 1.0000000000E+00, 1.2246467991E-16) ( 4.3598356225E-17, 5.3392587399E-33) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.1799178113E-17, 0.0000000000E+00) @@ -2379,7 +2379,7 @@ ( 6.5397534338E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 0.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 2.6696293700E-33) @@ -2396,7 +2396,7 @@ ( 6.5397534338E-17, 8.0088881099E-33) ( -3.2698767169E-17, -4.0044440549E-33) ( -1.0000000000E+00, -1.2246467991E-16) - + ( 6.1232339957E-17, -1.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -2413,7 +2413,7 @@ ( 4.0044440549E-33, -6.5397534338E-17) ( -3.3370367124E-34, 5.4497945281E-18) ( -6.1232339957E-17, 1.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) @@ -2430,7 +2430,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( -6.6740734249E-34, 1.0899589056E-17) ( 5.0055550687E-34, -8.1746917922E-18) @@ -2447,7 +2447,7 @@ ( -6.1232339957E-17, 1.0000000000E+00) ( -5.3392587399E-33, 8.7196712450E-17) ( -6.6740734249E-34, 1.0899589056E-17) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) @@ -2464,7 +2464,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -2481,7 +2481,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - 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+ ( -1.0000000000E+00, -1.2246467991E-16) ( 0.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) @@ -3110,7 +3110,7 @@ ( -6.5397534338E-17, -8.0088881099E-33) ( -1.0000000000E+00, -1.2246467991E-16) ( 7.6297123394E-17, 9.3437027949E-33) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 7.6297123394E-17, 0.0000000000E+00) @@ -3127,7 +3127,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 2.1799178113E-17, 0.0000000000E+00) ( 6.5397534338E-17, 0.0000000000E+00) @@ -3144,7 +3144,7 @@ ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0000000000E+00, 0.0000000000E+00) ( -1.3079506868E-16, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 2.1799178113E-17, 2.6696293700E-33) ( -6.5397534338E-17, -8.0088881099E-33) @@ -3161,7 +3161,7 @@ ( -1.0899589056E-17, -1.3348146850E-33) ( -1.0000000000E+00, -1.2246467991E-16) ( -4.3598356225E-17, -5.3392587399E-33) - 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+ ( 1.0000000000E+00, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) @@ -3246,7 +3246,7 @@ ( -6.5397534338E-17, 0.0000000000E+00) ( -3.2698767169E-17, 0.0000000000E+00) ( -1.0000000000E+00, 0.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 1.0899589056E-17, 1.3348146850E-33) ( -8.1746917922E-18, -1.0011110137E-33) @@ -3263,7 +3263,7 @@ ( 1.0000000000E+00, 1.2246467991E-16) ( 8.7196712450E-17, 1.0678517480E-32) ( 1.0899589056E-17, 1.3348146850E-33) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) @@ -3280,7 +3280,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) - + ( 1.0000000000E+00, 0.0000000000E+00) ( -1.0899589056E-17, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) @@ -3297,7 +3297,7 @@ ( -1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-16, 0.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) - 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+ ( 6.1232339957E-17, -1.0000000000E+00) ( 0.0000000000E+00, 0.0000000000E+00) ( -2.0022220275E-33, 3.2698767169E-17) @@ -4062,7 +4062,7 @@ ( -4.0044440549E-33, 6.5397534338E-17) ( -2.0022220275E-33, 3.2698767169E-17) ( -6.1232339957E-17, 1.0000000000E+00) - + ( -1.0000000000E+00, -1.2246467991E-16) ( 1.0899589056E-17, 1.3348146850E-33) ( -8.1746917922E-18, -1.0011110137E-33) @@ -4079,7 +4079,7 @@ ( 1.0000000000E+00, 1.2246467991E-16) ( 8.7196712450E-17, 1.0678517480E-32) ( 1.0899589056E-17, 1.3348146850E-33) - + ( 1.0000000000E+00, 0.0000000000E+00) ( 1.0899589056E-17, 0.0000000000E+00) ( 5.4497945281E-18, 0.0000000000E+00) @@ -4096,7 +4096,7 @@ ( 1.0000000000E+00, 0.0000000000E+00) ( -8.7196712450E-17, 0.0000000000E+00) ( 1.6349383584E-17, 0.0000000000E+00) - + ( 6.1232339957E-17, -1.0000000000E+00) ( -6.6740734249E-34, 1.0899589056E-17) ( 6.6740734249E-34, -1.0899589056E-17) @@ -4113,7 +4113,7 @@ ( -6.1232339957E-17, 1.0000000000E+00) ( 6.6740734249E-33, -1.0899589056E-16) ( 0.0000000000E+00, 0.0000000000E+00) - 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+ ( -1.0000000000E+00, -7.2772654289E-17) ( 3.3154382674E-14, -6.7924235802E-14) ( 6.2782869032E-14, -5.3320312101E-14) @@ -7870,7 +7870,7 @@ ( -3.9562216449E-14, -1.0342851349E-13) ( -2.9871178384E-12, 4.0367315872E-12) ( -1.0000000000E+00, -2.3721404101E-17) - + ( 8.3464254382E-01, 5.5079199707E-01) ( -5.0234443457E-13, -3.0526519991E-12) ( 8.7267150873E-12, 9.1943143040E-12) @@ -7887,7 +7887,7 @@ ( 2.1523740336E-12, 1.6676474955E-12) ( -1.3020044603E-10, -1.5812817104E-11) ( 9.9446618025E-01, 1.0505720506E-01) - + ( -8.7509141123E-02, -9.9616371657E-01) ( 8.8968984320E-13, -2.9859589591E-12) ( -4.1876704789E-12, 1.1789628208E-11) @@ -7904,7 +7904,7 @@ ( 9.9395485922E-13, 2.6283393257E-12) ( -4.2411397712E-11, -1.1963886912E-10) ( 5.7636945395E-01, -8.1718923913E-01) - + ( -8.3464254382E-01, -5.5079199707E-01) ( 5.6208465977E-13, 3.0045804650E-12) ( -8.6524686294E-12, -9.2324297427E-12) @@ -7921,7 +7921,7 @@ ( -2.1470240659E-12, -1.7781938876E-12) ( 1.2634547703E-10, 1.9026763872E-11) ( -9.9446618025E-01, -1.0505720506E-01) - + ( 8.7509141123E-02, 9.9616371657E-01) ( -9.6469868422E-13, 3.0033779907E-12) ( 4.1190984101E-12, -1.1839164335E-11) @@ -7938,7 +7938,7 @@ ( -1.0481834818E-12, -2.5323662745E-12) ( 4.7027970039E-11, 1.2160785407E-10) ( -5.7636945395E-01, 8.1718923913E-01) - + ( 9.9189061694E-01, -1.2709446887E-01) ( -2.0392025112E-13, -4.9653941579E-13) ( -7.8817885161E-14, 1.2320572869E-11) @@ -7955,7 +7955,7 @@ ( 1.8641839058E-12, 1.4700638542E-12) ( 1.1308368784E-10, 1.3842120920E-10) ( -4.7431864600E-01, -8.8035323709E-01) - + ( -9.9189061694E-01, 1.2709446887E-01) ( 1.5023769970E-13, 4.4171945800E-13) ( 5.4785761710E-14, -1.2240715312E-11) @@ -7972,7 +7972,7 @@ ( -1.9729560470E-12, -1.4649270360E-12) ( -1.1272416609E-10, -1.4342969210E-10) ( 4.7431864600E-01, 8.8035323709E-01) - + ( -9.4505499654E-01, 3.2691138481E-01) ( 4.7170276456E-13, 1.0630503389E-13) ( -3.9817434828E-12, 1.1575071443E-11) @@ -7989,7 +7989,7 @@ ( -1.9268630647E-12, 1.0820721563E-12) ( 6.5655665906E-11, 1.7888331762E-10) ( 5.1146661093E-01, 8.5930315134E-01) - + ( 9.4505499654E-01, -3.2691138481E-01) ( -5.4492748844E-13, -8.2640729602E-14) ( 4.0296648784E-12, -1.1644447840E-11) @@ -8006,7 +8006,7 @@ ( 1.8834230397E-12, -9.8309163521E-13) ( -6.7615609104E-11, -1.7425834892E-10) ( -5.1146661093E-01, -8.5930315134E-01) - + ( 5.5079199707E-01, -8.3464254382E-01) ( -2.9981531603E-12, 5.0806076887E-13) ( 9.1739470985E-12, -8.6691441016E-12) @@ -8023,7 +8023,7 @@ ( -1.7207429576E-12, 2.0991882478E-12) ( 1.9351124548E-11, -1.2987774246E-10) ( -1.0505720506E-01, 9.9446618025E-01) - + ( -9.9616371657E-01, 8.7509141123E-02) ( -3.0315557695E-12, -9.1789550597E-13) ( 1.1848675168E-11, 4.1786092256E-12) @@ -8040,7 +8040,7 @@ ( -2.6071521237E-12, 1.0693096345E-12) ( 1.1831406379E-10, -4.5705210055E-11) ( 8.1718923913E-01, 5.7636945395E-01) - + ( -5.5079199707E-01, 8.3464254382E-01) ( 3.0577547128E-12, -5.5620539894E-13) ( -9.2502046937E-12, 8.7074613859E-12) @@ -8057,7 +8057,7 @@ ( 1.7257498285E-12, -2.2077042385E-12) ( -1.5492348720E-11, 1.2666673486E-10) ( 1.0505720506E-01, -9.9446618025E-01) - + ( 9.9616371657E-01, -8.7509141123E-02) ( 2.9570435962E-12, 9.3595250194E-13) ( -1.1780311657E-11, -4.1283934874E-12) @@ -8074,7 +8074,7 @@ ( 2.5552627431E-12, -9.7351123534E-13) ( -1.2293079558E-10, 4.3734604039E-11) ( -8.1718923913E-01, -5.7636945395E-01) - + ( 1.2709446887E-01, 9.9189061694E-01) ( 4.4120450482E-13, -2.0428556240E-13) ( -1.2268466688E-11, -1.0604290385E-13) @@ -8091,7 +8091,7 @@ ( 1.4145390787E-12, -1.9142112969E-12) ( 1.4074467068E-10, -1.1040467816E-10) ( -8.8035323709E-01, 4.7431864600E-01) - + ( -3.2691138481E-01, -9.4505499654E-01) ( -1.3017655579E-13, 5.2159543918E-13) ( -1.1632552674E-11, -3.9723173567E-12) @@ -8108,7 +8108,7 @@ ( 1.0122321134E-12, 1.9543778605E-12) ( 1.7754668668E-10, -6.8941715243E-11) ( 8.5930315134E-01, -5.1146661093E-01) - + ( -1.2709446887E-01, -9.9189061694E-01) ( -4.9510895692E-13, 1.4975037743E-13) ( 1.2291853150E-11, 2.7800343784E-14) @@ -8125,7 +8125,7 @@ ( -1.5210527353E-12, 1.9204391700E-12) ( -1.4110568608E-10, 1.1540941137E-10) ( 8.8035323709E-01, -4.7431864600E-01) - + ( 3.2691138481E-01, 9.4505499654E-01) ( 5.7754517343E-14, -4.9683974955E-13) ( 1.1585845807E-11, 4.0390485177E-12) @@ -8142,7 +8142,7 @@ ( -1.0551849334E-12, -1.8559518704E-12) ( -1.7558927512E-10, 6.4321450154E-11) ( -8.5930315134E-01, 5.1146661093E-01) - + ( 7.6992566276E-02, -9.9703166687E-01) ( -1.6343043040E-13, 9.4492998836E-14) ( 2.4555212219E-14, -2.8648834773E-13) @@ -8159,7 +8159,7 @@ ( 1.8728343925E-13, 8.5468628021E-14) ( -6.8508265876E-12, 3.2733043069E-12) ( 9.4398856503E-01, 3.2997816456E-01) - + ( -7.6992566276E-02, 9.9703166687E-01) ( 1.4484966075E-13, -2.0098884715E-14) ( 5.8272917368E-14, 2.8794626573E-13) @@ -8176,7 +8176,7 @@ ( -1.2400612793E-13, 4.6627306312E-15) ( 1.9278793177E-12, -2.2682610978E-12) ( -9.4398856503E-01, -3.2997816456E-01) - + ( 3.9729427108E-16, -1.0000000000E+00) ( 4.9649314245E-14, -1.7293720764E-14) ( -6.0098479174E-15, 5.7301536747E-14) @@ -8193,7 +8193,7 @@ ( -7.3017688490E-14, -2.9068701761E-14) ( 3.5124042399E-12, -5.2211153195E-13) ( -2.0586151429E-15, 1.0000000000E+00) - + ( 1.1989286010E-16, 1.0000000000E+00) ( -1.5295466425E-14, -5.1259909468E-14) ( -5.7331507128E-14, -2.4185656227E-15) diff --git a/test-suite/tests/testw90_example21_As_sp/GaAs.mmn b/test-suite/tests/testw90_example21_As_sp/GaAs.mmn index 73b7ab238..b46f61921 100644 --- a/test-suite/tests/testw90_example21_As_sp/GaAs.mmn +++ b/test-suite/tests/testw90_example21_As_sp/GaAs.mmn @@ -1,4 +1,4 @@ - Created on 20Dec2016 at 17:38:33 + Created on 20Dec2016 at 17:38:33 4 64 8 1 2 0 0 0 -0.652652239659 0.729618704741 diff --git a/test-suite/tests/testw90_example21_As_sp/GaAs.sym b/test-suite/tests/testw90_example21_As_sp/GaAs.sym index 671117242..645556c57 100644 --- a/test-suite/tests/testw90_example21_As_sp/GaAs.sym +++ b/test-suite/tests/testw90_example21_As_sp/GaAs.sym @@ -1,120 +1,120 @@ 24 - + 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 - + -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 diff --git a/test-suite/tests/testw90_example21_As_sp/GaAs.win b/test-suite/tests/testw90_example21_As_sp/GaAs.win index 43a1912fa..6e56dd52d 100644 --- a/test-suite/tests/testw90_example21_As_sp/GaAs.win +++ b/test-suite/tests/testw90_example21_As_sp/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 use_ws_distance = .false. search_shells=12 @@ -39,74 +39,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/test-suite/tests/testw90_example21_As_sp/benchmark.out.default.inp=GaAs.win b/test-suite/tests/testw90_example21_As_sp/benchmark.out.default.inp=GaAs.win index b4b3e066d..2e5d4433f 100644 --- a/test-suite/tests/testw90_example21_As_sp/benchmark.out.default.inp=GaAs.win +++ b/test-suite/tests/testw90_example21_As_sp/benchmark.out.default.inp=GaAs.win @@ -90,13 +90,13 @@ +---------------------------------------------------+ | Execution started on 29Dec2016 at 07:04:17 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -113,21 +113,21 @@ b_1 -1.111751 -1.111751 1.111751 b_2 1.111751 1.111751 1.111751 b_3 -1.111751 1.111751 -1.111751 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | As 1 0.25000 0.25000 0.25000 | -1.41290 1.41290 1.41290 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -206,7 +206,7 @@ | 3 -0.277938 0.277938 -0.277938 | | 4 -0.277938 0.277938 0.277938 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -214,7 +214,7 @@ | Wannierise: 0.42 Mb | | plot_wannier: 0.42 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.050 (sec) diff --git a/test-suite/tests/testw90_example26/benchmark.out.default.inp=gaas.win b/test-suite/tests/testw90_example26/benchmark.out.default.inp=gaas.win index 1bf519222..91aca7461 100644 --- a/test-suite/tests/testw90_example26/benchmark.out.default.inp=gaas.win +++ b/test-suite/tests/testw90_example26/benchmark.out.default.inp=gaas.win @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -92,39 +92,39 @@ +---------------------------------------------------+ | Execution started on 10Oct2018 at 10:32:13 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) - + ------ SYSTEM ------ - + Lattice Vectors (Ang) a_1 -2.825806 0.000000 2.825806 a_2 0.000000 2.825806 2.825806 a_3 -2.825806 2.825806 0.000000 - + Unit Cell Volume: 45.12915 (Ang^3) - + Reciprocal-Space Vectors (Ang^-1) b_1 -1.111751 -1.111751 1.111751 b_2 1.111751 1.111751 1.111751 b_3 -1.111751 1.111751 -1.111751 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | As 1 0.25000 0.25000 0.25000 | -1.41290 1.41290 1.41290 | *----------------------------------------------------------------------------* - + *----------------------------------------------------------------------------* | Wannier# Original Centres Constrained centres | +----------------------------------------------------------------------------+ @@ -133,10 +133,10 @@ ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of Objective Wannier Functions : 1 | @@ -217,7 +217,7 @@ | 3 -0.277938 0.277938 -0.277938 | | 4 -0.277938 0.277938 0.277938 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.028 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -226,7 +226,7 @@ | Wannierise: 0.42 Mb | | plot_wannier: 0.42 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... @@ -238,12 +238,12 @@ Writing checkpoint file gaas.chk... done - + *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV - + ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( -0.857524, 0.857524, 0.857524 ) 1.80463310 @@ -251,7 +251,7 @@ WF centre and spread 3 ( 0.857524, 0.857524, -0.857524 ) 1.80463311 WF centre and spread 4 ( -0.857524, -0.857524, -0.857524 ) 1.80463311 Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 7.21853243 - + 0 0.273E+01 0.0000000000 2.7299726937 0.00 <-- CONV O_D= 0.0000000 O_IOD= 2.7299727 O_TOT= 2.7299727 <-- SPRD ------------------------------------------------------------------------------ @@ -261,7 +261,7 @@ WF centre and spread 3 ( 0.857352, 0.862454, -0.857352 ) 1.84658331 WF centre and spread 4 ( -0.862454, -0.857352, -0.857352 ) 1.84658331 Sum of centres and spreads ( -0.001010, 0.001010, 0.001010 ) 7.24176492 - + 1 -0.884E-01 0.2093698260 2.6416176726 0.00 <-- CONV O_IOD= 2.6416177 O_D= 0.0000000 O_TOT= 2.6416177 <-- SPRD Delta: O_IOD= -0.1245020E+00 O_D= 0.0000000E+00 O_TOT= -0.8835502E-01 <-- DLTA @@ -272,7 +272,7 @@ Delta: O_IOD= -0.1245020E+00 O_D= 0.0000000E+00 O_TOT= -0.8835502E-01 <-- DLTA WF centre and spread 3 ( 0.857940, 0.873612, -0.857940 ) 1.93405439 WF centre and spread 4 ( -0.873612, -0.857940, -0.857940 ) 1.93405438 Sum of centres and spreads ( -0.003873, 0.003873, 0.003873 ) 7.41230271 - + 2 -0.678E-01 0.1671857056 2.5737982390 0.00 <-- CONV O_IOD= 2.5737982 O_D= 0.0000000 O_TOT= 2.5737982 <-- SPRD Delta: O_IOD= -0.1281685E+00 O_D= 0.0000000E+00 O_TOT= -0.6781943E-01 <-- DLTA @@ -283,7 +283,7 @@ Delta: O_IOD= -0.1281685E+00 O_D= 0.0000000E+00 O_TOT= -0.6781943E-01 <-- DLTA WF centre and spread 3 ( 0.875971, 0.904991, -0.875971 ) 2.19145859 WF centre and spread 4 ( -0.904991, -0.875971, -0.875971 ) 2.19145859 Sum of centres and spreads ( -0.010656, 0.010656, 0.010656 ) 8.10024800 - + 3 -0.123E+00 0.2328062477 2.4509333292 0.01 <-- CONV O_IOD= 2.4509333 O_D= 0.0000000 O_TOT= 2.4509333 <-- SPRD Delta: O_IOD= -0.2566031E-01 O_D= 0.0000000E+00 O_TOT= -0.1228649E+00 <-- DLTA @@ -294,7 +294,7 @@ Delta: O_IOD= -0.2566031E-01 O_D= 0.0000000E+00 O_TOT= -0.1228649E+00 <-- DLTA WF centre and spread 3 ( 0.981515, 0.960377, -0.981515 ) 2.57718759 WF centre and spread 4 ( -0.960377, -0.981515, -0.981515 ) 2.57718759 Sum of centres and spreads ( -0.014646, 0.014646, 0.014646 ) 9.56008072 - + 4 -0.153E+00 0.2801589721 2.2980243966 0.01 <-- CONV O_IOD= 2.2980244 O_D= 0.0000000 O_TOT= 2.2980244 <-- SPRD Delta: O_IOD= 0.1200872E+01 O_D= 0.0000000E+00 O_TOT= -0.1529089E+00 <-- DLTA @@ -305,7 +305,7 @@ Delta: O_IOD= 0.1200872E+01 O_D= 0.0000000E+00 O_TOT= -0.1529089E+00 <-- DLTA WF centre and spread 3 ( 0.992342, 0.963799, -0.992342 ) 2.54839612 WF centre and spread 4 ( -0.963799, -0.992342, -0.992342 ) 2.54839612 Sum of centres and spreads ( -0.017032, 0.017032, 0.017032 ) 9.32644621 - + 5 -0.195E+00 0.5498266615 2.1031008190 0.01 <-- CONV O_IOD= 2.1031008 O_D= 0.0000000 O_TOT= 2.1031008 <-- SPRD Delta: O_IOD= -0.2013825E-01 O_D= 0.0000000E+00 O_TOT= -0.1949236E+00 <-- DLTA @@ -316,7 +316,7 @@ Delta: O_IOD= -0.2013825E-01 O_D= 0.0000000E+00 O_TOT= -0.1949236E+00 <-- DLTA WF centre and spread 3 ( 1.020977, 0.975165, -1.020977 ) 2.49639070 WF centre and spread 4 ( -0.975165, -1.020977, -1.020977 ) 2.49639070 Sum of centres and spreads ( -0.025265, 0.025265, 0.025265 ) 9.09332163 - + 6 -0.190E+00 0.3356017036 1.9129812790 0.01 <-- CONV O_IOD= 1.9129813 O_D= 0.0000000 O_TOT= 1.9129813 <-- SPRD Delta: O_IOD= 0.2688227E+00 O_D= 0.0000000E+00 O_TOT= -0.1901195E+00 <-- DLTA @@ -327,7 +327,7 @@ Delta: O_IOD= 0.2688227E+00 O_D= 0.0000000E+00 O_TOT= -0.1901195E+00 <-- DLTA WF centre and spread 3 ( 1.038775, 0.984768, -1.038775 ) 2.50000837 WF centre and spread 4 ( -0.984768, -1.038775, -1.038775 ) 2.50000837 Sum of centres and spreads ( -0.030959, 0.030959, 0.030959 ) 9.06803923 - + 7 -0.941E-01 0.2980315124 1.8188577748 0.02 <-- CONV O_IOD= 1.8188578 O_D= 0.0000000 O_TOT= 1.8188578 <-- SPRD Delta: O_IOD= 0.1744998E+00 O_D= 0.0000000E+00 O_TOT= -0.9412350E-01 <-- DLTA @@ -338,7 +338,7 @@ Delta: O_IOD= 0.1744998E+00 O_D= 0.0000000E+00 O_TOT= -0.9412350E-01 <-- DLTA WF centre and spread 3 ( 1.059085, 0.994405, -1.059085 ) 2.53164875 WF centre and spread 4 ( -0.994405, -1.059085, -1.059085 ) 2.53164875 Sum of centres and spreads ( -0.031791, 0.031791, 0.031791 ) 9.17406752 - + 8 -0.411E-01 0.1520753890 1.7778042929 0.02 <-- CONV O_IOD= 1.7778043 O_D= 0.0000000 O_TOT= 1.7778043 <-- SPRD Delta: O_IOD= 0.2286508E+00 O_D= 0.0000000E+00 O_TOT= -0.4105348E-01 <-- DLTA @@ -349,7 +349,7 @@ Delta: O_IOD= 0.2286508E+00 O_D= 0.0000000E+00 O_TOT= -0.4105348E-01 <-- DLTA WF centre and spread 3 ( 1.175111, 1.043767, -1.175111 ) 2.69232537 WF centre and spread 4 ( -1.043767, -1.175111, -1.175111 ) 2.69232536 Sum of centres and spreads ( -0.017984, 0.017984, 0.017984 ) 9.74419007 - + 9 -0.871E-01 0.1060210897 1.6906913973 0.02 <-- CONV O_IOD= 1.6906914 O_D= 0.0000000 O_TOT= 1.6906914 <-- SPRD Delta: O_IOD= 0.1344586E+01 O_D= 0.0000000E+00 O_TOT= -0.8711290E-01 <-- DLTA @@ -360,7 +360,7 @@ Delta: O_IOD= 0.1344586E+01 O_D= 0.0000000E+00 O_TOT= -0.8711290E-01 <-- DLTA WF centre and spread 3 ( 1.176695, 1.044371, -1.176695 ) 2.69011513 WF centre and spread 4 ( -1.044371, -1.176695, -1.176695 ) 2.69011513 Sum of centres and spreads ( -0.017719, 0.017719, 0.017719 ) 9.70829766 - + 10 -0.305E-01 0.2234038701 1.6602260180 0.02 <-- CONV O_IOD= 1.6602260 O_D= 0.0000000 O_TOT= 1.6602260 <-- SPRD Delta: O_IOD= -0.1098783E-01 O_D= 0.0000000E+00 O_TOT= -0.3046538E-01 <-- DLTA @@ -371,7 +371,7 @@ Delta: O_IOD= -0.1098783E-01 O_D= 0.0000000E+00 O_TOT= -0.3046538E-01 <-- DLTA WF centre and spread 3 ( 1.179760, 1.045559, -1.179760 ) 2.69229989 WF centre and spread 4 ( -1.045559, -1.179760, -1.179760 ) 2.69229989 Sum of centres and spreads ( -0.017213, 0.017213, 0.017213 ) 9.70809356 - + 11 -0.899E-02 0.0978846889 1.6512328823 0.03 <-- CONV O_IOD= 1.6512329 O_D= 0.0000000 O_TOT= 1.6512329 <-- SPRD Delta: O_IOD= 0.2861978E-01 O_D= 0.0000000E+00 O_TOT= -0.8993136E-02 <-- DLTA @@ -382,7 +382,7 @@ Delta: O_IOD= 0.2861978E-01 O_D= 0.0000000E+00 O_TOT= -0.8993136E-02 <-- DLTA WF centre and spread 3 ( 1.184466, 1.047461, -1.184466 ) 2.69769629 WF centre and spread 4 ( -1.047461, -1.184466, -1.184466 ) 2.69769629 Sum of centres and spreads ( -0.016358, 0.016358, 0.016358 ) 9.72291432 - + 12 -0.450E-02 0.0612392753 1.6467339897 0.03 <-- CONV O_IOD= 1.6467340 O_D= 0.0000000 O_TOT= 1.6467340 <-- SPRD Delta: O_IOD= 0.5191597E-01 O_D= 0.0000000E+00 O_TOT= -0.4498893E-02 <-- DLTA @@ -393,7 +393,7 @@ Delta: O_IOD= 0.5191597E-01 O_D= 0.0000000E+00 O_TOT= -0.4498893E-02 <-- DLTA WF centre and spread 3 ( 1.191958, 1.050676, -1.191958 ) 2.70585700 WF centre and spread 4 ( -1.050676, -1.191958, -1.191958 ) 2.70585700 Sum of centres and spreads ( -0.015009, 0.015009, 0.015009 ) 9.74900500 - + 13 -0.276E-02 0.0382407472 1.6439744466 0.03 <-- CONV O_IOD= 1.6439744 O_D= 0.0000000 O_TOT= 1.6439744 <-- SPRD Delta: O_IOD= 0.8557839E-01 O_D= 0.0000000E+00 O_TOT= -0.2759543E-02 <-- DLTA @@ -404,7 +404,7 @@ Delta: O_IOD= 0.8557839E-01 O_D= 0.0000000E+00 O_TOT= -0.2759543E-02 <-- DLTA WF centre and spread 3 ( 1.198371, 1.053527, -1.198371 ) 2.71257938 WF centre and spread 4 ( -1.053527, -1.198371, -1.198371 ) 2.71257938 Sum of centres and spreads ( -0.013937, 0.013937, 0.013937 ) 9.77057601 - + 14 -0.181E-02 0.0498463302 1.6421624571 0.03 <-- CONV O_IOD= 1.6421625 O_D= 0.0000000 O_TOT= 1.6421625 <-- SPRD Delta: O_IOD= 0.7366148E-01 O_D= 0.0000000E+00 O_TOT= -0.1811989E-02 <-- DLTA @@ -415,7 +415,7 @@ Delta: O_IOD= 0.7366148E-01 O_D= 0.0000000E+00 O_TOT= -0.1811989E-02 <-- DLTA WF centre and spread 3 ( 1.213422, 1.060562, -1.213422 ) 2.72681810 WF centre and spread 4 ( -1.060562, -1.213422, -1.213422 ) 2.72681810 Sum of centres and spreads ( -0.011624, 0.011624, 0.011624 ) 9.81565431 - + 15 -0.329E-02 0.0410669648 1.6388742965 0.03 <-- CONV O_IOD= 1.6388743 O_D= 0.0000000 O_TOT= 1.6388743 <-- SPRD Delta: O_IOD= 0.1726574E+00 O_D= 0.0000000E+00 O_TOT= -0.3288161E-02 <-- DLTA @@ -426,7 +426,7 @@ Delta: O_IOD= 0.1726574E+00 O_D= 0.0000000E+00 O_TOT= -0.3288161E-02 <-- DLTA WF centre and spread 3 ( 1.214664, 1.061287, -1.214664 ) 2.72726326 WF centre and spread 4 ( -1.061287, -1.214664, -1.214664 ) 2.72726326 Sum of centres and spreads ( -0.011536, 0.011536, 0.011536 ) 9.81566081 - + 16 -0.167E-02 0.0378217072 1.6372030885 0.04 <-- CONV O_IOD= 1.6372031 O_D= 0.0000000 O_TOT= 1.6372031 <-- SPRD Delta: O_IOD= 0.1248324E-01 O_D= 0.0000000E+00 O_TOT= -0.1671208E-02 <-- DLTA @@ -437,7 +437,7 @@ Delta: O_IOD= 0.1248324E-01 O_D= 0.0000000E+00 O_TOT= -0.1671208E-02 <-- DLTA WF centre and spread 3 ( 1.216234, 1.062178, -1.216234 ) 2.72830898 WF centre and spread 4 ( -1.062178, -1.216234, -1.216234 ) 2.72830898 Sum of centres and spreads ( -0.011363, 0.011363, 0.011363 ) 9.81851785 - + 17 -0.682E-03 0.0257563530 1.6365206626 0.04 <-- CONV O_IOD= 1.6365207 O_D= 0.0000000 O_TOT= 1.6365207 <-- SPRD Delta: O_IOD= 0.1692091E-01 O_D= 0.0000000E+00 O_TOT= -0.6824259E-03 <-- DLTA @@ -448,7 +448,7 @@ Delta: O_IOD= 0.1692091E-01 O_D= 0.0000000E+00 O_TOT= -0.6824259E-03 <-- DLTA WF centre and spread 3 ( 1.218126, 1.063227, -1.218126 ) 2.72976295 WF centre and spread 4 ( -1.063227, -1.218126, -1.218126 ) 2.72976295 Sum of centres and spreads ( -0.011109, 0.011109, 0.011109 ) 9.82282791 - + 18 -0.499E-03 0.0256925310 1.6360219325 0.04 <-- CONV O_IOD= 1.6360219 O_D= 0.0000000 O_TOT= 1.6360219 <-- SPRD Delta: O_IOD= 0.2054256E-01 O_D= 0.0000000E+00 O_TOT= -0.4987302E-03 <-- DLTA @@ -459,7 +459,7 @@ Delta: O_IOD= 0.2054256E-01 O_D= 0.0000000E+00 O_TOT= -0.4987302E-03 <-- DLTA WF centre and spread 3 ( 1.221245, 1.064879, -1.221245 ) 2.73236550 WF centre and spread 4 ( -1.064879, -1.221245, -1.221245 ) 2.73236549 Sum of centres and spreads ( -0.010604, 0.010604, 0.010604 ) 9.83086968 - + 19 -0.420E-03 0.0159619925 1.6356017711 0.04 <-- CONV O_IOD= 1.6356018 O_D= 0.0000000 O_TOT= 1.6356018 <-- SPRD Delta: O_IOD= 0.3416644E-01 O_D= 0.0000000E+00 O_TOT= -0.4201614E-03 <-- DLTA @@ -470,7 +470,7 @@ Delta: O_IOD= 0.3416644E-01 O_D= 0.0000000E+00 O_TOT= -0.4201614E-03 <-- DLTA WF centre and spread 3 ( 1.225363, 1.067014, -1.225363 ) 2.73590591 WF centre and spread 4 ( -1.067014, -1.225363, -1.225363 ) 2.73590591 Sum of centres and spreads ( -0.009909, 0.009909, 0.009909 ) 9.84177544 - + 20 -0.429E-03 0.0191516438 1.6351731715 0.05 <-- CONV O_IOD= 1.6351732 O_D= 0.0000000 O_TOT= 1.6351732 <-- SPRD Delta: O_IOD= 0.4539868E-01 O_D= 0.0000000E+00 O_TOT= -0.4285996E-03 <-- DLTA @@ -481,7 +481,7 @@ Delta: O_IOD= 0.4539868E-01 O_D= 0.0000000E+00 O_TOT= -0.4285996E-03 <-- DLTA WF centre and spread 3 ( 1.231245, 1.069967, -1.231245 ) 2.74094291 WF centre and spread 4 ( -1.069967, -1.231245, -1.231245 ) 2.74094291 Sum of centres and spreads ( -0.008936, 0.008936, 0.008936 ) 9.85712447 - + 21 -0.485E-03 0.0158734032 1.6346886372 0.05 <-- CONV O_IOD= 1.6346886 O_D= 0.0000000 O_TOT= 1.6346886 <-- SPRD Delta: O_IOD= 0.6596622E-01 O_D= 0.0000000E+00 O_TOT= -0.4845343E-03 <-- DLTA @@ -492,7 +492,7 @@ Delta: O_IOD= 0.6596622E-01 O_D= 0.0000000E+00 O_TOT= -0.4845343E-03 <-- DLTA WF centre and spread 3 ( 1.231570, 1.070084, -1.231570 ) 2.74117796 WF centre and spread 4 ( -1.070084, -1.231570, -1.231570 ) 2.74117796 Sum of centres and spreads ( -0.008905, 0.008905, 0.008905 ) 9.85762303 - + 22 -0.240E-03 0.0168737302 1.6344483857 0.05 <-- CONV O_IOD= 1.6344484 O_D= 0.0000000 O_TOT= 1.6344484 <-- SPRD Delta: O_IOD= 0.4010710E-02 O_D= 0.0000000E+00 O_TOT= -0.2402514E-03 <-- DLTA @@ -503,7 +503,7 @@ Delta: O_IOD= 0.4010710E-02 O_D= 0.0000000E+00 O_TOT= -0.2402514E-03 <-- DLTA WF centre and spread 3 ( 1.232200, 1.070329, -1.232200 ) 2.74169775 WF centre and spread 4 ( -1.070329, -1.232200, -1.232200 ) 2.74169775 Sum of centres and spreads ( -0.008831, 0.008831, 0.008831 ) 9.85913589 - + 23 -0.106E-03 0.0089114494 1.6343426574 0.05 <-- CONV O_IOD= 1.6343427 O_D= 0.0000000 O_TOT= 1.6343427 <-- SPRD Delta: O_IOD= 0.7884370E-02 O_D= 0.0000000E+00 O_TOT= -0.1057284E-03 <-- DLTA @@ -514,7 +514,7 @@ Delta: O_IOD= 0.7884370E-02 O_D= 0.0000000E+00 O_TOT= -0.1057284E-03 <-- DLTA WF centre and spread 3 ( 1.232821, 1.070588, -1.232821 ) 2.74221633 WF centre and spread 4 ( -1.070588, -1.232821, -1.232821 ) 2.74221633 Sum of centres and spreads ( -0.008747, 0.008747, 0.008747 ) 9.86068690 - + 24 -0.563E-04 0.0080644935 1.6342864069 0.06 <-- CONV O_IOD= 1.6342864 O_D= 0.0000000 O_TOT= 1.6342864 <-- SPRD Delta: O_IOD= 0.7564354E-02 O_D= 0.0000000E+00 O_TOT= -0.5625050E-04 <-- DLTA @@ -525,7 +525,7 @@ Delta: O_IOD= 0.7564354E-02 O_D= 0.0000000E+00 O_TOT= -0.5625050E-04 <-- DLTA WF centre and spread 3 ( 1.233643, 1.070958, -1.233643 ) 2.74289265 WF centre and spread 4 ( -1.070958, -1.233643, -1.233643 ) 2.74289264 Sum of centres and spreads ( -0.008620, 0.008620, 0.008620 ) 9.86273307 - + 25 -0.414E-04 0.0058076222 1.6342450141 0.06 <-- CONV O_IOD= 1.6342450 O_D= 0.0000000 O_TOT= 1.6342450 <-- SPRD Delta: O_IOD= 0.9670158E-02 O_D= 0.0000000E+00 O_TOT= -0.4139280E-04 <-- DLTA @@ -536,7 +536,7 @@ Delta: O_IOD= 0.9670158E-02 O_D= 0.0000000E+00 O_TOT= -0.4139280E-04 <-- DLTA WF centre and spread 3 ( 1.234513, 1.071370, -1.234513 ) 2.74360627 WF centre and spread 4 ( -1.071370, -1.234513, -1.234513 ) 2.74360627 Sum of centres and spreads ( -0.008479, 0.008479, 0.008479 ) 9.86489302 - + 26 -0.334E-04 0.0064161021 1.6342115941 0.06 <-- CONV O_IOD= 1.6342116 O_D= 0.0000000 O_TOT= 1.6342116 <-- SPRD Delta: O_IOD= 0.1004336E-01 O_D= 0.0000000E+00 O_TOT= -0.3341997E-04 <-- DLTA @@ -547,7 +547,7 @@ Delta: O_IOD= 0.1004336E-01 O_D= 0.0000000E+00 O_TOT= -0.3341997E-04 <-- DLTA WF centre and spread 3 ( 1.235956, 1.072098, -1.235956 ) 2.74477468 WF centre and spread 4 ( -1.072098, -1.235956, -1.235956 ) 2.74477468 Sum of centres and spreads ( -0.008237, 0.008237, 0.008237 ) 9.86842568 - + 27 -0.394E-04 0.0044672910 1.6341722341 0.06 <-- CONV O_IOD= 1.6341722 O_D= 0.0000000 O_TOT= 1.6341722 <-- SPRD Delta: O_IOD= 0.1620242E-01 O_D= 0.0000000E+00 O_TOT= -0.3935995E-04 <-- DLTA @@ -558,7 +558,7 @@ Delta: O_IOD= 0.1620242E-01 O_D= 0.0000000E+00 O_TOT= -0.3935995E-04 <-- DLTA WF centre and spread 3 ( 1.236129, 1.072204, -1.236129 ) 2.74491092 WF centre and spread 4 ( -1.072204, -1.236129, -1.236129 ) 2.74491092 Sum of centres and spreads ( -0.008210, 0.008210, 0.008210 ) 9.86881514 - + 28 -0.253E-04 0.0046380201 1.6341469619 0.07 <-- CONV O_IOD= 1.6341470 O_D= 0.0000000 O_TOT= 1.6341470 <-- SPRD Delta: O_IOD= 0.1767421E-02 O_D= 0.0000000E+00 O_TOT= -0.2527228E-04 <-- DLTA @@ -569,7 +569,7 @@ Delta: O_IOD= 0.1767421E-02 O_D= 0.0000000E+00 O_TOT= -0.2527228E-04 <-- DLTA WF centre and spread 3 ( 1.236416, 1.072376, -1.236416 ) 2.74514167 WF centre and spread 4 ( -1.072376, -1.236416, -1.236416 ) 2.74514166 Sum of centres and spreads ( -0.008160, 0.008160, 0.008160 ) 9.86950341 - + 29 -0.134E-04 0.0031408320 1.6341335167 0.07 <-- CONV O_IOD= 1.6341335 O_D= 0.0000000 O_TOT= 1.6341335 <-- SPRD Delta: O_IOD= 0.2987082E-02 O_D= 0.0000000E+00 O_TOT= -0.1344516E-04 <-- DLTA @@ -580,7 +580,7 @@ Delta: O_IOD= 0.2987082E-02 O_D= 0.0000000E+00 O_TOT= -0.1344516E-04 <-- DLTA WF centre and spread 3 ( 1.236711, 1.072546, -1.236711 ) 2.74537828 WF centre and spread 4 ( -1.072546, -1.236711, -1.236711 ) 2.74537828 Sum of centres and spreads ( -0.008108, 0.008108, 0.008108 ) 9.87021340 - + 30 -0.889E-05 0.0034073736 1.6341246315 0.07 <-- CONV O_IOD= 1.6341246 O_D= 0.0000000 O_TOT= 1.6341246 <-- SPRD Delta: O_IOD= 0.3095543E-02 O_D= 0.0000000E+00 O_TOT= -0.8885235E-05 <-- DLTA @@ -591,7 +591,7 @@ Delta: O_IOD= 0.3095543E-02 O_D= 0.0000000E+00 O_TOT= -0.8885235E-05 <-- DLTA WF centre and spread 3 ( 1.237171, 1.072800, -1.237171 ) 2.74574618 WF centre and spread 4 ( -1.072800, -1.237171, -1.237171 ) 2.74574618 Sum of centres and spreads ( -0.008027, 0.008027, 0.008027 ) 9.87132114 - + 31 -0.869E-05 0.0025283435 1.6341159435 0.07 <-- CONV O_IOD= 1.6341159 O_D= 0.0000000 O_TOT= 1.6341159 <-- SPRD Delta: O_IOD= 0.4955544E-02 O_D= 0.0000000E+00 O_TOT= -0.8687961E-05 <-- DLTA @@ -602,7 +602,7 @@ Delta: O_IOD= 0.4955544E-02 O_D= 0.0000000E+00 O_TOT= -0.8687961E-05 <-- DLTA WF centre and spread 3 ( 1.237694, 1.073077, -1.237694 ) 2.74616274 WF centre and spread 4 ( -1.073077, -1.237694, -1.237694 ) 2.74616274 Sum of centres and spreads ( -0.007937, 0.007937, 0.007937 ) 9.87257536 - + 32 -0.767E-05 0.0026880866 1.6341082718 0.08 <-- CONV O_IOD= 1.6341083 O_D= 0.0000000 O_TOT= 1.6341083 <-- SPRD Delta: O_IOD= 0.5749021E-02 O_D= 0.0000000E+00 O_TOT= -0.7671734E-05 <-- DLTA @@ -613,7 +613,7 @@ Delta: O_IOD= 0.5749021E-02 O_D= 0.0000000E+00 O_TOT= -0.7671734E-05 <-- DLTA WF centre and spread 3 ( 1.238420, 1.073442, -1.238420 ) 2.74673767 WF centre and spread 4 ( -1.073442, -1.238420, -1.238420 ) 2.74673767 Sum of centres and spreads ( -0.007819, 0.007819, 0.007819 ) 9.87430455 - + 33 -0.823E-05 0.0021091311 1.6341000398 0.08 <-- CONV O_IOD= 1.6341000 O_D= 0.0000000 O_TOT= 1.6341000 <-- SPRD Delta: O_IOD= 0.8215327E-02 O_D= 0.0000000E+00 O_TOT= -0.8231913E-05 <-- DLTA @@ -624,7 +624,7 @@ Delta: O_IOD= 0.8215327E-02 O_D= 0.0000000E+00 O_TOT= -0.8231913E-05 <-- DLTA WF centre and spread 3 ( 1.238470, 1.073460, -1.238470 ) 2.74677753 WF centre and spread 4 ( -1.073460, -1.238470, -1.238470 ) 2.74677753 Sum of centres and spreads ( -0.007814, 0.007814, 0.007814 ) 9.87442016 - + 34 -0.473E-05 0.0023247768 1.6340953138 0.08 <-- CONV O_IOD= 1.6340953 O_D= 0.0000000 O_TOT= 1.6340953 <-- SPRD Delta: O_IOD= 0.6424021E-03 O_D= 0.0000000E+00 O_TOT= -0.4726022E-05 <-- DLTA @@ -635,7 +635,7 @@ Delta: O_IOD= 0.6424021E-03 O_D= 0.0000000E+00 O_TOT= -0.4726022E-05 <-- DLTA WF centre and spread 3 ( 1.238565, 1.073498, -1.238565 ) 2.74685295 WF centre and spread 4 ( -1.073498, -1.238565, -1.238565 ) 2.74685295 Sum of centres and spreads ( -0.007803, 0.007803, 0.007803 ) 9.87464546 - + 35 -0.223E-05 0.0013085926 1.6340930820 0.08 <-- CONV O_IOD= 1.6340931 O_D= 0.0000000 O_TOT= 1.6340931 <-- SPRD Delta: O_IOD= 0.1184051E-02 O_D= 0.0000000E+00 O_TOT= -0.2231852E-05 <-- DLTA @@ -646,7 +646,7 @@ Delta: O_IOD= 0.1184051E-02 O_D= 0.0000000E+00 O_TOT= -0.2231852E-05 <-- DLTA WF centre and spread 3 ( 1.238659, 1.073538, -1.238659 ) 2.74692820 WF centre and spread 4 ( -1.073538, -1.238659, -1.238659 ) 2.74692820 Sum of centres and spreads ( -0.007790, 0.007790, 0.007790 ) 9.87487115 - + 36 -0.122E-05 0.0011779533 1.6340918639 0.09 <-- CONV O_IOD= 1.6340919 O_D= 0.0000000 O_TOT= 1.6340919 <-- SPRD Delta: O_IOD= 0.1149025E-02 O_D= 0.0000000E+00 O_TOT= -0.1218068E-05 <-- DLTA @@ -657,7 +657,7 @@ Delta: O_IOD= 0.1149025E-02 O_D= 0.0000000E+00 O_TOT= -0.1218068E-05 <-- DLTA WF centre and spread 3 ( 1.238779, 1.073593, -1.238779 ) 2.74702401 WF centre and spread 4 ( -1.073593, -1.238779, -1.238779 ) 2.74702401 Sum of centres and spreads ( -0.007772, 0.007772, 0.007772 ) 9.87515894 - + 37 -0.890E-06 0.0008687017 1.6340909744 0.09 <-- CONV O_IOD= 1.6340910 O_D= 0.0000000 O_TOT= 1.6340910 <-- SPRD Delta: O_IOD= 0.1413211E-02 O_D= 0.0000000E+00 O_TOT= -0.8895056E-06 <-- DLTA @@ -668,7 +668,7 @@ Delta: O_IOD= 0.1413211E-02 O_D= 0.0000000E+00 O_TOT= -0.8895056E-06 <-- DLTA WF centre and spread 3 ( 1.238910, 1.073655, -1.238910 ) 2.74712814 WF centre and spread 4 ( -1.073655, -1.238910, -1.238910 ) 2.74712814 Sum of centres and spreads ( -0.007750, 0.007750, 0.007750 ) 9.87547173 - + 38 -0.736E-06 0.0009387090 1.6340902386 0.09 <-- CONV O_IOD= 1.6340902 O_D= 0.0000000 O_TOT= 1.6340902 <-- SPRD Delta: O_IOD= 0.1502805E-02 O_D= 0.0000000E+00 O_TOT= -0.7358379E-06 <-- DLTA @@ -679,7 +679,7 @@ Delta: O_IOD= 0.1502805E-02 O_D= 0.0000000E+00 O_TOT= -0.7358379E-06 <-- DLTA WF centre and spread 3 ( 1.239116, 1.073760, -1.239116 ) 2.74729283 WF centre and spread 4 ( -1.073760, -1.239116, -1.239116 ) 2.74729283 Sum of centres and spreads ( -0.007715, 0.007715, 0.007715 ) 9.87596637 - + 39 -0.827E-06 0.0006523276 1.6340894120 0.09 <-- CONV O_IOD= 1.6340894 O_D= 0.0000000 O_TOT= 1.6340894 <-- SPRD Delta: O_IOD= 0.2306685E-02 O_D= 0.0000000E+00 O_TOT= -0.8265814E-06 <-- DLTA @@ -690,7 +690,7 @@ Delta: O_IOD= 0.2306685E-02 O_D= 0.0000000E+00 O_TOT= -0.8265814E-06 <-- DLTA WF centre and spread 3 ( 1.239141, 1.073776, -1.239141 ) 2.74731319 WF centre and spread 4 ( -1.073776, -1.239141, -1.239141 ) 2.74731319 Sum of centres and spreads ( -0.007711, 0.007711, 0.007711 ) 9.87602704 - + 40 -0.545E-06 0.0006831915 1.6340888675 0.09 <-- CONV O_IOD= 1.6340889 O_D= 0.0000000 O_TOT= 1.6340889 <-- SPRD Delta: O_IOD= 0.2589150E-03 O_D= 0.0000000E+00 O_TOT= -0.5445182E-06 <-- DLTA @@ -701,7 +701,7 @@ Delta: O_IOD= 0.2589150E-03 O_D= 0.0000000E+00 O_TOT= -0.5445182E-06 <-- DLTA WF centre and spread 3 ( 1.239184, 1.073802, -1.239184 ) 2.74734774 WF centre and spread 4 ( -1.073802, -1.239184, -1.239184 ) 2.74734774 Sum of centres and spreads ( -0.007704, 0.007704, 0.007704 ) 9.87613060 - + 41 -0.299E-06 0.0004618901 1.6340885689 0.10 <-- CONV O_IOD= 1.6340886 O_D= 0.0000000 O_TOT= 1.6340886 <-- SPRD Delta: O_IOD= 0.4503352E-03 O_D= 0.0000000E+00 O_TOT= -0.2985360E-06 <-- DLTA @@ -712,7 +712,7 @@ Delta: O_IOD= 0.4503352E-03 O_D= 0.0000000E+00 O_TOT= -0.2985360E-06 <-- DLTA WF centre and spread 3 ( 1.239228, 1.073827, -1.239228 ) 2.74738222 WF centre and spread 4 ( -1.073827, -1.239228, -1.239228 ) 2.74738222 Sum of centres and spreads ( -0.007696, 0.007696, 0.007696 ) 9.87623404 - + 42 -0.194E-06 0.0005039629 1.6340883749 0.10 <-- CONV O_IOD= 1.6340884 O_D= 0.0000000 O_TOT= 1.6340884 <-- SPRD Delta: O_IOD= 0.4583020E-03 O_D= 0.0000000E+00 O_TOT= -0.1940366E-06 <-- DLTA @@ -723,7 +723,7 @@ Delta: O_IOD= 0.4583020E-03 O_D= 0.0000000E+00 O_TOT= -0.1940366E-06 <-- DLTA WF centre and spread 3 ( 1.239296, 1.073865, -1.239296 ) 2.74743565 WF centre and spread 4 ( -1.073865, -1.239296, -1.239296 ) 2.74743565 Sum of centres and spreads ( -0.007684, 0.007684, 0.007684 ) 9.87639441 - + 43 -0.190E-06 0.0003751976 1.6340881851 0.10 <-- CONV O_IOD= 1.6340882 O_D= 0.0000000 O_TOT= 1.6340882 <-- SPRD Delta: O_IOD= 0.7317855E-03 O_D= 0.0000000E+00 O_TOT= -0.1897428E-06 <-- DLTA @@ -734,7 +734,7 @@ Delta: O_IOD= 0.7317855E-03 O_D= 0.0000000E+00 O_TOT= -0.1897428E-06 <-- DLTA WF centre and spread 3 ( 1.239373, 1.073906, -1.239373 ) 2.74749630 WF centre and spread 4 ( -1.073906, -1.239373, -1.239373 ) 2.74749630 Sum of centres and spreads ( -0.007671, 0.007671, 0.007671 ) 9.87657646 - + 44 -0.168E-06 0.0003997502 1.6340880169 0.10 <-- CONV O_IOD= 1.6340880 O_D= 0.0000000 O_TOT= 1.6340880 <-- SPRD Delta: O_IOD= 0.8502952E-03 O_D= 0.0000000E+00 O_TOT= -0.1682107E-06 <-- DLTA @@ -745,7 +745,7 @@ Delta: O_IOD= 0.8502952E-03 O_D= 0.0000000E+00 O_TOT= -0.1682107E-06 <-- DLTA WF centre and spread 3 ( 1.239479, 1.073959, -1.239479 ) 2.74757955 WF centre and spread 4 ( -1.073959, -1.239479, -1.239479 ) 2.74757955 Sum of centres and spreads ( -0.007654, 0.007654, 0.007654 ) 9.87682630 - + 45 -0.178E-06 0.0003098052 1.6340878393 0.11 <-- CONV O_IOD= 1.6340878 O_D= 0.0000000 O_TOT= 1.6340878 <-- SPRD Delta: O_IOD= 0.1200789E-02 O_D= 0.0000000E+00 O_TOT= -0.1776661E-06 <-- DLTA @@ -756,7 +756,7 @@ Delta: O_IOD= 0.1200789E-02 O_D= 0.0000000E+00 O_TOT= -0.1776661E-06 <-- DLTA WF centre and spread 3 ( 1.239487, 1.073962, -1.239487 ) 2.74758572 WF centre and spread 4 ( -1.073962, -1.239487, -1.239487 ) 2.74758572 Sum of centres and spreads ( -0.007653, 0.007653, 0.007653 ) 9.87684474 - + 46 -0.103E-06 0.0003445510 1.6340877360 0.11 <-- CONV O_IOD= 1.6340877 O_D= 0.0000000 O_TOT= 1.6340877 <-- SPRD Delta: O_IOD= 0.9528601E-04 O_D= 0.0000000E+00 O_TOT= -0.1032837E-06 <-- DLTA @@ -767,7 +767,7 @@ Delta: O_IOD= 0.9528601E-04 O_D= 0.0000000E+00 O_TOT= -0.1032837E-06 <-- DLTA WF centre and spread 3 ( 1.239501, 1.073968, -1.239501 ) 2.74759734 WF centre and spread 4 ( -1.073968, -1.239501, -1.239501 ) 2.74759734 Sum of centres and spreads ( -0.007651, 0.007651, 0.007651 ) 9.87687958 - + 47 -0.493E-07 0.0001932426 1.6340876867 0.11 <-- CONV O_IOD= 1.6340877 O_D= 0.0000000 O_TOT= 1.6340877 <-- SPRD Delta: O_IOD= 0.1777563E-03 O_D= 0.0000000E+00 O_TOT= -0.4930518E-07 <-- DLTA @@ -778,7 +778,7 @@ Delta: O_IOD= 0.1777563E-03 O_D= 0.0000000E+00 O_TOT= -0.4930518E-07 <-- DLTA WF centre and spread 3 ( 1.239515, 1.073974, -1.239515 ) 2.74760874 WF centre and spread 4 ( -1.073974, -1.239515, -1.239515 ) 2.74760873 Sum of centres and spreads ( -0.007649, 0.007649, 0.007649 ) 9.87691375 - + 48 -0.270E-07 0.0001760238 1.6340876597 0.11 <-- CONV O_IOD= 1.6340877 O_D= 0.0000000 O_TOT= 1.6340877 <-- SPRD Delta: O_IOD= 0.1708809E-03 O_D= 0.0000000E+00 O_TOT= -0.2696390E-07 <-- DLTA @@ -789,7 +789,7 @@ Delta: O_IOD= 0.1708809E-03 O_D= 0.0000000E+00 O_TOT= -0.2696390E-07 <-- DLTA WF centre and spread 3 ( 1.239533, 1.073982, -1.239533 ) 2.74762308 WF centre and spread 4 ( -1.073982, -1.239533, -1.239533 ) 2.74762307 Sum of centres and spreads ( -0.007646, 0.007646, 0.007646 ) 9.87695678 - + 49 -0.195E-07 0.0001290570 1.6340876402 0.11 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2091638E-03 O_D= 0.0000000E+00 O_TOT= -0.1954492E-07 <-- DLTA @@ -800,7 +800,7 @@ Delta: O_IOD= 0.2091638E-03 O_D= 0.0000000E+00 O_TOT= -0.1954492E-07 <-- DLTA WF centre and spread 3 ( 1.239553, 1.073991, -1.239553 ) 2.74763892 WF centre and spread 4 ( -1.073991, -1.239553, -1.239553 ) 2.74763892 Sum of centres and spreads ( -0.007643, 0.007643, 0.007643 ) 9.87700431 - + 50 -0.165E-07 0.0001400524 1.6340876236 0.12 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2272741E-03 O_D= 0.0000000E+00 O_TOT= -0.1652332E-07 <-- DLTA @@ -811,7 +811,7 @@ Delta: O_IOD= 0.2272741E-03 O_D= 0.0000000E+00 O_TOT= -0.1652332E-07 <-- DLTA WF centre and spread 3 ( 1.239583, 1.074007, -1.239583 ) 2.74766306 WF centre and spread 4 ( -1.074007, -1.239583, -1.239583 ) 2.74766305 Sum of centres and spreads ( -0.007638, 0.007638, 0.007638 ) 9.87707674 - + 51 -0.180E-07 0.0000965462 1.6340876056 0.12 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3383346E-03 O_D= 0.0000000E+00 O_TOT= -0.1802621E-07 <-- DLTA @@ -822,7 +822,7 @@ Delta: O_IOD= 0.3383346E-03 O_D= 0.0000000E+00 O_TOT= -0.1802621E-07 <-- DLTA WF centre and spread 3 ( 1.239586, 1.074009, -1.239586 ) 2.74766599 WF centre and spread 4 ( -1.074009, -1.239586, -1.239586 ) 2.74766599 Sum of centres and spreads ( -0.007637, 0.007637, 0.007637 ) 9.87708554 - + 52 -0.120E-07 0.0001016481 1.6340875936 0.12 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3841849E-04 O_D= 0.0000000E+00 O_TOT= -0.1204532E-07 <-- DLTA @@ -833,7 +833,7 @@ Delta: O_IOD= 0.3841849E-04 O_D= 0.0000000E+00 O_TOT= -0.1204532E-07 <-- DLTA WF centre and spread 3 ( 1.239594, 1.074013, -1.239594 ) 2.74767153 WF centre and spread 4 ( -1.074013, -1.239594, -1.239594 ) 2.74767153 Sum of centres and spreads ( -0.007636, 0.007636, 0.007636 ) 9.87710215 - + 53 -0.713E-08 0.0000673563 1.6340875864 0.12 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.7413891E-04 O_D= 0.0000000E+00 O_TOT= -0.7133281E-08 <-- DLTA @@ -844,7 +844,7 @@ Delta: O_IOD= 0.7413891E-04 O_D= 0.0000000E+00 O_TOT= -0.7133281E-08 <-- DLTA WF centre and spread 3 ( 1.239600, 1.074017, -1.239600 ) 2.74767635 WF centre and spread 4 ( -1.074017, -1.239600, -1.239600 ) 2.74767635 Sum of centres and spreads ( -0.007635, 0.007635, 0.007635 ) 9.87711662 - + 54 -0.399E-08 0.0000722270 1.6340875825 0.13 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.6571111E-04 O_D= 0.0000000E+00 O_TOT= -0.3986289E-08 <-- DLTA @@ -855,7 +855,7 @@ Delta: O_IOD= 0.6571111E-04 O_D= 0.0000000E+00 O_TOT= -0.3986289E-08 <-- DLTA WF centre and spread 3 ( 1.239610, 1.074023, -1.239610 ) 2.74768428 WF centre and spread 4 ( -1.074023, -1.239610, -1.239610 ) 2.74768428 Sum of centres and spreads ( -0.007633, 0.007633, 0.007633 ) 9.87714040 - + 55 -0.420E-08 0.0000561357 1.6340875783 0.13 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1102055E-03 O_D= 0.0000000E+00 O_TOT= -0.4203685E-08 <-- DLTA @@ -866,7 +866,7 @@ Delta: O_IOD= 0.1102055E-03 O_D= 0.0000000E+00 O_TOT= -0.4203685E-08 <-- DLTA WF centre and spread 3 ( 1.239621, 1.074029, -1.239621 ) 2.74769297 WF centre and spread 4 ( -1.074029, -1.239621, -1.239621 ) 2.74769297 Sum of centres and spreads ( -0.007631, 0.007631, 0.007631 ) 9.87716647 - + 56 -0.356E-08 0.0000593107 1.6340875747 0.13 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1229362E-03 O_D= 0.0000000E+00 O_TOT= -0.3561147E-08 <-- DLTA @@ -877,7 +877,7 @@ Delta: O_IOD= 0.1229362E-03 O_D= 0.0000000E+00 O_TOT= -0.3561147E-08 <-- DLTA WF centre and spread 3 ( 1.239637, 1.074037, -1.239637 ) 2.74770536 WF centre and spread 4 ( -1.074037, -1.239637, -1.239637 ) 2.74770536 Sum of centres and spreads ( -0.007629, 0.007629, 0.007629 ) 9.87720365 - + 57 -0.386E-08 0.0000465055 1.6340875708 0.13 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1786505E-03 O_D= 0.0000000E+00 O_TOT= -0.3856843E-08 <-- DLTA @@ -888,7 +888,7 @@ Delta: O_IOD= 0.1786505E-03 O_D= 0.0000000E+00 O_TOT= -0.3856843E-08 <-- DLTA WF centre and spread 3 ( 1.239638, 1.074037, -1.239638 ) 2.74770633 WF centre and spread 4 ( -1.074037, -1.239638, -1.239638 ) 2.74770633 Sum of centres and spreads ( -0.007629, 0.007629, 0.007629 ) 9.87720655 - + 58 -0.231E-08 0.0000520492 1.6340875685 0.14 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1430566E-04 O_D= 0.0000000E+00 O_TOT= -0.2312696E-08 <-- DLTA @@ -899,7 +899,7 @@ Delta: O_IOD= 0.1430566E-04 O_D= 0.0000000E+00 O_TOT= -0.2312696E-08 <-- DLTA WF centre and spread 3 ( 1.239640, 1.074038, -1.239640 ) 2.74770816 WF centre and spread 4 ( -1.074038, -1.239640, -1.239640 ) 2.74770816 Sum of centres and spreads ( -0.007628, 0.007628, 0.007628 ) 9.87721205 - + 59 -0.109E-08 0.0000300639 1.6340875674 0.14 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2713517E-04 O_D= 0.0000000E+00 O_TOT= -0.1085227E-08 <-- DLTA @@ -910,7 +910,7 @@ Delta: O_IOD= 0.2713517E-04 O_D= 0.0000000E+00 O_TOT= -0.1085227E-08 <-- DLTA WF centre and spread 3 ( 1.239642, 1.074039, -1.239642 ) 2.74770988 WF centre and spread 4 ( -1.074039, -1.239642, -1.239642 ) 2.74770987 Sum of centres and spreads ( -0.007628, 0.007628, 0.007628 ) 9.87721719 - + 60 -0.612E-09 0.0000282529 1.6340875668 0.14 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2503864E-04 O_D= 0.0000000E+00 O_TOT= -0.6115775E-09 <-- DLTA @@ -921,7 +921,7 @@ Delta: O_IOD= 0.2503864E-04 O_D= 0.0000000E+00 O_TOT= -0.6115775E-09 <-- DLTA WF centre and spread 3 ( 1.239645, 1.074040, -1.239645 ) 2.74771198 WF centre and spread 4 ( -1.074040, -1.239645, -1.239645 ) 2.74771198 Sum of centres and spreads ( -0.007628, 0.007628, 0.007628 ) 9.87722350 - + 61 -0.427E-09 0.0000191253 1.6340875664 0.14 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3005636E-04 O_D= 0.0000000E+00 O_TOT= -0.4274572E-09 <-- DLTA @@ -932,7 +932,7 @@ Delta: O_IOD= 0.3005636E-04 O_D= 0.0000000E+00 O_TOT= -0.4274572E-09 <-- DLTA WF centre and spread 3 ( 1.239648, 1.074041, -1.239648 ) 2.74771437 WF centre and spread 4 ( -1.074041, -1.239648, -1.239648 ) 2.74771436 Sum of centres and spreads ( -0.007627, 0.007627, 0.007627 ) 9.87723066 - + 62 -0.366E-09 0.0000219439 1.6340875660 0.14 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3384293E-04 O_D= 0.0000000E+00 O_TOT= -0.3663185E-09 <-- DLTA @@ -943,7 +943,7 @@ Delta: O_IOD= 0.3384293E-04 O_D= 0.0000000E+00 O_TOT= -0.3663185E-09 <-- DLTA WF centre and spread 3 ( 1.239651, 1.074043, -1.239651 ) 2.74771724 WF centre and spread 4 ( -1.074043, -1.239651, -1.239651 ) 2.74771724 Sum of centres and spreads ( -0.007627, 0.007627, 0.007627 ) 9.87723929 - + 63 -0.368E-09 0.0000147242 1.6340875657 0.15 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.4024997E-04 O_D= 0.0000000E+00 O_TOT= -0.3681757E-09 <-- DLTA @@ -954,7 +954,7 @@ Delta: O_IOD= 0.4024997E-04 O_D= 0.0000000E+00 O_TOT= -0.3681757E-09 <-- DLTA WF centre and spread 3 ( 1.239652, 1.074044, -1.239652 ) 2.74771767 WF centre and spread 4 ( -1.074044, -1.239652, -1.239652 ) 2.74771767 Sum of centres and spreads ( -0.007627, 0.007627, 0.007627 ) 9.87724057 - + 64 -0.213E-09 0.0000141537 1.6340875654 0.15 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.5851895E-05 O_D= 0.0000000E+00 O_TOT= -0.2132614E-09 <-- DLTA @@ -965,7 +965,7 @@ Delta: O_IOD= 0.5851895E-05 O_D= 0.0000000E+00 O_TOT= -0.2132614E-09 <-- DLTA WF centre and spread 3 ( 1.239653, 1.074044, -1.239653 ) 2.74771811 WF centre and spread 4 ( -1.074044, -1.239653, -1.239653 ) 2.74771811 Sum of centres and spreads ( -0.007626, 0.007626, 0.007626 ) 9.87724189 - + 65 -0.125E-09 0.0000120735 1.6340875653 0.15 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.6047795E-05 O_D= 0.0000000E+00 O_TOT= -0.1253193E-09 <-- DLTA @@ -976,7 +976,7 @@ Delta: O_IOD= 0.6047795E-05 O_D= 0.0000000E+00 O_TOT= -0.1253193E-09 <-- DLTA WF centre and spread 3 ( 1.239654, 1.074044, -1.239654 ) 2.74771888 WF centre and spread 4 ( -1.074044, -1.239654, -1.239654 ) 2.74771887 Sum of centres and spreads ( -0.007626, 0.007626, 0.007626 ) 9.87724419 - + 66 -0.114E-09 0.0000084289 1.6340875652 0.15 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1069747E-04 O_D= 0.0000000E+00 O_TOT= -0.1138272E-09 <-- DLTA @@ -987,7 +987,7 @@ Delta: O_IOD= 0.1069747E-04 O_D= 0.0000000E+00 O_TOT= -0.1138272E-09 <-- DLTA WF centre and spread 3 ( 1.239655, 1.074045, -1.239655 ) 2.74771996 WF centre and spread 4 ( -1.074045, -1.239655, -1.239655 ) 2.74771996 Sum of centres and spreads ( -0.007626, 0.007626, 0.007626 ) 9.87724745 - + 67 -0.977E-10 0.0000087316 1.6340875651 0.16 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1520760E-04 O_D= 0.0000000E+00 O_TOT= -0.9772716E-10 <-- DLTA @@ -998,7 +998,7 @@ Delta: O_IOD= 0.1520760E-04 O_D= 0.0000000E+00 O_TOT= -0.9772716E-10 <-- DLTA WF centre and spread 3 ( 1.239658, 1.074047, -1.239658 ) 2.74772248 WF centre and spread 4 ( -1.074047, -1.239658, -1.239658 ) 2.74772248 Sum of centres and spreads ( -0.007626, 0.007626, 0.007626 ) 9.87725502 - + 68 -0.817E-10 0.0000084706 1.6340875650 0.16 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3566854E-04 O_D= 0.0000000E+00 O_TOT= -0.8174084E-10 <-- DLTA @@ -1009,7 +1009,7 @@ Delta: O_IOD= 0.3566854E-04 O_D= 0.0000000E+00 O_TOT= -0.8174084E-10 <-- DLTA WF centre and spread 3 ( 1.239660, 1.074048, -1.239660 ) 2.74772363 WF centre and spread 4 ( -1.074048, -1.239660, -1.239660 ) 2.74772363 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87725847 - + 69 -0.218E-10 0.0000132779 1.6340875650 0.16 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1632202E-04 O_D= 0.0000000E+00 O_TOT= -0.2175504E-10 <-- DLTA @@ -1020,7 +1020,7 @@ Delta: O_IOD= 0.1632202E-04 O_D= 0.0000000E+00 O_TOT= -0.2175504E-10 <-- DLTA WF centre and spread 3 ( 1.239660, 1.074048, -1.239660 ) 2.74772378 WF centre and spread 4 ( -1.074048, -1.239660, -1.239660 ) 2.74772378 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87725891 - + 70 -0.100E-09 0.0000118350 1.6340875649 0.16 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2246586E-05 O_D= 0.0000000E+00 O_TOT= -0.1004867E-09 <-- DLTA @@ -1031,7 +1031,7 @@ Delta: O_IOD= 0.2246586E-05 O_D= 0.0000000E+00 O_TOT= -0.1004867E-09 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772434 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772434 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726059 - + 71 0.322E-10 0.0000078288 1.6340875649 0.16 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.8484169E-05 O_D= 0.0000000E+00 O_TOT= 0.3218048E-10 <-- DLTA @@ -1042,7 +1042,7 @@ Delta: O_IOD= 0.8484169E-05 O_D= 0.0000000E+00 O_TOT= 0.3218048E-10 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772439 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772439 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726074 - + 72 -0.135E-09 0.0000196478 1.6340875648 0.17 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.6513689E-06 O_D= 0.0000000E+00 O_TOT= -0.1347775E-09 <-- DLTA @@ -1053,7 +1053,7 @@ Delta: O_IOD= 0.6513689E-06 O_D= 0.0000000E+00 O_TOT= -0.1347775E-09 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772439 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772439 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726075 - + 73 -0.940E-12 0.0000049041 1.6340875648 0.17 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3775866E-07 O_D= 0.0000000E+00 O_TOT= -0.9396928E-12 <-- DLTA @@ -1064,7 +1064,7 @@ Delta: O_IOD= 0.3775866E-07 O_D= 0.0000000E+00 O_TOT= -0.9396928E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772448 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772448 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726102 - + 74 -0.152E-10 0.0000047658 1.6340875648 0.17 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1225962E-05 O_D= 0.0000000E+00 O_TOT= -0.1517630E-10 <-- DLTA @@ -1075,7 +1075,7 @@ Delta: O_IOD= 0.1225962E-05 O_D= 0.0000000E+00 O_TOT= -0.1517630E-10 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772449 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772449 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726103 - + 75 -0.236E-12 0.0000022754 1.6340875648 0.17 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.5043563E-07 O_D= 0.0000000E+00 O_TOT= -0.2362555E-12 <-- DLTA @@ -1086,7 +1086,7 @@ Delta: O_IOD= 0.5043563E-07 O_D= 0.0000000E+00 O_TOT= -0.2362555E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772453 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772453 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726116 - + 76 -0.255E-11 0.0000022498 1.6340875648 0.17 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.6320912E-06 O_D= 0.0000000E+00 O_TOT= -0.2548184E-11 <-- DLTA @@ -1097,7 +1097,7 @@ Delta: O_IOD= 0.6320912E-06 O_D= 0.0000000E+00 O_TOT= -0.2548184E-11 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772473 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772472 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726174 - + 77 -0.476E-11 0.0000017887 1.6340875648 0.18 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2673856E-05 O_D= 0.0000000E+00 O_TOT= -0.4761525E-11 <-- DLTA @@ -1108,7 +1108,7 @@ Delta: O_IOD= 0.2673856E-05 O_D= 0.0000000E+00 O_TOT= -0.4761525E-11 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772477 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772477 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726188 - + 78 -0.373E-11 0.0000030110 1.6340875648 0.18 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.6623385E-06 O_D= 0.0000000E+00 O_TOT= -0.3732126E-11 <-- DLTA @@ -1119,7 +1119,7 @@ Delta: O_IOD= 0.6623385E-06 O_D= 0.0000000E+00 O_TOT= -0.3732126E-11 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772478 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772478 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726191 - + 79 -0.282E-12 0.0000015914 1.6340875648 0.18 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1140620E-06 O_D= 0.0000000E+00 O_TOT= -0.2824407E-12 <-- DLTA @@ -1130,7 +1130,7 @@ Delta: O_IOD= 0.1140620E-06 O_D= 0.0000000E+00 O_TOT= -0.2824407E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772480 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772480 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726197 - + 80 -0.794E-12 0.0000015679 1.6340875648 0.18 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3026783E-06 O_D= 0.0000000E+00 O_TOT= -0.7940315E-12 <-- DLTA @@ -1141,7 +1141,7 @@ Delta: O_IOD= 0.3026783E-06 O_D= 0.0000000E+00 O_TOT= -0.7940315E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772485 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772485 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726212 - + 81 -0.161E-11 0.0000014284 1.6340875648 0.18 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.6883841E-06 O_D= 0.0000000E+00 O_TOT= -0.1614708E-11 <-- DLTA @@ -1152,7 +1152,7 @@ Delta: O_IOD= 0.6883841E-06 O_D= 0.0000000E+00 O_TOT= -0.1614708E-11 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772489 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772488 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726222 - + 82 -0.958E-12 0.0000012826 1.6340875648 0.19 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.4774233E-06 O_D= 0.0000000E+00 O_TOT= -0.9583445E-12 <-- DLTA @@ -1163,7 +1163,7 @@ Delta: O_IOD= 0.4774233E-06 O_D= 0.0000000E+00 O_TOT= -0.9583445E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772490 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772489 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726225 - + 83 -0.279E-12 0.0000013175 1.6340875648 0.19 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1339451E-06 O_D= 0.0000000E+00 O_TOT= -0.2788880E-12 <-- DLTA @@ -1174,7 +1174,7 @@ Delta: O_IOD= 0.1339451E-06 O_D= 0.0000000E+00 O_TOT= -0.2788880E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772490 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772490 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726226 - + 84 -0.817E-13 0.0000013245 1.6340875648 0.19 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2888911E-07 O_D= 0.0000000E+00 O_TOT= -0.8171241E-13 <-- DLTA @@ -1185,7 +1185,7 @@ Delta: O_IOD= 0.2888911E-07 O_D= 0.0000000E+00 O_TOT= -0.8171241E-13 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772491 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772491 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726231 - + 85 -0.552E-12 0.0000013145 1.6340875648 0.19 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2423213E-06 O_D= 0.0000000E+00 O_TOT= -0.5524470E-12 <-- DLTA @@ -1196,7 +1196,7 @@ Delta: O_IOD= 0.2423213E-06 O_D= 0.0000000E+00 O_TOT= -0.5524470E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772493 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772493 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726236 - + 86 -0.439E-12 0.0000012525 1.6340875648 0.19 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2210345E-06 O_D= 0.0000000E+00 O_TOT= -0.4387601E-12 <-- DLTA @@ -1207,7 +1207,7 @@ Delta: O_IOD= 0.2210345E-06 O_D= 0.0000000E+00 O_TOT= -0.4387601E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772494 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772494 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726238 - + 87 -0.241E-12 0.0000012288 1.6340875648 0.20 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1061185E-06 O_D= 0.0000000E+00 O_TOT= -0.2406964E-12 <-- DLTA @@ -1218,7 +1218,7 @@ Delta: O_IOD= 0.1061185E-06 O_D= 0.0000000E+00 O_TOT= -0.2406964E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772497 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772497 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726247 - + 88 -0.760E-12 0.0000012245 1.6340875648 0.20 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3989984E-06 O_D= 0.0000000E+00 O_TOT= -0.7602807E-12 <-- DLTA @@ -1229,7 +1229,7 @@ Delta: O_IOD= 0.3989984E-06 O_D= 0.0000000E+00 O_TOT= -0.7602807E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772498 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772498 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726250 - + 89 -0.354E-12 0.0000012241 1.6340875648 0.20 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1616358E-06 O_D= 0.0000000E+00 O_TOT= -0.3543832E-12 <-- DLTA @@ -1240,7 +1240,7 @@ Delta: O_IOD= 0.1616358E-06 O_D= 0.0000000E+00 O_TOT= -0.3543832E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772498 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772498 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726251 - + 90 -0.488E-13 0.0000012257 1.6340875648 0.20 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2729826E-07 O_D= 0.0000000E+00 O_TOT= -0.4884981E-13 <-- DLTA @@ -1251,7 +1251,7 @@ Delta: O_IOD= 0.2729826E-07 O_D= 0.0000000E+00 O_TOT= -0.4884981E-13 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772499 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772499 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726254 - + 91 -0.324E-12 0.0000012218 1.6340875648 0.20 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1589679E-06 O_D= 0.0000000E+00 O_TOT= -0.3241851E-12 <-- DLTA @@ -1262,7 +1262,7 @@ Delta: O_IOD= 0.1589679E-06 O_D= 0.0000000E+00 O_TOT= -0.3241851E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074048, -1.239661 ) 2.74772500 WF centre and spread 4 ( -1.074048, -1.239661, -1.239661 ) 2.74772500 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726256 - + 92 -0.179E-12 0.0000012030 1.6340875648 0.20 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.8150540E-07 O_D= 0.0000000E+00 O_TOT= -0.1794120E-12 <-- DLTA @@ -1273,7 +1273,7 @@ Delta: O_IOD= 0.8150540E-07 O_D= 0.0000000E+00 O_TOT= -0.1794120E-12 <-- DLTA WF centre and spread 3 ( 1.239661, 1.074049, -1.239661 ) 2.74772503 WF centre and spread 4 ( -1.074049, -1.239661, -1.239661 ) 2.74772503 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726267 - + 93 -0.997E-12 0.0000011960 1.6340875648 0.21 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.5104941E-06 O_D= 0.0000000E+00 O_TOT= -0.9965362E-12 <-- DLTA @@ -1284,7 +1284,7 @@ Delta: O_IOD= 0.5104941E-06 O_D= 0.0000000E+00 O_TOT= -0.9965362E-12 <-- DLTA WF centre and spread 3 ( 1.239662, 1.074049, -1.239662 ) 2.74772518 WF centre and spread 4 ( -1.074049, -1.239662, -1.239662 ) 2.74772518 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726311 - + 94 -0.376E-11 0.0000011760 1.6340875648 0.21 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2070441E-05 O_D= 0.0000000E+00 O_TOT= -0.3757883E-11 <-- DLTA @@ -1295,7 +1295,7 @@ Delta: O_IOD= 0.2070441E-05 O_D= 0.0000000E+00 O_TOT= -0.3757883E-11 <-- DLTA WF centre and spread 3 ( 1.239663, 1.074049, -1.239663 ) 2.74772655 WF centre and spread 4 ( -1.074049, -1.239663, -1.239663 ) 2.74772655 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726721 - + 95 -0.234E-10 0.0000012803 1.6340875647 0.21 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1922426E-04 O_D= 0.0000000E+00 O_TOT= -0.2339373E-10 <-- DLTA @@ -1306,7 +1306,7 @@ Delta: O_IOD= 0.1922426E-04 O_D= 0.0000000E+00 O_TOT= -0.2339373E-10 <-- DLTA WF centre and spread 3 ( 1.239663, 1.074049, -1.239663 ) 2.74772655 WF centre and spread 4 ( -1.074049, -1.239663, -1.239663 ) 2.74772655 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726722 - + 96 -0.126E-12 0.0000010046 1.6340875647 0.21 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3189778E-07 O_D= 0.0000000E+00 O_TOT= -0.1261213E-12 <-- DLTA @@ -1317,7 +1317,7 @@ Delta: O_IOD= 0.3189778E-07 O_D= 0.0000000E+00 O_TOT= -0.1261213E-12 <-- DLTA WF centre and spread 3 ( 1.239663, 1.074049, -1.239663 ) 2.74772655 WF centre and spread 4 ( -1.074049, -1.239663, -1.239663 ) 2.74772655 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726722 - + 97 -0.604E-13 0.0000008568 1.6340875647 0.21 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1477521E-07 O_D= 0.0000000E+00 O_TOT= -0.6039613E-13 <-- DLTA @@ -1328,7 +1328,7 @@ Delta: O_IOD= 0.1477521E-07 O_D= 0.0000000E+00 O_TOT= -0.6039613E-13 <-- DLTA WF centre and spread 3 ( 1.239663, 1.074049, -1.239663 ) 2.74772655 WF centre and spread 4 ( -1.074049, -1.239663, -1.239663 ) 2.74772655 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726723 - + 98 -0.968E-13 0.0000008014 1.6340875647 0.22 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.3028113E-07 O_D= 0.0000000E+00 O_TOT= -0.9681145E-13 <-- DLTA @@ -1339,7 +1339,7 @@ Delta: O_IOD= 0.3028113E-07 O_D= 0.0000000E+00 O_TOT= -0.9681145E-13 <-- DLTA WF centre and spread 3 ( 1.239663, 1.074049, -1.239663 ) 2.74772657 WF centre and spread 4 ( -1.074049, -1.239663, -1.239663 ) 2.74772656 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726726 - + 99 -0.266E-12 0.0000007066 1.6340875647 0.22 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.1928814E-06 O_D= 0.0000000E+00 O_TOT= -0.2664535E-12 <-- DLTA @@ -1350,7 +1350,7 @@ Delta: O_IOD= 0.1928814E-06 O_D= 0.0000000E+00 O_TOT= -0.2664535E-12 <-- DLTA WF centre and spread 3 ( 1.239663, 1.074049, -1.239663 ) 2.74772657 WF centre and spread 4 ( -1.074049, -1.239663, -1.239663 ) 2.74772657 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726727 - + 100 -0.338E-13 0.0000006422 1.6340875647 0.22 <-- CONV O_IOD= 1.6340876 O_D= 0.0000000 O_TOT= 1.6340876 <-- SPRD Delta: O_IOD= 0.2932747E-07 O_D= 0.0000000E+00 O_TOT= -0.3375078E-13 <-- DLTA @@ -1364,7 +1364,7 @@ Delta: O_IOD= 0.2932747E-07 O_D= 0.0000000E+00 O_TOT= -0.3375078E-13 <-- DLTA WF centre and spread 3 ( 1.239663, 1.074049, -1.239663 ) 2.74772657 WF centre and spread 4 ( -1.074049, -1.239663, -1.239663 ) 2.74772657 Sum of centres and spreads ( -0.007625, 0.007625, 0.007625 ) 9.87726727 - + Spreads (Ang^2) Omega IOD_C = 1.634087565 ================ Omega D = 0.000000000 Omega Rest = 11.511354835 @@ -1389,5 +1389,5 @@ Delta: O_IOD= 0.2932747E-07 O_D= 0.0000000E+00 O_TOT= -0.3375078E-13 <-- DLTA |wann: main : 1 0.220| |plot: main : 1 0.000| *---------------------------------------------------------------------------* - + All done: wannier90 exiting diff --git a/test-suite/tests/testw90_example26/gaas.amn b/test-suite/tests/testw90_example26/gaas.amn index c95cd308b..fd415ac1f 100644 --- a/test-suite/tests/testw90_example26/gaas.amn +++ b/test-suite/tests/testw90_example26/gaas.amn @@ -1,4 +1,4 @@ - Created on 21Jun2018 at 13:28:41 + Created on 21Jun2018 at 13:28:41 4 64 4 1 1 1 -0.561254746094 0.488959364631 2 1 1 0.237633658358 0.001552062159 diff --git a/test-suite/tests/testw90_example26/gaas.mmn b/test-suite/tests/testw90_example26/gaas.mmn index 20e4b0233..2cb04cc81 100644 --- a/test-suite/tests/testw90_example26/gaas.mmn +++ b/test-suite/tests/testw90_example26/gaas.mmn @@ -1,4 +1,4 @@ - Created on 21Jun2018 at 13:28:44 + Created on 21Jun2018 at 13:28:44 4 64 8 1 2 0 0 0 -0.644379999266 0.736945554465 diff --git a/test-suite/tests/testw90_example26/gaas.win b/test-suite/tests/testw90_example26/gaas.win index 40f614487..754daa0de 100644 --- a/test-suite/tests/testw90_example26/gaas.win +++ b/test-suite/tests/testw90_example26/gaas.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 num_iter = 100 use_ws_distance = .false. @@ -19,7 +19,7 @@ f= 0.125, -.375, 0.125: s end projections begin slwf_centres -1 0.25 0.25 0.25 +1 0.25 0.25 0.25 end slwf_centres begin unit_cell_cart @@ -31,74 +31,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/test-suite/tests/testw90_gaas_disentanglement_issue192/benchmark.out.default.inp=gaas.win b/test-suite/tests/testw90_gaas_disentanglement_issue192/benchmark.out.default.inp=gaas.win index 00432cd26..cc3d2226a 100644 --- a/test-suite/tests/testw90_gaas_disentanglement_issue192/benchmark.out.default.inp=gaas.win +++ b/test-suite/tests/testw90_gaas_disentanglement_issue192/benchmark.out.default.inp=gaas.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 24Jul2018 at 18:46:08 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with serial executable) @@ -117,21 +117,21 @@ b_1 -1.111751 -1.111751 1.111751 b_2 1.111751 1.111751 1.111751 b_3 -1.111751 1.111751 -1.111751 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | As 1 0.25000 0.25000 0.25000 | -1.41290 1.41290 1.41290 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 4 x 4 x 4 Total points = 64 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 8 | | Number of input Bloch states : 12 | @@ -215,7 +215,7 @@ | 3 -0.277938 -0.277938 0.277938 | | 4 -0.277938 0.277938 0.277938 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.064 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -225,7 +225,7 @@ | Wannierise: 1.54 Mb | | plot_wannier: 1.54 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... @@ -244,15 +244,15 @@ +----------------------------------------------------------------------------+ Number of target bands to extract: 8 - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.amn b/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.amn index fadad2ee6..4e2f13f5f 100644 --- a/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.amn +++ b/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.amn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38: 2 + Created on 6Jun2018 at 1:38: 2 12 64 8 1 1 1 0.266450037810 -0.777583438609 2 1 1 0.000000012698 0.000000003734 diff --git a/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.mmn b/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.mmn index cfe43c680..c2b22434b 100644 --- a/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.mmn +++ b/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.mmn @@ -1,4 +1,4 @@ - Created on 6Jun2018 at 1:38:12 + Created on 6Jun2018 at 1:38:12 12 64 8 1 2 0 0 0 0.920873394227 -0.330458418073 diff --git a/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.win b/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.win index d00082378..0c7854a31 100644 --- a/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.win +++ b/test-suite/tests/testw90_gaas_disentanglement_issue192/gaas.win @@ -1,5 +1,5 @@ num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -34,7 +34,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 4 4 4 +mp_grid : 4 4 4 begin kpoints 0.0 0.0 0.0 diff --git a/test-suite/tests/testw90_lavo3_dissphere/LaVO3.amn b/test-suite/tests/testw90_lavo3_dissphere/LaVO3.amn index ca2401db4..7fc60f97e 100644 --- a/test-suite/tests/testw90_lavo3_dissphere/LaVO3.amn +++ b/test-suite/tests/testw90_lavo3_dissphere/LaVO3.amn @@ -1,4 +1,4 @@ - Created on 14Sep2016 at 19:44:54 + Created on 14Sep2016 at 19:44:54 6 216 3 1 1 1 0.798002749961 -0.972991967313 2 1 1 -1.288488224569 -1.146039104160 diff --git a/test-suite/tests/testw90_lavo3_dissphere/LaVO3.mmn b/test-suite/tests/testw90_lavo3_dissphere/LaVO3.mmn index 10cf42d90..fdebe9dd2 100644 --- a/test-suite/tests/testw90_lavo3_dissphere/LaVO3.mmn +++ b/test-suite/tests/testw90_lavo3_dissphere/LaVO3.mmn @@ -1,4 +1,4 @@ - Created on 14Sep2016 at 19:45:18 + Created on 14Sep2016 at 19:45:18 6 216 6 1 2 0 0 0 -0.000000000453 0.000000001125 diff --git a/test-suite/tests/testw90_lavo3_dissphere/LaVO3.win b/test-suite/tests/testw90_lavo3_dissphere/LaVO3.win index a71a03f33..859f08793 100644 --- a/test-suite/tests/testw90_lavo3_dissphere/LaVO3.win +++ b/test-suite/tests/testw90_lavo3_dissphere/LaVO3.win @@ -1,23 +1,23 @@ - conv_tol = 1d-10 - conv_window = 5 - num_iter = 400 + conv_tol = 1d-10 + conv_window = 5 + num_iter = 400 Begin Projections - V:l=2,mr=2,3,5 + V:l=2,mr=2,3,5 End Projections - dis_conv_tol = 1d-10 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-10 + dis_conv_window = 9 + dis_num_iter = 200 use_ws_distance = .false. search_shells=12 - - num_wann = 3 + + num_wann = 3 num_bands = 6 exclude_bands : 1-20,27-40 - - dis_win_min = 15.0 - dis_win_max = 18.5 + + dis_win_min = 15.0 + dis_win_max = 18.5 dis_spheres_first_wann = 1 dis_spheres_num = 1 @@ -30,7 +30,7 @@ Begin Unit_Cell_Cart Ang 3.7201157722 0.0000000000 0.0000000000 0.0000000000 3.7201157722 0.0000000000 - 0.0000000000 0.0000000000 4.0549261917 + 0.0000000000 0.0000000000 4.0549261917 End Unit_Cell_Cart Begin Atoms_Cart @@ -42,7 +42,7 @@ O 1.8600578861 0.0000000000 2.0274630959 O 1.8600578861 1.8600578861 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -262,5 +262,3 @@ Begin Kpoints 0.8333333333333334 0.8333333333333334 0.6666666666666666 0.8333333333333334 0.8333333333333334 0.8333333333333334 End Kpoints - - diff --git a/test-suite/tests/testw90_lavo3_dissphere/benchmark.out.default.inp=LaVO3.win b/test-suite/tests/testw90_lavo3_dissphere/benchmark.out.default.inp=LaVO3.win index 70c980572..c29503fa4 100644 --- a/test-suite/tests/testw90_lavo3_dissphere/benchmark.out.default.inp=LaVO3.win +++ b/test-suite/tests/testw90_lavo3_dissphere/benchmark.out.default.inp=LaVO3.win @@ -76,13 +76,13 @@ +---------------------------------------------------+ | Execution started on 15Sep2016 at 09:54:49 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -99,7 +99,7 @@ b_1 1.688976 0.000000 0.000000 b_2 0.000000 1.688976 0.000000 b_3 0.000000 0.000000 1.549519 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -109,14 +109,14 @@ | O 2 0.50000 0.00000 0.50000 | 1.86006 0.00000 2.02746 | | O 3 0.50000 0.50000 0.00000 | 1.86006 1.86006 0.00000 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 6 x 6 x 6 Total points = 216 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 3 | | Number of input Bloch states : 6 | @@ -201,7 +201,7 @@ | 2 0.000000 0.281496 0.000000 | | 3 0.281496 0.000000 0.000000 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -210,7 +210,7 @@ | Wannierise: 0.76 Mb | | plot_wannier: 0.76 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.204 (sec) @@ -230,14 +230,14 @@ +----------------------------------------------------------------------------+ Number of target bands to extract: 3 - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done No inner window (linner = F) - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS diff --git a/test-suite/tests/testw90_na_chain_gamma/Na_chain.amn b/test-suite/tests/testw90_na_chain_gamma/Na_chain.amn index e5f79f53e..4a6aeb4f6 100644 --- a/test-suite/tests/testw90_na_chain_gamma/Na_chain.amn +++ b/test-suite/tests/testw90_na_chain_gamma/Na_chain.amn @@ -1,4 +1,4 @@ - Created on 12Dec2018 at 16: 1: 1 + Created on 12Dec2018 at 16: 1: 1 30 1 10 1 1 1 0.220084646418 0.000000000000 2 1 1 -0.273902101998 0.000000000000 diff --git a/test-suite/tests/testw90_na_chain_gamma/Na_chain.mmn b/test-suite/tests/testw90_na_chain_gamma/Na_chain.mmn index 747e1efd9..86d10cbd1 100644 --- a/test-suite/tests/testw90_na_chain_gamma/Na_chain.mmn +++ b/test-suite/tests/testw90_na_chain_gamma/Na_chain.mmn @@ -1,4 +1,4 @@ - Created on 12Dec2018 at 16: 1:11 + Created on 12Dec2018 at 16: 1:11 30 1 5 1 1 1 0 0 0.000018070634 -0.000000643628 diff --git a/test-suite/tests/testw90_na_chain_gamma/Na_chain.win b/test-suite/tests/testw90_na_chain_gamma/Na_chain.win index df05d3f6a..4dfdf4766 100644 --- a/test-suite/tests/testw90_na_chain_gamma/Na_chain.win +++ b/test-suite/tests/testw90_na_chain_gamma/Na_chain.win @@ -1,28 +1,28 @@ iprint = 4 -num_bands = 30 -num_wann = 10 -conv_tol = 1.0d-14 -conv_window = 10 +num_bands = 30 +num_wann = 10 +conv_tol = 1.0d-14 +conv_window = 10 dis_win_max = -0.14 -dis_froz_max = -2.150 -dis_conv_tol = 1.0d-12 -dis_conv_window = 10 -dis_mix_ratio = 0.5 +dis_froz_max = -2.150 +dis_conv_tol = 1.0d-12 +dis_conv_window = 10 +dis_mix_ratio = 0.5 guiding_centres = .true. num_print_cycles = 1 gamma_only = .true. translate_home_cell=.true. -begin unit_cell_cart -ang - 30.0 0.00 0.00 - 0.00 10.00 0.00 - 0.00 0.00 10.00 -end unit_cell_cart +begin unit_cell_cart +ang + 30.0 0.00 0.00 + 0.00 10.00 0.00 + 0.00 0.00 10.00 +end unit_cell_cart -begin atoms_frac +begin atoms_frac Na 0.0 0.5 0.5 Na 0.1 0.5 0.5 Na 0.2 0.5 0.5 @@ -33,17 +33,17 @@ begin atoms_frac Na 0.7 0.5 0.5 Na 0.8 0.5 0.5 Na 0.9 0.5 0.5 -end atoms_frac +end atoms_frac -begin projections +begin projections Na:s -end projections +end projections -mp_grid : 1 1 1 +mp_grid : 1 1 1 -begin kpoints - 0.00000000 0.00000000 0.00000000 -end kpoints +begin kpoints + 0.00000000 0.00000000 0.00000000 +end kpoints begin kpoint_path G 0.00000 0.00000 0.0000 X 0.500000 0.00000 0.0000 diff --git a/test-suite/tests/testw90_na_chain_gamma/benchmark.out.default.inp=Na_chain.win b/test-suite/tests/testw90_na_chain_gamma/benchmark.out.default.inp=Na_chain.win index 494fdd92a..617b36e12 100644 --- a/test-suite/tests/testw90_na_chain_gamma/benchmark.out.default.inp=Na_chain.win +++ b/test-suite/tests/testw90_na_chain_gamma/benchmark.out.default.inp=Na_chain.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 20Dec2018 at 23:40:54 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + Running in serial (with parallel executable) @@ -117,7 +117,7 @@ b_1 0.209440 0.000000 0.000000 b_2 0.000000 0.628319 0.000000 b_3 0.000000 0.000000 0.628319 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ @@ -135,7 +135,7 @@ ----------- PROJECTIONS ----------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -150,20 +150,20 @@ | 0.80 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.90 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + ------------ K-POINT GRID ------------ - + Grid size = 1 x 1 x 1 Total points = 1 - + *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) | +----------------------------------------------------------------------------+ | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 10 | | Number of Objective Wannier Functions : 10 | @@ -742,7 +742,7 @@ | 4 0.209440 0.000000 -0.628319 | | 5 0.209440 -0.628319 0.000000 | +----------------------------------------------------------------------------+ - + +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ @@ -756,7 +756,7 @@ | 4 0.209440 0.000000 -0.628319 1.266515 | | 5 0.209440 -0.628319 0.000000 1.266515 | +----------------------------------------------------------------------------+ - + Time to get kmesh 0.017 (sec) *============================================================================* | MEMORY ESTIMATE | @@ -771,7 +771,7 @@ | However, this will result in more i/o and slow down the calculation | | plot_wannier: 0.05 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... @@ -801,8 +801,8 @@ | 1 21 7 1 | +----------------------------------------------------------------------------+ - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) @@ -831,8 +831,8 @@ lambda( 21)= 1.000000000000 done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ Original eigenvalues inside outer window: K-point 1 -3.75534 -3.58744 -3.58744 -3.08582 -3.08582 -2.25894 -2.25894 -1.14713 -1.14713 -1.13920 -1.13920 -0.98002 -0.98002 -0.98002 -0.98002 -0.47873 -0.47873 -0.47873 -0.47873 -0.16409 @@ -1307,7 +1307,7 @@ Omega OD = 0.994048381 Final Spread (Ang^2) Omega Total = 37.505387845 ------------------------------------------------------------------------------ - + Omega Invariant: 1-s^2 = 36.511339464 (Ang^2) -2log s = 48.254488415 (Ang^2) acos^2 = 43.674493629 (Ang^2) diff --git a/test-suite/tests/testw90_nnkpt1/.gitignore b/test-suite/tests/testw90_nnkpt1/.gitignore index 8c46eacd6..27e0eb385 100644 --- a/test-suite/tests/testw90_nnkpt1/.gitignore +++ b/test-suite/tests/testw90_nnkpt1/.gitignore @@ -1 +1 @@ -wannier.wout \ No newline at end of file +wannier.wout diff --git a/test-suite/tests/testw90_nnkpt1/benchmark.out.default.inp=wannier.win.args=-pp b/test-suite/tests/testw90_nnkpt1/benchmark.out.default.inp=wannier.win.args=-pp index e93455aff..52ba20d09 100644 --- a/test-suite/tests/testw90_nnkpt1/benchmark.out.default.inp=wannier.win.args=-pp +++ b/test-suite/tests/testw90_nnkpt1/benchmark.out.default.inp=wannier.win.args=-pp @@ -1,4 +1,4 @@ -File written on 14Sep2016 at 16:08:12 +File written on 14Sep2016 at 16:08:12 calc_only_A : F diff --git a/test-suite/tests/testw90_nnkpt1/wannier.win b/test-suite/tests/testw90_nnkpt1/wannier.win index 46db81135..b4cbaad5b 100644 --- a/test-suite/tests/testw90_nnkpt1/wannier.win +++ b/test-suite/tests/testw90_nnkpt1/wannier.win @@ -6,7 +6,7 @@ search_shells=12 spinors : false num_iter 0 shell_list 1 -use_bloch_phases : true +use_bloch_phases : true Begin projections random End projections @@ -17,20 +17,20 @@ Bohr -4.295328085621208E+000 -2.479908826490989E+000 7.471943357036477E+000 end unit_cell_cart begin atoms_frac -Bi 0.2338900 0.2338900 0.2338900 -Bi -0.2338900 -0.2338900 -0.2338900 +Bi 0.2338900 0.2338900 0.2338900 +Bi -0.2338900 -0.2338900 -0.2338900 end atoms_frac -mp_grid: 9 1 1 +mp_grid: 9 1 1 begin kpoints -0.0 0.00625 0.0 -0.0 0.00625 0.111111111111 -0.0 0.00625 0.222222222222 -0.0 0.00625 0.333333333333 -0.0 0.00625 0.444444444444 -0.0 0.00625 0.555555555556 -0.0 0.00625 0.666666666667 -0.0 0.00625 0.777777777778 -0.0 0.00625 0.888888888889 +0.0 0.00625 0.0 +0.0 0.00625 0.111111111111 +0.0 0.00625 0.222222222222 +0.0 0.00625 0.333333333333 +0.0 0.00625 0.444444444444 +0.0 0.00625 0.555555555556 +0.0 0.00625 0.666666666667 +0.0 0.00625 0.777777777778 +0.0 0.00625 0.888888888889 end kpoints begin nnkpts diff --git a/test-suite/tests/testw90_nnkpt2/benchmark.out.default.inp=wannier.win.args=-pp b/test-suite/tests/testw90_nnkpt2/benchmark.out.default.inp=wannier.win.args=-pp index 1565783de..17833d071 100644 --- a/test-suite/tests/testw90_nnkpt2/benchmark.out.default.inp=wannier.win.args=-pp +++ b/test-suite/tests/testw90_nnkpt2/benchmark.out.default.inp=wannier.win.args=-pp @@ -1,4 +1,4 @@ -File written on 14Sep2016 at 16:27:59 +File written on 14Sep2016 at 16:27:59 calc_only_A : F diff --git a/test-suite/tests/testw90_nnkpt2/wannier.win b/test-suite/tests/testw90_nnkpt2/wannier.win index ecb49ffe3..18c509ef5 100644 --- a/test-suite/tests/testw90_nnkpt2/wannier.win +++ b/test-suite/tests/testw90_nnkpt2/wannier.win @@ -6,7 +6,7 @@ search_shells=12 num_iter 0 shell_list 1 -use_bloch_phases : true +use_bloch_phases : true Begin projections random End projections @@ -17,20 +17,20 @@ Bohr -4.295328085621208E+000 -2.479908826490989E+000 7.471943357036477E+000 end unit_cell_cart begin atoms_frac -Bi 0.2338900 0.2338900 0.2338900 -Bi -0.2338900 -0.2338900 -0.2338900 +Bi 0.2338900 0.2338900 0.2338900 +Bi -0.2338900 -0.2338900 -0.2338900 end atoms_frac -mp_grid: 9 1 1 +mp_grid: 9 1 1 begin kpoints -0.0 0.00625 0.0 -0.0 0.00625 0.111111111111 -0.0 0.00625 0.222222222222 -0.0 0.00625 0.333333333333 -0.0 0.00625 0.444444444444 -0.0 0.00625 0.555555555556 -0.0 0.00625 0.666666666667 -0.0 0.00625 0.777777777778 -0.0 0.00625 0.888888888889 +0.0 0.00625 0.0 +0.0 0.00625 0.111111111111 +0.0 0.00625 0.222222222222 +0.0 0.00625 0.333333333333 +0.0 0.00625 0.444444444444 +0.0 0.00625 0.555555555556 +0.0 0.00625 0.666666666667 +0.0 0.00625 0.777777777778 +0.0 0.00625 0.888888888889 end kpoints begin nnkpts diff --git a/test-suite/tests/testw90_nnkpt3/.gitignore b/test-suite/tests/testw90_nnkpt3/.gitignore index 8c46eacd6..27e0eb385 100644 --- a/test-suite/tests/testw90_nnkpt3/.gitignore +++ b/test-suite/tests/testw90_nnkpt3/.gitignore @@ -1 +1 @@ -wannier.wout \ No newline at end of file +wannier.wout diff --git a/test-suite/tests/testw90_nnkpt3/benchmark.out.default.inp=wannier.win.args=-pp b/test-suite/tests/testw90_nnkpt3/benchmark.out.default.inp=wannier.win.args=-pp index 311d68e69..ab82bed17 100644 --- a/test-suite/tests/testw90_nnkpt3/benchmark.out.default.inp=wannier.win.args=-pp +++ b/test-suite/tests/testw90_nnkpt3/benchmark.out.default.inp=wannier.win.args=-pp @@ -1,4 +1,4 @@ -File written on 14Sep2016 at 16:29:13 +File written on 14Sep2016 at 16:29:13 calc_only_A : F diff --git a/test-suite/tests/testw90_nnkpt3/wannier.win b/test-suite/tests/testw90_nnkpt3/wannier.win index 54d87a873..8f0b5ab8d 100644 --- a/test-suite/tests/testw90_nnkpt3/wannier.win +++ b/test-suite/tests/testw90_nnkpt3/wannier.win @@ -6,7 +6,7 @@ search_shells=12 num_iter 0 shell_list 1 -use_bloch_phases : true +use_bloch_phases : true Begin projections random End projections @@ -17,20 +17,20 @@ Bohr -4.295328085621208E+000 -2.479908826490989E+000 7.471943357036477E+000 end unit_cell_cart begin atoms_frac -Bi 0.2338900 0.2338900 0.2338900 -Bi -0.2338900 -0.2338900 -0.2338900 +Bi 0.2338900 0.2338900 0.2338900 +Bi -0.2338900 -0.2338900 -0.2338900 end atoms_frac -mp_grid: 9 1 1 +mp_grid: 9 1 1 begin kpoints -0.293892626146 0.0 -0.404508497187 -0.225134813133 0.188910538665 -0.404508497187 -0.05103391896 0.289427736782 -0.404508497187 --0.146946313073 0.254518480228 -0.404508497187 --0.276168732093 0.100517198117 -0.404508497187 --0.276168732093 -0.100517198117 -0.404508497187 --0.146946313073 -0.254518480228 -0.404508497187 -0.05103391896 -0.289427736782 -0.404508497187 -0.225134813133 -0.188910538665 -0.404508497187 +0.293892626146 0.0 -0.404508497187 +0.225134813133 0.188910538665 -0.404508497187 +0.05103391896 0.289427736782 -0.404508497187 +-0.146946313073 0.254518480228 -0.404508497187 +-0.276168732093 0.100517198117 -0.404508497187 +-0.276168732093 -0.100517198117 -0.404508497187 +-0.146946313073 -0.254518480228 -0.404508497187 +0.05103391896 -0.289427736782 -0.404508497187 +0.225134813133 -0.188910538665 -0.404508497187 end kpoints begin nnkpts diff --git a/test-suite/tests/testw90_nnkpt4/.gitignore b/test-suite/tests/testw90_nnkpt4/.gitignore index 27ce2ca82..6b94bd2e7 100644 --- a/test-suite/tests/testw90_nnkpt4/.gitignore +++ b/test-suite/tests/testw90_nnkpt4/.gitignore @@ -1,2 +1,2 @@ wannier.wout -wannier.node_0*.werr \ No newline at end of file +wannier.node_0*.werr diff --git a/test-suite/tests/testw90_nnkpt4/benchmark.out.default.inp=wannier.win.args=-pp b/test-suite/tests/testw90_nnkpt4/benchmark.out.default.inp=wannier.win.args=-pp index 9b776e9f2..f89ef163d 100644 --- a/test-suite/tests/testw90_nnkpt4/benchmark.out.default.inp=wannier.win.args=-pp +++ b/test-suite/tests/testw90_nnkpt4/benchmark.out.default.inp=wannier.win.args=-pp @@ -1,4 +1,4 @@ - Wannier90: Execution started on 4Mar2022 at 11:12:16 + Wannier90: Execution started on 4Mar2022 at 11:12:16 Exiting....... The number of rows in nnkpts must be a multiple of num_kpts (rank: 0) diff --git a/test-suite/tests/testw90_nnkpt4/wannier.win b/test-suite/tests/testw90_nnkpt4/wannier.win index 70cda9c3d..e0f26efd2 100644 --- a/test-suite/tests/testw90_nnkpt4/wannier.win +++ b/test-suite/tests/testw90_nnkpt4/wannier.win @@ -6,7 +6,7 @@ search_shells=12 postproc_setup : true num_iter 0 shell_list 1 -use_bloch_phases : true +use_bloch_phases : true Begin projections random End projections @@ -17,20 +17,20 @@ Bohr -4.295328085621208E+000 -2.479908826490989E+000 7.471943357036477E+000 end unit_cell_cart begin atoms_frac -Bi 0.2338900 0.2338900 0.2338900 -Bi -0.2338900 -0.2338900 -0.2338900 +Bi 0.2338900 0.2338900 0.2338900 +Bi -0.2338900 -0.2338900 -0.2338900 end atoms_frac -mp_grid: 9 1 1 +mp_grid: 9 1 1 begin kpoints -0.0 0.00625 0.0 -0.0 0.00625 0.111111111111 -0.0 0.00625 0.222222222222 -0.0 0.00625 0.333333333333 -0.0 0.00625 0.444444444444 -0.0 0.00625 0.555555555556 -0.0 0.00625 0.666666666667 -0.0 0.00625 0.777777777778 -0.0 0.00625 0.888888888889 +0.0 0.00625 0.0 +0.0 0.00625 0.111111111111 +0.0 0.00625 0.222222222222 +0.0 0.00625 0.333333333333 +0.0 0.00625 0.444444444444 +0.0 0.00625 0.555555555556 +0.0 0.00625 0.666666666667 +0.0 0.00625 0.777777777778 +0.0 0.00625 0.888888888889 end kpoints begin nnkpts diff --git a/test-suite/tests/testw90_nnkpt5/benchmark.out.default.inp=wannier.win b/test-suite/tests/testw90_nnkpt5/benchmark.out.default.inp=wannier.win index 8eb42239a..37fa43b41 100644 --- a/test-suite/tests/testw90_nnkpt5/benchmark.out.default.inp=wannier.win +++ b/test-suite/tests/testw90_nnkpt5/benchmark.out.default.inp=wannier.win @@ -1,4 +1,4 @@ - Wannier90: Execution started on 4Mar2022 at 11:12:35 + Wannier90: Execution started on 4Mar2022 at 11:12:35 Exiting....... Input parameter nnkpts_block is allowed only if postproc_setup = .true. (rank: 0) diff --git a/test-suite/tests/testw90_nnkpt5/wannier.win b/test-suite/tests/testw90_nnkpt5/wannier.win index 7a7bd73a8..8ea6e1ce4 100644 --- a/test-suite/tests/testw90_nnkpt5/wannier.win +++ b/test-suite/tests/testw90_nnkpt5/wannier.win @@ -6,7 +6,7 @@ search_shells=12 postproc_setup : false num_iter 0 shell_list 1 -use_bloch_phases : true +use_bloch_phases : true Begin projections random End projections @@ -17,20 +17,20 @@ Bohr -4.295328085621208E+000 -2.479908826490989E+000 7.471943357036477E+000 end unit_cell_cart begin atoms_frac -Bi 0.2338900 0.2338900 0.2338900 -Bi -0.2338900 -0.2338900 -0.2338900 +Bi 0.2338900 0.2338900 0.2338900 +Bi -0.2338900 -0.2338900 -0.2338900 end atoms_frac -mp_grid: 9 1 1 +mp_grid: 9 1 1 begin kpoints -0.0 0.00625 0.0 -0.0 0.00625 0.111111111111 -0.0 0.00625 0.222222222222 -0.0 0.00625 0.333333333333 -0.0 0.00625 0.444444444444 -0.0 0.00625 0.555555555556 -0.0 0.00625 0.666666666667 -0.0 0.00625 0.777777777778 -0.0 0.00625 0.888888888889 +0.0 0.00625 0.0 +0.0 0.00625 0.111111111111 +0.0 0.00625 0.222222222222 +0.0 0.00625 0.333333333333 +0.0 0.00625 0.444444444444 +0.0 0.00625 0.555555555556 +0.0 0.00625 0.666666666667 +0.0 0.00625 0.777777777778 +0.0 0.00625 0.888888888889 end kpoints begin nnkpts diff --git a/test-suite/tests/testw90_precond_1/benchmark.out.default.inp=gaas1.win b/test-suite/tests/testw90_precond_1/benchmark.out.default.inp=gaas1.win index 9fd26999a..4781e4e5d 100644 --- a/test-suite/tests/testw90_precond_1/benchmark.out.default.inp=gaas1.win +++ b/test-suite/tests/testw90_precond_1/benchmark.out.default.inp=gaas1.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 15Feb2017 at 08:47:43 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -115,21 +115,21 @@ b_1 -1.106158 -1.106158 1.106158 b_2 1.106158 1.106158 1.106158 b_3 -1.106158 1.106158 -1.106158 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | As 1 0.25000 0.25000 0.25000 | -1.42005 1.42005 1.42005 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 2 x 2 x 2 Total points = 8 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -206,7 +206,7 @@ | 3 -0.553079 -0.553079 0.553079 | | 4 -0.553079 0.553079 0.553079 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -214,7 +214,7 @@ | Wannierise: 0.06 Mb | | plot_wannier: 0.06 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.140 (sec) diff --git a/test-suite/tests/testw90_precond_1/gaas1.win b/test-suite/tests/testw90_precond_1/gaas1.win index a826bd37b..8a481984b 100644 --- a/test-suite/tests/testw90_precond_1/gaas1.win +++ b/test-suite/tests/testw90_precond_1/gaas1.win @@ -1,7 +1,7 @@ ! Gallium Arsenide: Tutorial Example 1 ! Test preconditioner - num_wann = 4 + num_wann = 4 num_iter = 40 precond = true use_ws_distance = .false. @@ -18,9 +18,9 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac - + begin projections As:sp3 end projections @@ -30,14 +30,14 @@ end projections mp_grid : 2 2 2 begin kpoints -0.0 0.0 0.0 -0.0 0.0 0.5 -0.0 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.0 -0.5 0.0 0.5 -0.5 0.5 0.0 -0.5 0.5 0.5 +0.0 0.0 0.0 +0.0 0.0 0.5 +0.0 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.0 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.5 0.5 0.5 end kpoints !We set this flag to read the bloch states from diff --git a/test-suite/tests/testw90_precond_2/benchmark.out.default.inp=gaas2.win b/test-suite/tests/testw90_precond_2/benchmark.out.default.inp=gaas2.win index 9267e9870..440761ef2 100644 --- a/test-suite/tests/testw90_precond_2/benchmark.out.default.inp=gaas2.win +++ b/test-suite/tests/testw90_precond_2/benchmark.out.default.inp=gaas2.win @@ -92,13 +92,13 @@ +---------------------------------------------------+ | Execution started on 15Feb2017 at 08:47:45 | +---------------------------------------------------+ - + ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** - + ------ SYSTEM @@ -115,21 +115,21 @@ b_1 -1.106158 -1.106158 1.106158 b_2 1.106158 1.106158 1.106158 b_3 -1.106158 1.106158 -1.106158 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | As 1 0.25000 0.25000 0.25000 | -1.42005 1.42005 1.42005 | *----------------------------------------------------------------------------* - + ------------ K-POINT GRID ------------ - + Grid size = 2 x 2 x 2 Total points = 8 - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 4 | | Number of input Bloch states : 4 | @@ -206,7 +206,7 @@ | 3 -0.553079 -0.553079 0.553079 | | 4 -0.553079 0.553079 0.553079 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -214,7 +214,7 @@ | Wannierise: 0.06 Mb | | plot_wannier: 0.06 Mb | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.136 (sec) diff --git a/test-suite/tests/testw90_precond_2/gaas2.win b/test-suite/tests/testw90_precond_2/gaas2.win index 88ca8531a..75c16e512 100644 --- a/test-suite/tests/testw90_precond_2/gaas2.win +++ b/test-suite/tests/testw90_precond_2/gaas2.win @@ -1,7 +1,7 @@ ! Gallium Arsenide: Tutorial Example 1 ! Test preconditioner with optimisation = 2 (non-GEMM version) - num_wann = 4 + num_wann = 4 num_iter = 40 precond = true optimisation = 2 @@ -19,9 +19,9 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac - + begin projections As:sp3 end projections @@ -31,14 +31,14 @@ end projections mp_grid : 2 2 2 begin kpoints -0.0 0.0 0.0 -0.0 0.0 0.5 -0.0 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.0 -0.5 0.0 0.5 -0.5 0.5 0.0 -0.5 0.5 0.5 +0.0 0.0 0.0 +0.0 0.0 0.5 +0.0 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.0 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.5 0.5 0.5 end kpoints !We set this flag to read the bloch states from diff --git a/test-suite/tests/testw90_write_u_matrices/.gitignore b/test-suite/tests/testw90_write_u_matrices/.gitignore index 3be22f433..1cfa1c5a8 100644 --- a/test-suite/tests/testw90_write_u_matrices/.gitignore +++ b/test-suite/tests/testw90_write_u_matrices/.gitignore @@ -1 +1 @@ -gaas.wout \ No newline at end of file +gaas.wout diff --git a/test-suite/tests/testw90_write_u_matrices/benchmark.out.default.inp=gaas.win b/test-suite/tests/testw90_write_u_matrices/benchmark.out.default.inp=gaas.win index e36d472fd..f85e72bfa 100644 --- a/test-suite/tests/testw90_write_u_matrices/benchmark.out.default.inp=gaas.win +++ b/test-suite/tests/testw90_write_u_matrices/benchmark.out.default.inp=gaas.win @@ -1,4 +1,4 @@ - written on 24May2018 at 11:39:22 + written on 24May2018 at 11:39:22 8 4 4 0.0000000000 +0.0000000000 +0.0000000000 diff --git a/test-suite/tests/testw90_write_u_matrices/gaas.win b/test-suite/tests/testw90_write_u_matrices/gaas.win index 86f268e19..0ada77fe9 100644 --- a/test-suite/tests/testw90_write_u_matrices/gaas.win +++ b/test-suite/tests/testw90_write_u_matrices/gaas.win @@ -1,7 +1,7 @@ ! Gallium Arsenide: Tutorial Example 1 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 use_ws_distance = .false. search_shells=12 @@ -16,9 +16,9 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac - + begin projections As:sp3 end projections @@ -28,14 +28,14 @@ end projections mp_grid : 2 2 2 begin kpoints -0.0 0.0 0.0 -0.0 0.0 0.5 -0.0 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.0 -0.5 0.0 0.5 -0.5 0.5 0.0 -0.5 0.5 0.5 +0.0 0.0 0.0 +0.0 0.0 0.5 +0.0 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.0 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.5 0.5 0.5 end kpoints ! I only plot U matrices diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index bced63419..4b422928d 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -9,10 +9,10 @@ extract_fn = tools parsers.parse_wout.parse tolerance = ( (1.0e-5, 1.0e-5, 'final_centres_x'), (1.0e-5, 1.0e-5, 'final_centres_y'), (1.0e-5, 1.0e-5, 'final_centres_z'), - (3.0e-6, 3.0e-6, 'final_spreads'), - (1.0e-6, 1.0e-6, 'omegaI'), - (1.0e-6, 5.0e-6, 'omegaD'), - (1.0e-6, 1.0e-6, 'omegaOD'), + (3.0e-6, 3.0e-6, 'final_spreads'), + (1.0e-6, 1.0e-6, 'omegaI'), + (1.0e-6, 5.0e-6, 'omegaD'), + (1.0e-6, 1.0e-6, 'omegaOD'), (1.0e-6, 1.0e-6, 'omegaTotal'), (1.0e-6, 1.0e-6, 'near_neigh_dist'), (1.0e-6, 1.0e-6, 'near_neigh_mult'), @@ -27,11 +27,11 @@ extract_fn = tools parsers.parse_wout.parse tolerance = ( (1.0e-5, 1.0e-5, 'final_centres_x'), (1.0e-5, 1.0e-5, 'final_centres_y'), (1.0e-5, 1.0e-5, 'final_centres_z'), - (3.0e-6, 3.0e-6, 'final_spreads'), - (1.0e-6, 1.0e-6, 'omegaIOD_C'), - (1.0e-6, 5.0e-6, 'omegaD'), - (1.0e-5, 1.0e-5, 'omegaRest'), - (1.0e-5, 1.0e-5, 'penaltyfunc'), + (3.0e-6, 3.0e-6, 'final_spreads'), + (1.0e-6, 1.0e-6, 'omegaIOD_C'), + (1.0e-6, 5.0e-6, 'omegaD'), + (1.0e-5, 1.0e-5, 'omegaRest'), + (1.0e-5, 1.0e-5, 'penaltyfunc'), (1.0e-6, 1.0e-6, 'omegaTotal_C'), (1.0e-6, 1.0e-6, 'near_neigh_dist'), (1.0e-6, 1.0e-6, 'near_neigh_mult'), @@ -66,10 +66,10 @@ extract_fn = tools parsers.parse_geninterp_dat.parse tolerance = ( (1.0e-3, 5.0e-3, 'bandenergy'), (1.0e-6, 1.0e-6, 'bandkptx'), (1.0e-6, 1.0e-6, 'bandkpty'), - (1.0e-6, 1.0e-6, 'bandkptz'), + (1.0e-6, 1.0e-6, 'bandkptz'), (1.0e-2, 1.0e-2, 'bandderivx'), (1.0e-2, 1.0e-2, 'bandderivy'), - (1.0e-2, 1.0e-2, 'bandderivz'), + (1.0e-2, 1.0e-2, 'bandderivz'), (1.0e-6, 1.0e-6, 'bandidx')) [POSTW90_MORBDAT_OK] @@ -175,7 +175,7 @@ tolerance = ( (1.0e-6, 1.0e-6, 'nnkpts_g1'), (1.0e-6, 1.0e-6, 'nnkpts_g2'), (1.0e-6, 1.0e-6, 'nnkpts_g3'), (1.0e-6, 1.0e-6, 'nnkpts_k1'), - (1.0e-6, 1.0e-6, 'nnkpts_k2'), + (1.0e-6, 1.0e-6, 'nnkpts_k2'), (1.0e-6, 1.0e-6, 'kpoints_k1'), (1.0e-6, 1.0e-6, 'kpoints_k2')) @@ -232,5 +232,3 @@ tolerance = ( (1.0e-6, 1.0e-6, 'omegaI')) benchmark = default date_fmt = %d%m%Y vcs = git - - diff --git a/test-suite/tools/parsers/__init__.py b/test-suite/tools/parsers/__init__.py index ad8b908b9..392b5c382 100644 --- a/test-suite/tools/parsers/__init__.py +++ b/test-suite/tools/parsers/__init__.py @@ -1,6 +1,6 @@ import os -# show_output: "Global" variable that decides whether the parsers should +# show_output: "Global" variable that decides whether the parsers should # be verbose. Can be changed by setting to 'true' the environment variable # W90VERBOSETESTS @@ -9,4 +9,3 @@ if os.environ.get('W90VERBOSETESTS', 'false').lower() == 'true': show_output = True - diff --git a/test-suite/tools/parsers/parse_boltzwann.py b/test-suite/tools/parsers/parse_boltzwann.py index e96ff8e5c..d9b8cc8fb 100644 --- a/test-suite/tools/parsers/parse_boltzwann.py +++ b/test-suite/tools/parsers/parse_boltzwann.py @@ -23,7 +23,7 @@ def parse_elcond(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue diff --git a/test-suite/tools/parsers/parse_curv_dat.py b/test-suite/tools/parsers/parse_curv_dat.py index 7e31cbee0..aac260f1f 100644 --- a/test-suite/tools/parsers/parse_curv_dat.py +++ b/test-suite/tools/parsers/parse_curv_dat.py @@ -23,7 +23,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue @@ -34,7 +34,7 @@ def parse(fname): # skip blank line continue - if len(pieces) == 4 : + if len(pieces) == 4 : retdict['bandpath'].append(float(pieces[0])) retdict['bandcurvx'].append(float(pieces[1])) retdict['bandcurvy'].append(float(pieces[2])) diff --git a/test-suite/tools/parsers/parse_fermiscan_dat.py b/test-suite/tools/parsers/parse_fermiscan_dat.py index dcbe95d01..491ea1144 100644 --- a/test-suite/tools/parsers/parse_fermiscan_dat.py +++ b/test-suite/tools/parsers/parse_fermiscan_dat.py @@ -23,7 +23,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue @@ -34,7 +34,7 @@ def parse(fname): # skip blank line continue - if len(pieces) == 4 : + if len(pieces) == 4 : retdict['fermienergy'].append(float(pieces[0])) retdict['ahc_x'].append(float(pieces[1])) retdict['ahc_y'].append(float(pieces[2])) diff --git a/test-suite/tools/parsers/parse_geninterp_dat.py b/test-suite/tools/parsers/parse_geninterp_dat.py index cf4ef71b3..6a5d5103b 100644 --- a/test-suite/tools/parsers/parse_geninterp_dat.py +++ b/test-suite/tools/parsers/parse_geninterp_dat.py @@ -23,7 +23,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue diff --git a/test-suite/tools/parsers/parse_gyro_dat.py b/test-suite/tools/parsers/parse_gyro_dat.py index 31ffd6253..1bcf00a0f 100644 --- a/test-suite/tools/parsers/parse_gyro_dat.py +++ b/test-suite/tools/parsers/parse_gyro_dat.py @@ -24,7 +24,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue @@ -35,7 +35,7 @@ def parse(fname): # skip blank line continue - if len(pieces) == 11 : + if len(pieces) == 11 : retdict['efermi'].append(float(pieces[0])) retdict['omega'].append(float(pieces[1])) retdict['gyro_xx'].append(float(pieces[2])) diff --git a/test-suite/tools/parsers/parse_jdos_dat.py b/test-suite/tools/parsers/parse_jdos_dat.py index e3736bd16..023dd0c8b 100644 --- a/test-suite/tools/parsers/parse_jdos_dat.py +++ b/test-suite/tools/parsers/parse_jdos_dat.py @@ -22,7 +22,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue @@ -33,7 +33,7 @@ def parse(fname): # skip blank line continue - if len(pieces) == 2 : + if len(pieces) == 2 : retdict['energy'].append(float(pieces[0])) retdict['jdos'].append(float(pieces[1])) else: diff --git a/test-suite/tools/parsers/parse_kdotp_dat.py b/test-suite/tools/parsers/parse_kdotp_dat.py index 1481ac78e..7036068bc 100644 --- a/test-suite/tools/parsers/parse_kdotp_dat.py +++ b/test-suite/tools/parsers/parse_kdotp_dat.py @@ -22,7 +22,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue @@ -33,7 +33,7 @@ def parse(fname): # skip blank line continue - if len(pieces) == 2 : + if len(pieces) == 2 : retdict['real_part'].append(float(pieces[0])) retdict['imag_part'].append(float(pieces[1])) diff --git a/test-suite/tools/parsers/parse_kubo_dat.py b/test-suite/tools/parsers/parse_kubo_dat.py index 99f837c09..46678bf36 100644 --- a/test-suite/tools/parsers/parse_kubo_dat.py +++ b/test-suite/tools/parsers/parse_kubo_dat.py @@ -24,7 +24,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue @@ -35,7 +35,7 @@ def parse(fname): # skip blank line continue - if len(pieces) == 3 : + if len(pieces) == 3 : retdict['energy'].append(float(pieces[0])) retdict['recond'].append(float(pieces[1])) retdict['imcond'].append(float(pieces[2])) diff --git a/test-suite/tools/parsers/parse_nnkp.py b/test-suite/tools/parsers/parse_nnkp.py index 64dbf8f4a..cbca8e41d 100644 --- a/test-suite/tools/parsers/parse_nnkp.py +++ b/test-suite/tools/parsers/parse_nnkp.py @@ -10,7 +10,7 @@ from . import show_output # Match the lines in the nnkpts block -# Groups: +# Groups: # 0: idx of first kpt # 1: idx of second kpt # 2,3,4: g1,g2,g3 (reciprocal lattice vector needed to bring them together) @@ -39,17 +39,17 @@ def parse(fname): lines = [l.lower() for l in lines] for lno, l in enumerate(lines): - + ############################################################### # Look for 'begin nnkpts' - # Start from the second line after (the immediate next one is just + # Start from the second line after (the immediate next one is just # a count) and stop at 'end nnkpts' if "begin nnkpts" in l: for l2 in lines[lno+2:]: # Skip 1 line match = nnkpts_re.search(l2) if not match or 'end nnkpts' in l2: break - k1, k2, g1, g2, g3 = match.groups() + k1, k2, g1, g2, g3 = match.groups() retdict["nnkpts_k1"].append(int(k1)) retdict["nnkpts_k2"].append(int(k2)) retdict["nnkpts_g1"].append(int(g1)) @@ -59,14 +59,14 @@ def parse(fname): ############################################################### # Look for 'begin kpoints' - # Start from the second line after (the immediate next one is just + # Start from the second line after (the immediate next one is just # a count) and stop at 'end kpoints' if "begin kpoints" in l: for l2 in lines[lno+2:]: # Skip 1 line match = kpts_re.search(l2) if not match or 'end kpoints' in l2: break - k1, k2, k3 = match.groups() + k1, k2, k3 = match.groups() retdict["kpoints_k1"].append(float(k1)) retdict["kpoints_k2"].append(float(k2)) retdict["kpoints_k3"].append(float(k3)) diff --git a/test-suite/tools/parsers/parse_sc_dat.py b/test-suite/tools/parsers/parse_sc_dat.py index cba3410db..520dd4f30 100644 --- a/test-suite/tools/parsers/parse_sc_dat.py +++ b/test-suite/tools/parsers/parse_sc_dat.py @@ -22,7 +22,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + if l.strip().startswith('#'): # Skip headers continue @@ -33,7 +33,7 @@ def parse(fname): # skip blank line continue - if len(pieces) == 2 : + if len(pieces) == 2 : retdict['energy'].append(float(pieces[0])) retdict['shiftcurr'].append(float(pieces[1])) diff --git a/test-suite/tools/parsers/parse_shc_dat.py b/test-suite/tools/parsers/parse_shc_dat.py index cc1f5d07c..f39a66ee6 100644 --- a/test-suite/tools/parsers/parse_shc_dat.py +++ b/test-suite/tools/parsers/parse_shc_dat.py @@ -22,7 +22,7 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + pieces = l.split() if lno == 0: @@ -43,7 +43,7 @@ def parse(fname): continue if freqscan: - if len(pieces) == 4 : + if len(pieces) == 4 : retdict['frequency'].append(float(pieces[1])) retdict['shc_re'].append(float(pieces[2])) retdict['shc_im'].append(float(pieces[3])) @@ -51,7 +51,7 @@ def parse(fname): raise ValueError("Wrong line length ({}, instead of 4); line content: {}".format( len(pieces), l)) else: - if len(pieces) == 3 : + if len(pieces) == 3 : retdict['energy'].append(float(pieces[1])) retdict['shc'].append(float(pieces[2])) else: diff --git a/test-suite/tools/parsers/parse_shc_kpath_bandsdat.py b/test-suite/tools/parsers/parse_shc_kpath_bandsdat.py index b0826ae2e..921f376b3 100644 --- a/test-suite/tools/parsers/parse_shc_kpath_bandsdat.py +++ b/test-suite/tools/parsers/parse_shc_kpath_bandsdat.py @@ -22,13 +22,13 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + pieces = l.split() if len(pieces) == 0: # skip blank line continue - elif len(pieces) == 3: + elif len(pieces) == 3: retdict['path'].append(float(pieces[0])) retdict['energy'].append(float(pieces[1])) retdict['shc'].append(float(pieces[2])) diff --git a/test-suite/tools/parsers/parse_shc_kpath_dat.py b/test-suite/tools/parsers/parse_shc_kpath_dat.py index af4472048..4095d85ec 100644 --- a/test-suite/tools/parsers/parse_shc_kpath_dat.py +++ b/test-suite/tools/parsers/parse_shc_kpath_dat.py @@ -22,13 +22,13 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + pieces = l.split() if len(pieces) == 0: # skip blank line continue - elif len(pieces) == 2: + elif len(pieces) == 2: retdict['path'].append(float(pieces[0])) retdict['shc'].append(float(pieces[1])) else: diff --git a/test-suite/tools/parsers/parse_shc_kslice_dat.py b/test-suite/tools/parsers/parse_shc_kslice_dat.py index cfe29f93c..1f1873ab7 100644 --- a/test-suite/tools/parsers/parse_shc_kslice_dat.py +++ b/test-suite/tools/parsers/parse_shc_kslice_dat.py @@ -22,13 +22,13 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - + pieces = l.split() if len(pieces) == 0: # skip blank line continue - elif len(pieces) == 1: + elif len(pieces) == 1: retdict['shc'].append(float(pieces[0])) else: raise ValueError("Wrong line length ({}, instead of 1); line content: {}".format( diff --git a/test-suite/tools/parsers/parse_werr.py b/test-suite/tools/parsers/parse_werr.py index 1f6273dd5..2e29c25c2 100644 --- a/test-suite/tools/parsers/parse_werr.py +++ b/test-suite/tools/parsers/parse_werr.py @@ -27,12 +27,12 @@ def parse(fname): ############################################################### # Look for 'Exiting...', then take the text of the next line if "Exiting..." in l: - for l2 in lines[lno+1:]: + for l2 in lines[lno+1:]: # I store the stripped, lower-case string retdict['warning_msg'].append(l2.strip().lower()) # For now, I just take one line and stop. # I still do it in a for loop in case 'Exiting...' is on the - # last row, to avoid exceptions. Remove the next 'break' if + # last row, to avoid exceptions. Remove the next 'break' if # you want to get all lines break diff --git a/test-suite/tools/parsers/parse_wout.py b/test-suite/tools/parsers/parse_wout.py index 025123ed8..8905046e7 100644 --- a/test-suite/tools/parsers/parse_wout.py +++ b/test-suite/tools/parsers/parse_wout.py @@ -26,7 +26,7 @@ # 4: w_b completeness_re = re.compile("^\s*\|\s+(\d+)\s+([\d\.-]+)\s+([\d\.-]+)\s+([\d\.-]+)\s*([\d\.]+)\s*") -# Match the 'WF centre and spread' line. +# Match the 'WF centre and spread' line. # Groups: # 0: idx # 1: centre_x @@ -67,7 +67,7 @@ def parse(fname): ############################################################### # Nearest-neighbour Shells - # Start from the fourth line after + # Start from the fourth line after # 'Distance to Nearest-Neighbour Shells', # then stop at the line with ------------------ if "Distance to Nearest-Neighbour Shells" in l: @@ -75,14 +75,14 @@ def parse(fname): match = near_neigh_re.search(l2) if not match or '--------------------------------------' in l2: break - _, dist, mult = match.groups() + _, dist, mult = match.groups() retdict["near_neigh_dist"].append(float(dist)) retdict["near_neigh_mult"].append(int(mult)) continue - + ############################################################### # Completeness relation - # Start from the sixth line after + # Start from the sixth line after # 'Completeness relation is fully satisfied', # then stop at the line with ------------------ if "Completeness relation is fully satisfied" in l: @@ -90,7 +90,7 @@ def parse(fname): match = completeness_re.search(l2) if not match or '--------------------------------------' in l2: break - _, bkx, bky, bkz, bkw = match.groups() + _, bkx, bky, bkz, bkw = match.groups() retdict["completeness_x"].append(float(bkx)) retdict["completeness_y"].append(float(bky)) retdict["completeness_z"].append(float(bkz)) @@ -146,7 +146,7 @@ def parse(fname): retdict["omegaTotal_C"].append(float(match.groups()[0])) continue ############################################################### - + retdict = dict(retdict) if show_output: diff --git a/test-suite/tools/parsers/parse_wpout.py b/test-suite/tools/parsers/parse_wpout.py index 80a161f07..b8012532f 100644 --- a/test-suite/tools/parsers/parse_wpout.py +++ b/test-suite/tools/parsers/parse_wpout.py @@ -25,7 +25,7 @@ # 4: w_b completeness_re = re.compile("^\s*\|\s+(\d+)\s+([\d\.-]+)\s+([\d\.-]+)\s+([\d\.-]+)\s*([\d\.]+)\s*") -# Match the 'WF centre and spread' line. +# Match the 'WF centre and spread' line. # Groups: # 0: idx # 1: centre_x @@ -134,7 +134,7 @@ def parse(fname): ############################################################### # Nearest-neighbour Shells - # Start from the fourth line after + # Start from the fourth line after # 'Distance to Nearest-Neighbour Shells', # then stop at the line with ------------------ if "Distance to Nearest-Neighbour Shells" in l: @@ -142,14 +142,14 @@ def parse(fname): match = near_neigh_re.search(l2) if not match or '--------------------------------------' in l2: break - _, dist, mult = match.groups() + _, dist, mult = match.groups() retdict["near_neigh_dist"].append(float(dist)) retdict["near_neigh_mult"].append(int(mult)) continue - + ############################################################### # Completeness relation - # Start from the sixth line after + # Start from the sixth line after # 'Completeness relation is fully satisfied', # then stop at the line with ------------------ if "Completeness relation is fully satisfied" in l: @@ -157,7 +157,7 @@ def parse(fname): match = completeness_re.search(l2) if not match or '--------------------------------------' in l2: break - _, bkx, bky, bkz, bkw = match.groups() + _, bkx, bky, bkz, bkw = match.groups() retdict["completeness_x"].append(float(bkx)) retdict["completeness_y"].append(float(bky)) retdict["completeness_z"].append(float(bkz)) @@ -197,7 +197,7 @@ def parse(fname): retdict["omegaTotal"].append(float(match.groups()[0])) continue ############################################################### - + retdict = dict(retdict) if show_output: diff --git a/utility/PL_assessment/README b/utility/PL_assessment/README index ce8104d75..31468ba51 100644 --- a/utility/PL_assessment/README +++ b/utility/PL_assessment/README @@ -5,17 +5,17 @@ | Imperial College, London | --------------------------------------------- -Function: To assess principal layer size of a - system from a single cell many +Function: To assess principal layer size of a + system from a single cell many k-point calculation. Requirements: _hr.dat -Usage: Copy hr file to directory containing - executable. Within that directory, +Usage: Copy hr file to directory containing + executable. Within that directory, type: -./PL_assess.x +./PL_assess.x where: @@ -34,9 +34,8 @@ When prompted, enter the seedname. Result: _pl.dat written. It contains 3 coloumns (1): Unit cell number - (2): Average 'on-site' between Wannier functions in - true unit cell, and unit cell (1) away due to + (2): Average 'on-site' between Wannier functions in + true unit cell, and unit cell (1) away due to k-point 'periodicity' (3): Standard devaition of (2) (4): Maximum absolute Hamiltonian value in unit cell - diff --git a/utility/w90pov/.gitignore b/utility/w90pov/.gitignore index 572f077eb..16fe1f36f 100644 --- a/utility/w90pov/.gitignore +++ b/utility/w90pov/.gitignore @@ -1,3 +1,3 @@ obj w90pov -*.mod \ No newline at end of file +*.mod diff --git a/utility/w90pov/Makefile b/utility/w90pov/Makefile index a21c0a580..94b3a105b 100644 --- a/utility/w90pov/Makefile +++ b/utility/w90pov/Makefile @@ -7,7 +7,7 @@ OBJECTS= \ $(OBJ)/main.o GENMODS= \ $(OBJ)/general.o \ - $(OBJ)/io.o + $(OBJ)/io.o MODULES=$(OBJ)/write_df3.o\ $(OBJ)/driver.o diff --git a/utility/w90pov/README b/utility/w90pov/README index c366cc449..57c429a23 100644 --- a/utility/w90pov/README +++ b/utility/w90pov/README @@ -1,5 +1,5 @@ -w90pov is a program for rendering ray-traced isosurfaces using -POV-Ray and .xsf files generated by Wannier90. +w90pov is a program for rendering ray-traced isosurfaces using +POV-Ray and .xsf files generated by Wannier90. It is assumed that POV-Ray v3.7 or higher is installed, available at @@ -9,4 +9,3 @@ For further details of wan2pov, please see the documentation in /doc and the related examples in /examples. (c) 2012, D Aberg - diff --git a/utility/w90pov/doc/w90pov.tex b/utility/w90pov/doc/w90pov.tex index ec7834b8b..e9a7c83dc 100644 --- a/utility/w90pov/doc/w90pov.tex +++ b/utility/w90pov/doc/w90pov.tex @@ -40,16 +40,16 @@ \begin{document} - \title{ + \title{ w90pov manual -} +} \author{Daniel \AA{}berg} \date{\today} \maketitle -This document briefly describes how to use the ray-tracing software \textsf{POV-Ray} to render isosurfaces from {\tt xsf} files generated by the program package \textsf{wannier90}. It is assumed that \textsf{POV-Ray} is already installed. Specifically, to be able to render smooth isosurfaces using tri-linear interpolation, the \textsf{POV-Ray} version number needs to be larger than 3.6 (currently it's in v3.7 RC5, binaries and sources are available at \url{http://www.povray.org/beta}). +This document briefly describes how to use the ray-tracing software \textsf{POV-Ray} to render isosurfaces from {\tt xsf} files generated by the program package \textsf{wannier90}. It is assumed that \textsf{POV-Ray} is already installed. Specifically, to be able to render smooth isosurfaces using tri-linear interpolation, the \textsf{POV-Ray} version number needs to be larger than 3.6 (currently it's in v3.7 RC5, binaries and sources are available at \url{http://www.povray.org/beta}). -A working knowledge of \textsf{POV-Ray} is of course nice, but is no prerequisite. The interested reader is referred to the \textsf{POV-Ray} official site \url{http://www.povray.org/} and Friedrich Lohmueller's tutorial on anaylical geometry, \url{http://www.f-lohmueller.de/pov_tut/a_geo/a_geo__e.htm}. Comments and/or bugs can be sent to {\tt aberg2@llnl.gov}. +A working knowledge of \textsf{POV-Ray} is of course nice, but is no prerequisite. The interested reader is referred to the \textsf{POV-Ray} official site \url{http://www.povray.org/} and Friedrich Lohmueller's tutorial on anaylical geometry, \url{http://www.f-lohmueller.de/pov_tut/a_geo/a_geo__e.htm}. Comments and/or bugs can be sent to {\tt aberg2@llnl.gov}. \subsection*{Compilation} Modify {\tt Makefile} according to your installation and then type `{\tt make}'. @@ -81,7 +81,7 @@ \subsection*{Usage} To render the scene then enter: \mbox{}\\ -\indent {\tt \$> povray .pov +H\{height\} +W\{width\} +A0.14} +\indent {\tt \$> povray .pov +H\{height\} +W\{width\} +A0.14} \mbox{}\\ Of course replace {\tt } with the seedname from the \textsf{wannier90} calculation, and {\tt \{height\} and \{width\} } with the desired size of your picture. The ``{\tt +A}" option enables anti-aliasing. In addition, the output format can be controlled using ``{\tt +F}"$x$, where $x$ can take, for example, the values {\tt C} (compressed Targa-24), {\tt N} (PNG), {\tt P} (PPM), or {\tt T} (uncompressed Targa-24). The output file name can be set using ``{\tt +O}". Please refer to the \textsf{POV-Ray} documentation for further details. @@ -91,7 +91,7 @@ \subsection*{The {\tt w90pov.inp} file} \begin{itemize} \item -{\tt numwan} - integer; \\ +{\tt numwan} - integer; \\ Number of Wannier functions to render. \item @@ -103,7 +103,7 @@ \subsection*{The {\tt w90pov.inp} file} List of {\tt xsf} files to read, of length {\tt numwan}. \item -{\tt isolevel} - real array; \\ +{\tt isolevel} - real array; \\ List of isolevels to render, of length {\tt numwan}. The allowed range {\tt (MAX,MIN)} for a given function is shown during the run. @@ -119,15 +119,15 @@ \subsection*{The {\tt w90pov.inp} file} {\tt wancol} - real array; \\ List of colors in rgb format to use for isosurfaces, of length $3\times${\tt numwan}. The values, three for each color, are assumed to range from 0-1. -\item +\item {\tt trans} - real array;\\ List of degree of transparency for each surface, of length {\tt numwan}. \\ {\tt 0} = opaque; \\ {\tt 1} = transparent. -\item +\item {\tt camera} - character string; \\ -Camera position. There are six choices, valid entries are {\tt x}, {\tt y}, {\tt z}, +Camera position. There are six choices, valid entries are {\tt x}, {\tt y}, {\tt z}, {\tt a1}, {\tt a2}, and {\tt a3}. In each case, the camera is positioned along the corresponding vector. By default, the camera looks at the center of the cell (see {\tt lookpos}). \item @@ -148,19 +148,19 @@ \subsection*{The {\tt w90pov.inp} file} \item {\tt interpolation} - integer number, optional; default: {\tt 2}\\ -Determines the degree of interpolation of isosurface. Use {\tt 2} for production and, e.g., {\tt 1} to test the orientation of the camera. +Determines the degree of interpolation of isosurface. Use {\tt 2} for production and, e.g., {\tt 1} to test the orientation of the camera. -\item +\item {\tt zoom} - real number;\\ Zoom factor. Here you have to play around. It's recommended to set {\tt isopm} to an array of zeros or set {\tt interpolation} to zero when finding to the best position and zoom. -\item +\item {\tt cellim} - real array, optional; default: {\tt 0\ 1\ 0\ 1\ 0\ 1}; \\ Defines a ``box'' in which atoms are rendered. The format is \\ {\tt } \\ and is given in units of the Bravais lattice vectors. Thus, the default values correspond to the atoms inside the unit cell. Note that the code accepts non-integer numbers. -\item +\item {\tt cutsphere} - real number, optional; no default; \\ Any atom that is located outside a sphere, centered at {\tt lookat}, having radius {\tt cutsphere} will not be rendered. @@ -182,7 +182,7 @@ \subsection*{Examples} Rendering of four $d$-orbitals centered at Pd atoms in PdN$_2$, see \fig{apa1}. \item {\tt examples/2.PdN2\_2} \\ -Magnification of one of Pd $d$-orbitals, see \fig{apa2}. Here I've used {\tt lookpos} and {\tt cutsphere}. You will need to copy across {\tt pdn2\_00004.xsf} from example 1. Note that {\tt aspectratio} is set to {\tt 2.0}, so make sure to specify the correct ratio between the width and height when rendering (``$+${\tt H}$\{x\}$ $+${\tt W}$\{2x\}$"). +Magnification of one of Pd $d$-orbitals, see \fig{apa2}. Here I've used {\tt lookpos} and {\tt cutsphere}. You will need to copy across {\tt pdn2\_00004.xsf} from example 1. Note that {\tt aspectratio} is set to {\tt 2.0}, so make sure to specify the correct ratio between the width and height when rendering (``$+${\tt H}$\{x\}$ $+${\tt W}$\{2x\}$"). \item {\tt examples/3.PdN2\_3} \\ Same orbital as in the last example (i.e., you will need to copy across {\tt pdn2\_00004.xsf} from example 1), but with several transparent isosurfaces (see \fig{apa3}). This was generated using the example input file, and manually editing the file {\tt blobs.inc}. So, to create multiple isosurfaces, find a line with {\tt elblob}, copy this as many times you wish, and edit the first and last number in each line. These numbers correspond to the isolevel and transparency, respectively. To render this figure, first run \textsf{w90pov}, copy {\tt blobs.inc\_more} to {\tt blobs.inc}, and run \textsf{povray}. @@ -193,41 +193,41 @@ \subsection*{Examples} \item {\tt examples/5.LaBr3\_2} \\ Lanthanum $f$-orbital in LaBr$_3$, see left panel in \fig{apa5}. \item {\tt examples/6.LaBr3\_3} \\ -Lanthanum $f$-orbital in LaBr$_3$, see right panel in \fig{apa5}. This represents a manual ``tweak'' of example 5. You will need to copy across the two {\tt df3} files generated in example 5. In the file {\tt mydefs.inc} you'll find a new isosurface-macro ({\tt elblob2}) that turns the ``blob'' into glass. Also, the camera-type has been changed into perspective (instead of orthographic), a plane and sky have been added, and finally the scene is rendered using photons (that is, realistic reflection/refraction). +Lanthanum $f$-orbital in LaBr$_3$, see right panel in \fig{apa5}. This represents a manual ``tweak'' of example 5. You will need to copy across the two {\tt df3} files generated in example 5. In the file {\tt mydefs.inc} you'll find a new isosurface-macro ({\tt elblob2}) that turns the ``blob'' into glass. Also, the camera-type has been changed into perspective (instead of orthographic), a plane and sky have been added, and finally the scene is rendered using photons (that is, realistic reflection/refraction). \end{enumerate} \newpage \begin{figure} \includegraphics[width=2.0in]{figs/pdn2_1} \caption{Four $d$-orbitals in PdN$_2$.} - \label{apa1} + \label{apa1} \end{figure} \begin{figure} \includegraphics[width=3.0in]{figs/pdn2_2} \caption{One of the $d$-orbitals in PdN$_2$.} - \label{apa2} + \label{apa2} \end{figure} - + \begin{figure} \includegraphics[width=4.0in]{figs/pdn2_3} \caption{One of the $d$-orbitals in PdN$_2$ with several transparent isosurfaces.} - \label{apa3} + \label{apa3} \end{figure} - + \begin{figure} \includegraphics[width=4.0in]{figs/labr3_1} \caption{Bromine $p$-orbital in LaBr$_3$.} - \label{apa4} + \label{apa4} \end{figure} \begin{figure} \includegraphics[width=2.0in]{figs/labr3_2} \includegraphics[width=2.0in]{figs/labr3_3} \caption{Lanthanum $f$-orbital in LaBr$_3$.} - \label{apa5} + \label{apa5} \end{figure} - + diff --git a/utility/w90pov/examples/1.PdN2_1/w90pov.inp b/utility/w90pov/examples/1.PdN2_1/w90pov.inp index 18a5c3b32..f3cba7b20 100644 --- a/utility/w90pov/examples/1.PdN2_1/w90pov.inp +++ b/utility/w90pov/examples/1.PdN2_1/w90pov.inp @@ -1,6 +1,6 @@ numwan = 4 wanlist = 4 6 12 18 -seedname = pdn2 +seedname = pdn2 camera = a2 isolevel = 3.0 3.0 3.0 3.0 trans=0 0 0 0 diff --git a/utility/w90pov/examples/2.PdN2_2/w90pov.inp b/utility/w90pov/examples/2.PdN2_2/w90pov.inp index 563d31098..406b23f35 100644 --- a/utility/w90pov/examples/2.PdN2_2/w90pov.inp +++ b/utility/w90pov/examples/2.PdN2_2/w90pov.inp @@ -1,10 +1,10 @@ numwan = 1 -wanlist = 4 -seedname = pdn2 +wanlist = 4 +seedname = pdn2 camera = a2 -isolevel = 3.0 -trans=0 -isopm = 2 +isolevel = 3.0 +trans=0 +isopm = 2 wancol = 1.0 0.7 0.1 radialfactor=0.4 interpolation=2 diff --git a/utility/w90pov/examples/3.PdN2_3/blobs.inc_more b/utility/w90pov/examples/3.PdN2_3/blobs.inc_more index 6c39f66fb..127948fdd 100644 --- a/utility/w90pov/examples/3.PdN2_3/blobs.inc_more +++ b/utility/w90pov/examples/3.PdN2_3/blobs.inc_more @@ -5,4 +5,3 @@ elblobpm( 2.5000,max_004,min_004,w004p,w004m,c004_d1,c004_d2,c004_d3,co004,mine0 elblobpm( 3.5000,max_004,min_004,w004p,w004m,c004_d1,c004_d2,c004_d3,co004,mine004,0.50) elblobpm( 4.5000,max_004,min_004,w004p,w004m,c004_d1,c004_d2,c004_d3,co004,mine004,0.50) elblobpm( 5.5000,max_004,min_004,w004p,w004m,c004_d1,c004_d2,c004_d3,co004,mine004,0.50) - diff --git a/utility/w90pov/examples/3.PdN2_3/w90pov.inp b/utility/w90pov/examples/3.PdN2_3/w90pov.inp index b25885e20..1ba515fb8 100644 --- a/utility/w90pov/examples/3.PdN2_3/w90pov.inp +++ b/utility/w90pov/examples/3.PdN2_3/w90pov.inp @@ -1,10 +1,10 @@ numwan = 1 -wanlist = 4 -seedname = pdn2 +wanlist = 4 +seedname = pdn2 camera = a2 -isolevel = 3.0 -trans=0 -isopm = 2 +isolevel = 3.0 +trans=0 +isopm = 2 wancol = 1.0 0.7 0.1 radialfactor=0.32 bondrad=0.1 diff --git a/utility/w90pov/examples/4.LaBr3_1/w90pov.inp b/utility/w90pov/examples/4.LaBr3_1/w90pov.inp index 05f0fa9bf..bb1c7e8b6 100644 --- a/utility/w90pov/examples/4.LaBr3_1/w90pov.inp +++ b/utility/w90pov/examples/4.LaBr3_1/w90pov.inp @@ -11,4 +11,3 @@ radialfactor=0.5 interpolation=2 zoom = 30 aspectratio=2 - \ No newline at end of file diff --git a/utility/w90pov/examples/5.LaBr3_2/w90pov.inp b/utility/w90pov/examples/5.LaBr3_2/w90pov.inp index 952648994..1eee985ac 100644 --- a/utility/w90pov/examples/5.LaBr3_2/w90pov.inp +++ b/utility/w90pov/examples/5.LaBr3_2/w90pov.inp @@ -1,6 +1,6 @@ numwan = 1 wanlist = 4 -seedname = labr3 +seedname = labr3 camera = a1 isolevel = 2. trans=0 diff --git a/utility/w90pov/examples/6.LaBr3_3/densities.inc b/utility/w90pov/examples/6.LaBr3_3/densities.inc index 9f48242cb..feba64d45 100644 --- a/utility/w90pov/examples/6.LaBr3_3/densities.inc +++ b/utility/w90pov/examples/6.LaBr3_3/densities.inc @@ -1,4 +1,4 @@ - + #declare max_004= 5.2749000; #declare min_004= -5.2210000; #declare w004p = function { @@ -9,5 +9,3 @@ #declare c004_d2 = < 11.9463703, 20.6917204, 0.0000000>; #declare c004_d3 = < 0.0000000, 0.0000000, 13.5330890>; #declare co004 = < -8.1639200, 0.0000000, -4.6998960>; - - diff --git a/utility/w90pov/examples/6.LaBr3_3/labr3.pov b/utility/w90pov/examples/6.LaBr3_3/labr3.pov index 2030c648d..8ec16f203 100644 --- a/utility/w90pov/examples/6.LaBr3_3/labr3.pov +++ b/utility/w90pov/examples/6.LaBr3_3/labr3.pov @@ -9,13 +9,13 @@ spacing 0.005 autostop 0 jitter 0 } -} +} #include "colors.inc" #include "math.inc" #include "glass.inc" plane { <0, 0, 1>, -0.0 - pigment {color rgb 2.0 } + pigment {color rgb 2.0 } //pigment { // checker color Red, color Blue //} @@ -37,7 +37,7 @@ photons { translate -1 } } - + // wannier stuff #include "mydefs.inc" diff --git a/utility/w90pov/examples/6.LaBr3_3/mydefs.inc b/utility/w90pov/examples/6.LaBr3_3/mydefs.inc index 076b3a79a..bc8d168e9 100644 --- a/utility/w90pov/examples/6.LaBr3_3/mydefs.inc +++ b/utility/w90pov/examples/6.LaBr3_3/mydefs.inc @@ -25,7 +25,7 @@ camera{ } background { color rgb<1.0,1.0,1.0>} - light_source { lookpos+a3+0.3*a1 rgb <1.0,1.0,1.0> + light_source { lookpos+a3+0.3*a1 rgb <1.0,1.0,1.0> photons { reflection on refraction on @@ -101,7 +101,7 @@ camera{ #macro elblob1(level, thenorm, fun, c1, c2, c3, corg, col, trans) object{ - isosurface { + isosurface { function { level/abs(thenorm) - fun( x, y, z) } accuracy 0.00001 contained_by { box { <0,0,0>,<1.0,1.0,1.0> } } @@ -109,7 +109,7 @@ object{ pigment { rgbt } finish { phong 0.7 phong_size 90 } } - matrix < + matrix < c1.x,c1.y,c1.z, c2.x,c2.y,c2.z, c3.x,c3.y,c3.z, @@ -122,7 +122,7 @@ object{ #macro elblob2(level, thenorm, fun, c1, c2, c3, corg, col, trans) object{ - isosurface { + isosurface { function { level/abs(thenorm) - fun( x, y, z) } accuracy 0.00001 contained_by { box { <0,0,0>,<1.0,1.0,1.0> } } @@ -145,11 +145,11 @@ photons{ target reflection on refraction on - collect off + collect off } } - matrix < + matrix < c1.x,c1.y,c1.z, c2.x,c2.y,c2.z, c3.x,c3.y,c3.z, @@ -164,4 +164,3 @@ photons{ elblob2(level, maxp, funp, c1, c2, c3, corg, col, trans) elblob2(level, minp, funm, c1, c2, c3, corg, CW_angle (col,60), trans) #end - diff --git a/utility/w90pov/src/write_df3.c b/utility/w90pov/src/write_df3.c index 67c6fa59e..f6c7e4409 100644 --- a/utility/w90pov/src/write_df3.c +++ b/utility/w90pov/src/write_df3.c @@ -10,7 +10,7 @@ // Code to enable use of the POV-Ray ray-tracing software for // // the rendering of Wannier function isosurfaces from .xsf // // files generated by Wannier90. // -//------------------------------------------------------------// +//------------------------------------------------------------// #include #include @@ -21,12 +21,12 @@ enum { big_endian=10 , little_endian=20 , unknown_endian=99 }; int get_native_byteorder(void) { int native_byteorder, native_intsize ; - + union { char cvec[sizeof(int)/sizeof(char)]; int ival; } x; - + if(sizeof(char) != 1) { fprintf(stderr,"@%s:%d: The byteorder detection and swapping routines " "require sizeof(char) = 1. This code is compiled so that " @@ -34,7 +34,7 @@ int get_native_byteorder(void) { __FILE__,__LINE__,(int) sizeof(char)); exit(1); } - + native_intsize = sizeof(int); x.ival = 99; if(x.cvec[0] == 99) @@ -46,24 +46,24 @@ int get_native_byteorder(void) { __FILE__,__LINE__); exit(1); } - + return native_byteorder; } void write_df3_(int nx[1], int *ny, int *nz, int *num, double *wanfun, double *maxv, double *minv) { FILE *pekp, *pekm; - int nnx, nny, nnz, i; + int nnx, nny, nnz, i; unsigned short valp, valm; double maxp, minp, c, tmp; char filenamep[30]; char filenamem[30]; int endian; - + maxp=-1e6; minp=1e6; - + c=65535.0; - + endian=get_native_byteorder(); if(sizeof(short)!=2) { @@ -76,19 +76,19 @@ void write_df3_(int nx[1], int *ny, int *nz, int *num, double *wanfun, double *m printf("will write %s\n",filenamep); - if((pekp=fopen(filenamep,"wb"))==NULL) { + if((pekp=fopen(filenamep,"wb"))==NULL) { printf("Can't open %s\n",filenamep); exit(99);} - if((pekm=fopen(filenamem,"wb"))==NULL) { + if((pekm=fopen(filenamem,"wb"))==NULL) { printf("Can't open %s\n",filenamem); exit(99);} - + nnx=*nx; nny=*ny; nnz=*nz; printf("%d %d %d\n",nnx,nny,nnz); - + fputc((nnx/256)%256,pekp); fputc(nnx%256,pekp); fputc((nny/256)%256,pekp); @@ -114,15 +114,15 @@ void write_df3_(int nx[1], int *ny, int *nz, int *num, double *wanfun, double *m printf("MAX=%f\n",maxp); printf("MIN=%f\n",minp); //printf("ZERO= %f \n",-minp/(maxp-minp)); - + for(i=0;i}$ \wvdw$\tt{.x}$ $\tt{seedname.vdw}$ -and the output is written to a file $\tt{seedname.vdw.out}$. +and the output is written to a file $\tt{seedname.vdw.out}$. \section{Example: benzene dimer} @@ -173,7 +173,7 @@ \subsection{Valence (fully occupied) MLWFs} $\tt{.mmn}$, $\tt{.amn}$, $\tt{.eig}$ and $\tt{.win}$ files are provided. The $\tt{.mmn}$ file will need to be gunzipped. -First, run +First, run $\tt{\$>}$ \wannier\ $\tt{seedname}$ @@ -184,9 +184,9 @@ \subsection{Valence (fully occupied) MLWFs} and edit $\tt{seedname.in.vdw}$ to ensure that the two molecular fragments are specified correctly, and to group the data corresponding -to the MLWF centres, spreads and occupancies by molecular fragment. +to the MLWF centres, spreads and occupancies by molecular fragment. -Then run +Then run $\tt{\$>}$ \wvdw$\tt{.x}$ $\tt{seedname.in.vdw}$ @@ -202,9 +202,9 @@ \subsection{Disentangled (partially occupied) MLWFs} If we now consider higher-lying states (keeping the valence manifold explicitly included using a frozen window), we may disentangle 18 partially occupied MLWFs per molecule that, unlike the valence-only -case, retain the symmetry of the molecule. +case, retain the symmetry of the molecule. -First, run +First, run $\tt{\$>}$ \wannier\ $\tt{seedname}$ @@ -215,22 +215,22 @@ \subsection{Disentangled (partially occupied) MLWFs} and edit $\tt{seedname.in.vdw}$ to ensure that the two molecular fragments are specified correctly and to group the data corresponding -to the MLWF centres, spreads and occupancies by molecular fragment. +to the MLWF centres, spreads and occupancies by molecular fragment. In addition, as disentanglement is being used, the direction for $p$-orbital splitting for each fragment and occupancy threshold for -applying the splitting on MLWFs will need to be set appropriately. +applying the splitting on MLWFs will need to be set appropriately. -The MLWFs centred on the C atoms are of atomic $p$-like character and, +The MLWFs centred on the C atoms are of atomic $p$-like character and, according to the methods described in AHM11, they are split into two -lobes of $s$-like character, which is done by specifying in the input file -the direction in which the $p$-orbital lobes point. +lobes of $s$-like character, which is done by specifying in the input file +the direction in which the $p$-orbital lobes point. In this particular example, the benzene molecules are in the $x$-$y$ plane and the $p$-orbitals point along the $z$-direction, hence this is the direction in which all the $p$-orbitals must be -split. Hence, the lines following $\tt{pxyz}$ in the input file -should read $\tt{F\ F\ T}$. +split. Hence, the lines following $\tt{pxyz}$ in the input file +should read $\tt{F\ F\ T}$. The orbitals that need to be split are easily identified in $\tt{seedname.vdw}$ by their occupancies, which will be around @@ -242,36 +242,36 @@ \subsection{Disentangled (partially occupied) MLWFs} $\tt{\$>}$ \wvdw$\tt{.x}$ $\tt{seedname.in.vdw}$ -As before, the output is written to a file $\tt{seedname.in.vdw.out}$ -and the van der Waals energy and effective $C_6$ coefficient appears +As before, the output is written to a file $\tt{seedname.in.vdw.out}$ +and the van der Waals energy and effective $C_6$ coefficient appears towards the bottom. -Reference output files can be found in +Reference output files can be found in $\tt{utility/wvdw/examples/benzene\_s\_cond/ref/}$. -\subsection{Spin polarised systems} +\subsection{Spin polarised systems} -For spin-polarised systems, two separate W90 runs are required for +For spin-polarised systems, two separate W90 runs are required for each spin channel (up/down), so care must be taken with the following: \begin{itemize} -\item The number of electrons per cell, $\tt{num\_valence\_bands}$, +\item The number of electrons per cell, $\tt{num\_valence\_bands}$, may differ in the up/down cases. -\item The number of electrons per state, $\tt{num\_elec\_per\_state}$, +\item The number of electrons per state, $\tt{num\_elec\_per\_state}$, has to be set to $\tt{1}$ ($\tt{2}$ is the default value). -\item There will be two input files generated, namely +\item There will be two input files generated, namely $\tt{seedname\_up.vdw}$ and $\tt{seedname\_dn.vdw}$. -These have to be merged into one input file for the -vdW utility, and the centres sorted by fragment as before. +These have to be merged into one input file for the +vdW utility, and the centres sorted by fragment as before. -\item The $\tt{amalgamate}$ keyword in the input file has to be set +\item The $\tt{amalgamate}$ keyword in the input file has to be set to $\tt{T}$ so that cocentric MLWFs are amalgamated into one. -\item The number of MLWFs per fragment, $\tt{num\_wann}$, should -be changed in the input file to the original number of MLWFs used +\item The number of MLWFs per fragment, $\tt{num\_wann}$, should +be changed in the input file to the original number of MLWFs used in Wannier90 for both up/down calculations. \end{itemize} diff --git a/utility/w90vdw/examples/benzene_s_cond/benzene_s_cond.amn b/utility/w90vdw/examples/benzene_s_cond/benzene_s_cond.amn index 62484ee64..389c8e981 100644 --- a/utility/w90vdw/examples/benzene_s_cond/benzene_s_cond.amn +++ b/utility/w90vdw/examples/benzene_s_cond/benzene_s_cond.amn @@ -1,4 +1,4 @@ - Created on 20Jul2011 at 15:42:59 + Created on 20Jul2011 at 15:42:59 250 1 36 1 1 1 0.262560571951 0.000000000000 2 1 1 0.262138521805 0.000000000000 diff --git a/utility/w90vdw/examples/benzene_s_cond/benzene_s_cond.win b/utility/w90vdw/examples/benzene_s_cond/benzene_s_cond.win index 3893c27c3..2be5bbcbb 100644 --- a/utility/w90vdw/examples/benzene_s_cond/benzene_s_cond.win +++ b/utility/w90vdw/examples/benzene_s_cond/benzene_s_cond.win @@ -31,7 +31,7 @@ end kpoints begin unit_cell_cart bohr -30.00000000000000 0.000000000000000 0.000000000000000 +30.00000000000000 0.000000000000000 0.000000000000000 -15.000000000000000 25.98076211353315940291 0.000000000000000 0.000000000000000 0.000000000000000 60.00000000000000 end_unit_cell_cart diff --git a/utility/w90vdw/examples/benzene_s_cond/ref/benzene_s_cond.wout b/utility/w90vdw/examples/benzene_s_cond/ref/benzene_s_cond.wout index 1084ee049..e040676e3 100644 --- a/utility/w90vdw/examples/benzene_s_cond/ref/benzene_s_cond.wout +++ b/utility/w90vdw/examples/benzene_s_cond/ref/benzene_s_cond.wout @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -71,23 +71,23 @@ +---------------------------------------------------+ | Execution started on 12Jul2012 at 10:12:02 | +---------------------------------------------------+ - + ------ SYSTEM ------ - + Lattice Vectors (Bohr) a_1 30.000000 0.000000 0.000000 a_2 -15.000000 25.980762 0.000000 a_3 0.000000 0.000000 60.000000 - + Unit Cell Volume: 46765.37180 (Bohr^3) - + Reciprocal-Space Vectors (Bohr^-1) b_1 0.209440 0.120920 0.000000 b_2 0.000000 0.241840 0.000000 b_3 0.000000 0.000000 0.104720 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Bohr) | +----------------------------------------------------------------------------+ @@ -116,11 +116,11 @@ | H 11 0.56550 0.42119 0.38333 | 10.64712 10.94276 23.00000 | | H 12 0.72171 0.42119 0.38333 | 15.33364 10.94276 23.00000 | *----------------------------------------------------------------------------* - + ----------- PROJECTIONS ----------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -161,20 +161,20 @@ | 0.72 0.70 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 0.84 0.70 0.38 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + ------------ K-POINT GRID ------------ - + Grid size = 1 x 1 x 1 Total points = 1 - + *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Bohr^-1) | +----------------------------------------------------------------------------+ | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 36 | | Number of input Bloch states : 250 | @@ -262,7 +262,7 @@ | 3 0.209440 -0.120920 0.000000 | | 4 0.000000 0.241840 0.000000 | +----------------------------------------------------------------------------+ - + +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ @@ -275,7 +275,7 @@ | 3 0.209440 -0.120920 0.000000 11.398633 | | 4 0.000000 0.241840 0.000000 11.398633 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -288,7 +288,7 @@ | Wannierise: 0.62 Mb | | However, this will result in more i/o and slow down the calculation | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.013 (sec) @@ -319,15 +319,15 @@ | 1 213 30 1 | +----------------------------------------------------------------------------+ - Unitarised projection of Wannier functions - ------------------------------------------ + Unitarised projection of Wannier functions + ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done Using an inner window (linner = T) In dis_proj_froz... done - Extraction of optimally-connected subspace - ------------------------------------------ + Extraction of optimally-connected subspace + ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS @@ -439,12 +439,12 @@ Writing checkpoint file benzene_s_cond.chk... done - + *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Bohr^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV - + ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( 12.990388, 17.271607, 14.999991 ) 2.19374812 @@ -484,7 +484,7 @@ WF centre and spread 35 ( 10.975777, 18.488658, 22.999025 ) 2.24043241 WF centre and spread 36 ( 15.004976, 18.488663, 22.999025 ) 2.24041983 Sum of centres and spreads (467.653692,539.999995,684.000010 ) 107.95327041 - + 0 0.108E+03 107.9532704096 7.77 <-- CONV O_D= 0.0000065 O_OD= 18.9004299 O_TOT= 107.9532704 <-- SPRD ------------------------------------------------------------------------------ @@ -526,7 +526,7 @@ WF centre and spread 35 ( 10.978678, 18.482350, 22.969099 ) 2.31350080 WF centre and spread 36 ( 15.002372, 18.482087, 22.968996 ) 2.31399861 Sum of centres and spreads (467.653828,540.000077,684.001032 ) 107.57663560 - + 1 -0.377E+00 107.5766356003 7.78 <-- CONV O_D= 0.0000138 O_OD= 18.5237878 O_TOT= 107.5766356 <-- SPRD Delta: O_D= 0.7253367E-05 O_OD= -0.3766421E+00 O_TOT= -0.3766348E+00 <-- DLTA @@ -573,7 +573,7 @@ WF centre and spread 35 ( 10.994072, 18.457035, 22.833480 ) 2.37567888 WF centre and spread 36 ( 14.986690, 18.457034, 22.833478 ) 2.37568347 Sum of centres and spreads (467.653715,539.999995,684.000000 ) 107.53646116 - + Spreads (Bohr^2) Omega I = 89.052833979 ================ Omega D = 0.000011852 Omega OD = 18.483615332 @@ -821,5 +821,5 @@ |dis: main : 1 7.236| |wann: main_gamma : 1 0.121| *---------------------------------------------------------------------------* - + All done: wannier90 exiting diff --git a/utility/w90vdw/examples/benzene_s_cond/ref/benzene_s_cond_centres.xyz b/utility/w90vdw/examples/benzene_s_cond/ref/benzene_s_cond_centres.xyz index 99f66d1c6..3896c833c 100644 --- a/utility/w90vdw/examples/benzene_s_cond/ref/benzene_s_cond_centres.xyz +++ b/utility/w90vdw/examples/benzene_s_cond/ref/benzene_s_cond_centres.xyz @@ -1,5 +1,5 @@ 36 - Wannier centres, written by Wannier90 on12Jul2012 at 10:12:07 + Wannier centres, written by Wannier90 on12Jul2012 at 10:12:07 X 6.87421307 9.14966728 7.98652984 X 5.82470426 7.33171193 7.98654263 X 7.92372300 7.33171197 7.98654160 diff --git a/utility/w90vdw/examples/benzene_s_val/benzene_s_val.amn b/utility/w90vdw/examples/benzene_s_val/benzene_s_val.amn index 878d843e8..0b01cd1f9 100644 --- a/utility/w90vdw/examples/benzene_s_val/benzene_s_val.amn +++ b/utility/w90vdw/examples/benzene_s_val/benzene_s_val.amn @@ -1,4 +1,4 @@ - Created on 3Jun2010 at 12:52:22 + Created on 3Jun2010 at 12:52:22 30 1 30 1 1 1 0.260336578612 0.000000000000 2 1 1 -0.259912183691 0.000000000000 diff --git a/utility/w90vdw/examples/benzene_s_val/benzene_s_val.win b/utility/w90vdw/examples/benzene_s_val/benzene_s_val.win index f024a975a..08c513031 100644 --- a/utility/w90vdw/examples/benzene_s_val/benzene_s_val.win +++ b/utility/w90vdw/examples/benzene_s_val/benzene_s_val.win @@ -17,7 +17,7 @@ translate_home_cell = true write_xyz = true write_vdw_data = true -mp_grid : 1 1 1 +mp_grid : 1 1 1 gamma_only : true begin kpoints 0.0 0.0 0.0 @@ -25,7 +25,7 @@ end kpoints begin unit_cell_cart bohr -30.00000000000000 0.000000000000000 0.000000000000000 +30.00000000000000 0.000000000000000 0.000000000000000 -15.000000000000000 25.98076211353315940291 0.000000000000000 0.000000000000000 0.000000000000000 60.00000000000000 end unit_cell_cart diff --git a/utility/w90vdw/examples/benzene_s_val/ref/benzene_s_val.wout b/utility/w90vdw/examples/benzene_s_val/ref/benzene_s_val.wout index 993e547c1..86eca6106 100644 --- a/utility/w90vdw/examples/benzene_s_val/ref/benzene_s_val.wout +++ b/utility/w90vdw/examples/benzene_s_val/ref/benzene_s_val.wout @@ -1,4 +1,4 @@ - + +---------------------------------------------------+ | | | WANNIER90 | @@ -71,23 +71,23 @@ +---------------------------------------------------+ | Execution started on 12Jul2012 at 11:51:11 | +---------------------------------------------------+ - + ------ SYSTEM ------ - + Lattice Vectors (Bohr) a_1 30.000000 0.000000 0.000000 a_2 -15.000000 25.980762 0.000000 a_3 0.000000 0.000000 60.000000 - + Unit Cell Volume: 46765.37180 (Bohr^3) - + Reciprocal-Space Vectors (Bohr^-1) b_1 0.209440 0.120920 0.000000 b_2 0.000000 0.241840 0.000000 b_3 0.000000 0.000000 0.104720 - + *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Bohr) | +----------------------------------------------------------------------------+ @@ -116,11 +116,11 @@ | H 11 0.56550 0.42119 0.38333 | 10.64712 10.94276 23.00000 | | H 12 0.72171 0.42119 0.38333 | 15.33364 10.94276 23.00000 | *----------------------------------------------------------------------------* - + ----------- PROJECTIONS ----------- - + +----------------------------------------------------------------------------+ | Frac. Coord. l mr r z-axis x-axis Z/a | +----------------------------------------------------------------------------+ @@ -155,20 +155,20 @@ | 1.36 1.32 0.72 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | | 1.59 1.32 0.72 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | +----------------------------------------------------------------------------+ - + ------------ K-POINT GRID ------------ - + Grid size = 1 x 1 x 1 Total points = 1 - + *----------------------------------------------------------------------------* | k-point Fractional Coordinate Cartesian Coordinate (Bohr^-1) | +----------------------------------------------------------------------------+ | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | *----------------------------------------------------------------------------* - - + + *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 30 | | Number of input Bloch states : 30 | @@ -249,7 +249,7 @@ | 3 0.209440 -0.120920 0.000000 | | 4 0.000000 0.241840 0.000000 | +----------------------------------------------------------------------------+ - + +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ @@ -262,7 +262,7 @@ | 3 0.209440 -0.120920 0.000000 11.398633 | | 4 0.000000 0.241840 0.000000 11.398633 | +----------------------------------------------------------------------------+ - + *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | @@ -273,7 +273,7 @@ | Wannierise: 0.34 Mb | | However, this will result in more i/o and slow down the calculation | *----------------------------------------------------------------------------* - + Starting a new Wannier90 calculation ... Time to get kmesh 0.012 (sec) @@ -286,12 +286,12 @@ Writing checkpoint file benzene_s_val.chk... done - + *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Bohr^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV - + ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( 27.990372, 43.306950, 15.001891 ) 2.22044942 @@ -325,7 +325,7 @@ WF centre and spread 29 ( 25.992977, 44.457106, 22.948290 ) 2.37340273 WF centre and spread 30 ( 29.987782, 44.457109, 22.948289 ) 2.37339387 Sum of centres and spreads (779.711437,**********,569.995870 ) 1443.64192688 - + 0 0.144E+04 1443.6419268760 0.08 <-- CONV O_D= 1349.2020947 O_OD= 19.7402520 O_TOT= 1443.6419269 <-- SPRD ------------------------------------------------------------------------------ @@ -361,7 +361,7 @@ WF centre and spread 29 ( -4.021701, -7.502757, 22.990559 ) 2.33172653 WF centre and spread 30 ( 0.002679, -7.503405, 22.990798 ) 2.33222323 Sum of centres and spreads (-60.289180,**********,570.003376 ) 92.66040095 - + 1 -0.135E+04 92.6604009504 0.08 <-- CONV O_D= 0.0004787 O_OD= 17.9603421 O_TOT= 92.6604010 <-- SPRD Delta: O_D= -0.1349202E+04 O_OD= -0.1779910E+01 O_TOT= -0.1350982E+04 <-- DLTA @@ -402,7 +402,7 @@ WF centre and spread 29 ( -4.023445, -7.502853, 23.000265 ) 2.33105926 WF centre and spread 30 ( 0.004208, -7.502853, 23.000265 ) 2.33106157 Sum of centres and spreads (-60.288569,**********,570.000000 ) 92.53067015 - + Spreads (Bohr^2) Omega I = 74.699580210 ================ Omega D = 0.000461708 Omega OD = 17.830628230 @@ -428,5 +428,5 @@ |overlap: read : 1 0.012| |wann: main_gamma : 1 0.070| *---------------------------------------------------------------------------* - + All done: wannier90 exiting diff --git a/utility/w90vdw/examples/benzene_s_val/ref/benzene_s_val_centres.xyz b/utility/w90vdw/examples/benzene_s_val/ref/benzene_s_val_centres.xyz index f3edd91d9..3bb8f55fa 100644 --- a/utility/w90vdw/examples/benzene_s_val/ref/benzene_s_val_centres.xyz +++ b/utility/w90vdw/examples/benzene_s_val/ref/benzene_s_val_centres.xyz @@ -1,5 +1,5 @@ 30 - Wannier centres, written by Wannier90 on12Jul2012 at 11:51:11 + Wannier centres, written by Wannier90 on12Jul2012 at 11:51:11 X 6.87421310 9.16473619 7.93813921 X 7.82032332 8.48391048 8.22329881 X 7.81829017 7.39257949 12.46108240 diff --git a/wannier90.pc.cmake b/wannier90.pc.cmake deleted file mode 100644 index cbd76669a..000000000 --- a/wannier90.pc.cmake +++ /dev/null @@ -1,11 +0,0 @@ -Name: wannier -Version: ${PROJECT_VERSION} -Description: Compute maximally-localised Wannier functions. -URL: http://www.wannier90.org - -Prefix: ${CMAKE_INSTALL_PREFIX} -Exec_prefix: ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_BINDIR} -Includedir: ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR} -Libdir: ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR} -Cflags: -I${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR} -Libs: -L${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR} -lwannier90 diff --git a/wrap/Makefile.mpi b/wrap/Makefile.mpi index 6aa92f8f2..df38fe5de 100644 --- a/wrap/Makefile.mpi +++ b/wrap/Makefile.mpi @@ -112,7 +112,7 @@ $(BUILD)/overlap.o: ../src/overlap.F90 $(BUILD)/constants.o $(BUILD)/io.o \ $(BUILD)/wannier90_types.o $(BUILD)/comms.o $(BUILD)/error.o $(BUILD)/kmesh.o: ../src/kmesh.F90 $(BUILD)/constants.o $(BUILD)/io.o \ - $(BUILD)/utility.o $(BUILD)/types.o + $(BUILD)/utility.o $(BUILD)/types.o $(BUILD)/error_base.o: ../src/error_base.F90 diff --git a/wrap/Makefile.serial b/wrap/Makefile.serial index 540ca33aa..7866ca8f5 100644 --- a/wrap/Makefile.serial +++ b/wrap/Makefile.serial @@ -112,7 +112,7 @@ $(BUILD)/overlap.o: ../src/overlap.F90 $(BUILD)/constants.o $(BUILD)/io.o \ $(BUILD)/wannier90_types.o $(BUILD)/comms.o $(BUILD)/error.o $(BUILD)/kmesh.o: ../src/kmesh.F90 $(BUILD)/constants.o $(BUILD)/io.o \ - $(BUILD)/utility.o $(BUILD)/types.o + $(BUILD)/utility.o $(BUILD)/types.o $(BUILD)/error_base.o: ../src/error_base.F90