diff --git a/ChangeLog b/ChangeLog new file mode 100644 index 00000000..a2529858 --- /dev/null +++ b/ChangeLog @@ -0,0 +1,9 @@ +---------------- +Feb 03, 2020 +Name: Qimen Xu +* Update documentation and README.md, add link to SG15 ONCV potentials. +* Move examples/ directory to under tests/. +* Add M-SPARC version to .out file. +* Print boundary conditions in the form of `BC: P P D` in .out file. +* Rerun tests and update the reference output files. + diff --git a/README.md b/README.md index c6ebd5db..65866cf0 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,6 @@ ## M-SPARC Usage ### (1) Brief: -Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). Its primary purpose is the rapid development and testing of new algorithms and methods within DFT. The main features of M-SPARC 1.0 include +Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). Its primary purpose is the rapid development and testing of new algorithms and methods within DFT. The main features of M-SPARC v1.0.0 include * Boundary conditions for crystals, surfaces, wires, and molecules. * Calculation of ground state energy, atomic forces, and stress tensor. @@ -13,7 +13,9 @@ Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a r The required input files to run a simulation with M-SPARC are (with shared names) (a) ".inpt" -- User options and parameters. (b) ".ion" -- Atomic information. -A more detailed description of the input options can be found in the user manual loated in M-SPARC/docs. Examples of input files can be found in the directory M-SPARC/tests. In addition, M-SPARC requires pseudopotential files of psp8 format which can be generated by D. R. Hamann's open-source pseudopotential code [ONCVPSP](http://www.mat-simresearch.com/). Pseudopotential files are specified in the ".ion" file. +A more detailed description of the input options can be found in the user manual loated in M-SPARC/doc. Examples of input files can be found in the directory M-SPARC/tests. + +In addition, M-SPARC requires pseudopotential files of psp8 format which can be generated by D. R. Hamann's open-source pseudopotential code [ONCVPSP](http://www.mat-simresearch.com/). A large number of accurate and efficient pseudopotentials are already provided within the package. For access to more pseudopotentials, the user is referred to the [SG15 ONCV potentials](http://www.quantum-simulation.org/potentials/sg15_oncv/). Using the [ONCVPSP](http://www.mat-simresearch.com/) input files included in the [SG15 ONCV potentials](http://www.quantum-simulation.org/potentials/sg15_oncv/), one can easily convert the [SG15 ONCV potentials](http://www.quantum-simulation.org/potentials/sg15_oncv/) from upf format to psp8 format. Paths to the pseudopotential files are specified in the ``.ion" file. ### (3) Execution: M-SPARC can be executed in matlab by calling the `msparc` function (which is located under src/ directory). It is required that the ".inpt" and ".ion" files are located in the same directory and share the same name. For example, to run a simulation with input files as "filename.inpt" and "filename.ion" in the src/ directory, use the following command: @@ -27,7 +29,7 @@ S = msparc('../tests/MeshConvergence/Si8-ONCV-0.4'); ``` The result is printed to an output file named "Si8-ONCV-0.4.out", located in the same directory as the input files. If the file "Si8-ONCV-0.4.out" is already present, the result will be printed to "Si8-ONCV-0.4.out_1" instead. The max number of ".out" files allowed with the same name is 100. Once this number is reached, the result will instead overwrite the "Si8-ONCV-0.4.out" file. One can compare the result with the reference out file named "Si8-ONCV-0.4.refout". -In the examples/ directory, we also provide a sample script file `run_examples.m`, which launches four example tests one by one. To run these examples, simply change directory to examples/ directory, and run +In the tests/examples/ directory, we also provide a sample script file `run_examples.m`, which launches four example tests one by one. To run these examples, simply change directory to tests/examples/ directory, and run ``` run_examples ``` diff --git a/doc/Manual.pdf b/doc/Manual.pdf index c70dfb04..6972074e 100644 Binary files a/doc/Manual.pdf and b/doc/Manual.pdf differ diff --git a/doc/Manual.tex b/doc/Manual.tex index cecb779e..58623216 100644 --- a/doc/Manual.tex +++ b/doc/Manual.tex @@ -75,7 +75,7 @@ \begin{frame}[allowframebreaks]{\textbf{Introduction}} \label{Introduction} -Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). Its primary purpose is the rapid development and testing of new algorithms and methods within DFT. The current features of M-SPARC include +Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). Its primary purpose is the rapid development and testing of new algorithms and methods within DFT. The main features of M-SPARC v1.0.0 include \begin{itemize} \item Boundary conditions for crystals, surfaces, wires, and molecules. \item Calculation of ground state energy, atomic forces, and stress tensor. @@ -95,7 +95,8 @@ \item ``.inpt" file -- User options and parameters. \item ``.ion" file -- Atomic information. \end{itemize} -It is required that the ``.inpt" and ``.ion" files are located in the same directory and share the same name. A detailed description of the input options is provided in this document. Examples of input files can be found in the directory \texttt{M-SPARC/tests}. In addition, M-SPARC requires pseudopotential files of psp8 format which can be generated by D. R. Hamann's open-source pseudopotential code \href{http://www.mat-simresearch.com/}{ONCVPSP}. Pseudopotential files are specified in the ``.ion" file. +It is required that the ``.inpt" and ``.ion" files are located in the same directory and share the same name. A detailed description of the input options is provided in this document. Examples of input files can be found in the directory \texttt{M-SPARC/tests}. \\ +In addition, M-SPARC requires pseudopotential files of psp8 format which can be generated by D. R. Hamann's open-source pseudopotential code \href{http://www.mat-simresearch.com/}{ONCVPSP}. A large number of accurate and efficient pseudopotentials are already provided within the package. For access to more pseudopotentials, the user is referred to the \href{http://www.quantum-simulation.org/potentials/sg15_oncv/}{SG15 ONCV potentials}. Using the \href{http://www.mat-simresearch.com/}{ONCVPSP} input files included in the \href{http://www.quantum-simulation.org/potentials/sg15_oncv/}{SG15 ONCV potentials}, one can easily convert the \href{http://www.quantum-simulation.org/potentials/sg15_oncv/}{SG15 ONCV potentials} from upf format to psp8 format. Paths to the pseudopotential files are specified in the ``.ion" file. \end{frame} @@ -112,10 +113,11 @@ \end{verbatim} The result is printed to output file ``Si8-ONCV-0.4.out", located in the same directory as the input files. If the file ``Si8-ONCV-0.4.out" is already present, the result will be printed to ``Si8-ONCV-0.4.out\_1" instead. The max number of ``.out" files allowed with the same name is 100. Once this number is reached, the result will instead overwrite the ``Si8-ONCV-0.4.out" file. One can compare the result with the reference out file named ``Si8-ONCV-0.4.refout".\\~\\ -In the \texttt{examples/} directory, we also provide a sample script file \texttt{run\_examples.m}, which launches four example tests one by one. To run these examples, simply change directory to \texttt{examples/} directory, and run: +In the \texttt{tests/examples/} directory, we also provide a sample script file \texttt{run\_examples.m}, which launches four example tests one by one. To run these examples, simply change directory to \texttt{tests/examples/} directory, and run: \begin{verbatim} run_examples \end{verbatim} +Note that in this case, we're trying to call the \texttt{msparc} function from a different directory. This is achieved by using the MATLAB function \texttt{addpath} to add the \texttt{src/} directory to search path. One can also run M-SPARC using the MATLAB parallel pool over k-points/spin by providing a second argument, \texttt{parallel\_switch}, when running M-SPARC: \begin{verbatim} @@ -235,9 +237,6 @@ A set of three whitespace delimited values specifying the cell lengths in the lattice vector (\hyperlink{LATVEC}{\texttt{LATVEC}}) directions, respectively. \end{block} -\begin{block}{Remark} -The values should not be separated by more than one white space character. -\end{block} \end{frame} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/src/initialization.m b/src/initialization.m index 625973f5..304fb56b 100644 --- a/src/initialization.m +++ b/src/initialization.m @@ -1083,7 +1083,7 @@ start_time = fix(clock); fprintf(fileID,'***************************************************************************\n'); -fprintf(fileID,'* M-SPARC (Dec 17, 2019) *\n'); +fprintf(fileID,'* M-SPARC v1.0.0 (Feb 03, 2020) *\n'); fprintf(fileID,'* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech *\n'); fprintf(fileID,'* Distributed under GNU General Public License 3 (GPL) *\n'); fprintf(fileID,'* Date: %s Start time: %02d:%02d:%02d *\n',date,start_time(4),start_time(5),start_time(6)); @@ -1100,7 +1100,13 @@ end fprintf(fileID,'FD_GRID: %d %d %d\n',S.Nx-S.BCx,S.Ny-S.BCy,S.Nz-S.BCz); fprintf(fileID,'FD_ORDER: %d\n',S.FDn*2); -fprintf(fileID,'BOUNDARY_CONDITION: %d\n',S.BC); +%fprintf(fileID,'BOUNDARY_CONDITION: %d\n',S.BC); +str_BC = ['P', 'D']; +fprintf(fileID,'BC:'); +fprintf(fileID,' %s',str_BC(S.BCx+1)); +fprintf(fileID,' %s',str_BC(S.BCy+1)); +fprintf(fileID,' %s',str_BC(S.BCz+1)); +fprintf(fileID,'\n'); if (S.BC==2 || S.BC==3 || S.BC==4) fprintf(fileID,'KPOINT_GRID: %d %d %d\n',S.nkpt); fprintf(fileID,'KPOINT_SHIFT: %d %d %d\n',S.kptshift); diff --git a/tests/BC/H2O_sheet/H2O_Nx_28.inpt b/tests/BC/H2O_sheet/H2O_Nx_28.inpt index c082a088..716dd758 100644 --- a/tests/BC/H2O_sheet/H2O_Nx_28.inpt +++ b/tests/BC/H2O_sheet/H2O_Nx_28.inpt @@ -2,7 +2,7 @@ CELL: 5.669178374980770 5.669178374980770 22.676713499923078 FD_GRID: 28 28 112 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D #CHEB_DEGREE: 32 #RHO_TRIGGER: 5 EXCHANGE_CORRELATION: LDA_PZ diff --git a/tests/BC/H2O_sheet/H2O_Nx_28.refout b/tests/BC/H2O_sheet/H2O_Nx_28.refout index d65b920c..868aab98 100644 --- a/tests/BC/H2O_sheet/H2O_Nx_28.refout +++ b/tests/BC/H2O_sheet/H2O_Nx_28.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:41:08 * +* Date: 01-Feb-2020 Start time: 22:45:51 * *************************************************************************** Input parameters *************************************************************************** CELL: 5.669178 5.669178 22.676713 FD_GRID: 28 28 112 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/BC/H2O_sheet/H2O_Nx_28.out +OUTPUT_FILE: BC/H2O_sheet/H2O_Nx_28.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.202471 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/BC/H2O_sheet/H2O_Nx_28.out +Output printed to : BC/H2O_sheet/H2O_Nx_28.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 8 @@ -62,38 +62,38 @@ Estimated total memory usage : 269.01 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6231916849E+00 5.313E-01 3.077 -2 -5.6727655238E+00 1.008E-01 3.003 -3 -5.6741003009E+00 2.591E-02 2.959 -4 -5.6741757619E+00 3.185E-02 2.726 -5 -5.6742566340E+00 6.540E-03 2.703 -6 -5.6742638473E+00 1.094E-03 2.329 -7 -5.6742642641E+00 3.816E-03 2.329 -8 -5.6742649714E+00 8.866E-04 2.239 -9 -5.6742650100E+00 2.584E-04 2.094 -10 -5.6742650317E+00 3.233E-05 1.983 -11 -5.6742650293E+00 7.606E-06 1.854 -12 -5.6742650212E+00 2.944E-06 1.379 -13 -5.6742650102E+00 1.482E-06 1.262 -14 -5.6742650192E+00 4.900E-07 1.076 +1 -5.6231916849E+00 5.313E-01 4.701 +2 -5.6727655238E+00 1.008E-01 5.004 +3 -5.6741003009E+00 2.591E-02 4.848 +4 -5.6741757619E+00 3.185E-02 4.486 +5 -5.6742566340E+00 6.540E-03 4.615 +6 -5.6742638473E+00 1.094E-03 3.819 +7 -5.6742642641E+00 3.816E-03 3.794 +8 -5.6742649714E+00 8.866E-04 3.531 +9 -5.6742650100E+00 2.584E-04 3.273 +10 -5.6742650317E+00 3.233E-05 3.022 +11 -5.6742650293E+00 7.605E-06 2.934 +12 -5.6742650212E+00 2.944E-06 2.230 +13 -5.6742650102E+00 1.482E-06 1.847 +14 -5.6742650191E+00 4.901E-07 1.603 Total number of SCF: 14 ==================================================================== Energy ==================================================================== -Free energy per atom : -5.6742650192E+00 (Ha/atom) +Free energy per atom : -5.6742650191E+00 (Ha/atom) Total free energy : -1.7022795057E+01 (Ha) -Band structure energy : -4.1002774979E+00 (Ha) +Band structure energy : -4.1002774993E+00 (Ha) Exchange correlation energy : -4.1627063761E+00 (Ha) Self and correction energy : -3.5341201837E+01 (Ha) -Entropy*kb*T : -9.8840325431E-11 (Ha) -Fermi level : -1.7067741068E-01 (Ha) -Average force : 1.8531933032E-02 (Ha/Bohr) -Maximum force : 2.2454697551E-02 (Ha/Bohr) -Time for force calculation : 0.735 (sec) +Entropy*kb*T : -9.8840325194E-11 (Ha) +Fermi level : -1.7067741084E-01 (Ha) +Average force : 1.8531933024E-02 (Ha/Bohr) +Maximum force : 2.2454697555E-02 (Ha/Bohr) +Time for force calculation : 0.985 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 36.436 sec +Total walltime : 59.380 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BC/H2O_wire/H2O_wire.refout b/tests/BC/H2O_wire/H2O_wire.refout index f2f1e16e..8634127d 100644 --- a/tests/BC/H2O_wire/H2O_wire.refout +++ b/tests/BC/H2O_wire/H2O_wire.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:45:02 * +* Date: 01-Feb-2020 Start time: 22:46:51 * *************************************************************************** Input parameters *************************************************************************** CELL: 14.000000 14.000000 6.000000 FD_GRID: 70 70 30 FD_ORDER: 12 -BOUNDARY_CONDITION: 4 +BC: D D P KPOINT_GRID: 1 1 2 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/BC/H2O_wire/H2O_wire.out +OUTPUT_FILE: BC/H2O_wire/H2O_wire.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.200000 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/BC/H2O_wire/H2O_wire.out +Output printed to : BC/H2O_wire/H2O_wire.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 8 @@ -62,34 +62,34 @@ Estimated total memory usage : 459.21 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6660098682E+00 2.595E-01 14.478 -2 -5.7024408766E+00 7.429E-02 6.053 -3 -5.7037594772E+00 1.935E-02 5.318 -4 -5.7038696681E+00 7.629E-03 5.497 -5 -5.7038973239E+00 4.619E-03 5.042 -6 -5.7039044999E+00 9.016E-04 5.235 -7 -5.7039045554E+00 1.211E-04 4.872 -8 -5.7039045609E+00 3.530E-05 4.500 -9 -5.7039045096E+00 2.927E-05 4.868 -10 -5.7039045220E+00 3.538E-06 4.313 +1 -5.6660098682E+00 2.595E-01 21.439 +2 -5.7024408766E+00 7.429E-02 9.801 +3 -5.7037594772E+00 1.935E-02 9.496 +4 -5.7038696681E+00 7.629E-03 9.208 +5 -5.7038973239E+00 4.619E-03 8.517 +6 -5.7039044999E+00 9.016E-04 8.443 +7 -5.7039045554E+00 1.211E-04 8.308 +8 -5.7039045609E+00 3.530E-05 7.196 +9 -5.7039045096E+00 2.927E-05 7.239 +10 -5.7039045220E+00 3.538E-06 6.722 Total number of SCF: 10 ==================================================================== Energy ==================================================================== Free energy per atom : -5.7039045220E+00 (Ha/atom) Total free energy : -1.7111713566E+01 (Ha) -Band structure energy : -4.2864617193E+00 (Ha) +Band structure energy : -4.2864617192E+00 (Ha) Exchange correlation energy : -4.1163721578E+00 (Ha) Self and correction energy : -3.5340948500E+01 (Ha) -Entropy*kb*T : -4.9204460696E-09 (Ha) -Fermi level : -1.1690019704E-01 (Ha) -Average force : 1.4160825352E-02 (Ha/Bohr) -Maximum force : 1.7693666301E-02 (Ha/Bohr) -Time for force calculation : 0.848 (sec) +Entropy*kb*T : -4.9204443875E-09 (Ha) +Fermi level : -1.1690019838E-01 (Ha) +Average force : 1.4160825328E-02 (Ha/Bohr) +Maximum force : 1.7693666249E-02 (Ha/Bohr) +Time for force calculation : 1.194 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 68.804 sec +Total walltime : 111.609 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BC/H2O_wire/H2O_wire.refstatic b/tests/BC/H2O_wire/H2O_wire.refstatic index f5b22299..f6539bbe 100644 --- a/tests/BC/H2O_wire/H2O_wire.refstatic +++ b/tests/BC/H2O_wire/H2O_wire.refstatic @@ -7,5 +7,5 @@ Cartesian coordinates of atoms (Bohr): 6.2617469938 7.0000000000 3.0000000000 Atomic forces (Ha/Bohr): 0.0088467916 0.0000006604 0.0086803334 - 0.0088468747 0.0000006824 -0.0086810969 + 0.0088468746 0.0000006824 -0.0086810969 -0.0176936662 -0.0000013428 0.0000007635 diff --git a/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.inpt b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.inpt index 66e21619..95a6cb36 100644 --- a/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.inpt +++ b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.inpt @@ -1,7 +1,7 @@ # Test: Au isolated atom # CELL: 20.00 20.00 20.00 FD_GRID: 67 67 67 -BOUNDARY_CONDITION: 1 +BC: D D D EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd SMEARING: 0.001 diff --git a/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refout b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refout index c7fb42e4..5f424643 100644 --- a/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refout +++ b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refout @@ -9,7 +9,7 @@ CELL: 20.000000 20.000000 20.000000 FD_GRID: 67 67 67 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D ELEC_TEMP_TYPE: fermi-dirac SMEARING: 0.001000000 CHEB_DEGREE: 26 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.inpt index a2d11ef7..aedd118b 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.00 7.00 7.00 FD_GRID: 23 23 23 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refout index 17b3dde1..26d6c2cc 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.000000 7.000000 7.000000 FD_GRID: 23 23 23 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.inpt index aa3e4480..2e3fe12c 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.05 7.05 7.05 FD_GRID: 24 24 24 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refout index 1df3250f..b722723d 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.050000 7.050000 7.050000 FD_GRID: 24 24 24 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.inpt index c0233010..aed89900 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.10 7.10 7.10 FD_GRID: 24 24 24 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refout index b43db88f..9d237f65 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.100000 7.100000 7.100000 FD_GRID: 24 24 24 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.inpt index ac0649e3..43b4d765 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.15 7.15 7.15 FD_GRID: 24 24 24 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refout index 3f344873..4ac20b81 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.150000 7.150000 7.150000 FD_GRID: 24 24 24 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.inpt index 166e5d75..0d03852c 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.20 7.20 7.20 FD_GRID: 24 24 24 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refout index c6bcf2a2..dc40b29e 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.200000 7.200000 7.200000 FD_GRID: 24 24 24 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.inpt index 03b54f78..343fc5d3 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.25 7.25 7.25 FD_GRID: 24 24 24 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refout index 2578101e..d1c0724d 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.250000 7.250000 7.250000 FD_GRID: 24 24 24 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.inpt index 8d4189c0..bffc6019 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.30 7.30 7.30 FD_GRID: 24 24 24 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refout index 468b8ee8..5d612359 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.300000 7.300000 7.300000 FD_GRID: 24 24 24 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.inpt index b110712f..806a4976 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.35 7.35 7.35 FD_GRID: 25 25 25 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refout index 1be772fa..b863217a 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.350000 7.350000 7.350000 FD_GRID: 25 25 25 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.inpt index ada4c79b..86aec899 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.40 7.40 7.40 FD_GRID: 25 25 25 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refout index e80e85d3..d4e51aec 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.400000 7.400000 7.400000 FD_GRID: 25 25 25 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.inpt index dad68878..1305c86f 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.45 7.45 7.45 FD_GRID: 25 25 25 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refout index 189f454d..2c114e63 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.450000 7.450000 7.450000 FD_GRID: 25 25 25 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.inpt index 61d7f9e6..71f12ca7 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.50 7.50 7.50 FD_GRID: 25 25 25 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refout index a6074509..141e1d3e 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.500000 7.500000 7.500000 FD_GRID: 25 25 25 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.inpt index 84c4d38a..79ec3f5e 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.55 7.55 7.55 FD_GRID: 25 25 25 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refout index 7bef14ff..3f4d1ebc 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.550000 7.550000 7.550000 FD_GRID: 25 25 25 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.inpt index 8dcfc9ea..0c92d154 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.60 7.60 7.60 FD_GRID: 25 25 25 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refout index 49135e0e..ce11afad 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.600000 7.600000 7.600000 FD_GRID: 25 25 25 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.inpt index 7fd2e460..3cf0f34f 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.65 7.65 7.65 FD_GRID: 26 26 26 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refout index 31b658ce..3f36206f 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.650000 7.650000 7.650000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.inpt index eb86d077..40af3320 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.70 7.70 7.70 FD_GRID: 26 26 26 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refout index 96cafdf9..5b27d571 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.700000 7.700000 7.700000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.inpt index e1c89463..2f83ff5f 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.75 7.75 7.75 FD_GRID: 26 26 26 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refout index a9f54fbe..2eb4dcc3 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.750000 7.750000 7.750000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.inpt index 27d9c743..cdfb9f48 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.80 7.80 7.80 FD_GRID: 26 26 26 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refout index 25d162f3..203aa7d5 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.800000 7.800000 7.800000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.inpt index 8aaab1bc..c85585fe 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.85 7.85 7.85 FD_GRID: 26 26 26 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refout index 4c055704..cf305aaa 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.850000 7.850000 7.850000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.inpt index 4ed8cfc3..6db75b34 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.90 7.90 7.90 FD_GRID: 26 26 26 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refout index 04ad8fd8..af19c7f3 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.900000 7.900000 7.900000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.inpt index 9a75c210..046bf653 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 7.95 7.95 7.95 FD_GRID: 27 27 27 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refout index c34fa2c9..c29311de 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 7.950000 7.950000 7.950000 FD_GRID: 27 27 27 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.inpt index 33ada74e..a3cf7fbb 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.inpt +++ b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.inpt @@ -1,7 +1,7 @@ # Test: Au mesh conv # CELL: 8.00 8.00 8.00 FD_GRID: 27 27 27 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refout index f348f9b9..de47fce4 100644 --- a/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refout +++ b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refout @@ -9,7 +9,7 @@ CELL: 8.000000 8.000000 8.000000 FD_GRID: 27 27 27 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 7 7 7 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/CNT/cnt.inpt b/tests/IllustrativeExamples/CNT/cnt.inpt index 856a83aa..7d0d29bd 100644 --- a/tests/IllustrativeExamples/CNT/cnt.inpt +++ b/tests/IllustrativeExamples/CNT/cnt.inpt @@ -1,7 +1,6 @@ # Test: cnt conv # CELL: 29 29 4.662680773975418 FD_GRID: 97 97 16 -#BOUNDARY_CONDITION: 2 BC: D D P KPOINT_GRID: 1 1 10 EXCHANGE_CORRELATION: GGA_PBE diff --git a/tests/IllustrativeExamples/CNT/cnt.refout b/tests/IllustrativeExamples/CNT/cnt.refout index 7b54e87a..f279a703 100644 --- a/tests/IllustrativeExamples/CNT/cnt.refout +++ b/tests/IllustrativeExamples/CNT/cnt.refout @@ -9,7 +9,7 @@ CELL: 29.000000 29.000000 4.662681 FD_GRID: 97 97 16 FD_ORDER: 12 -BOUNDARY_CONDITION: 4 +BC: D D P KPOINT_GRID: 1 1 10 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/IllustrativeExamples/Germanene/perfect/Germanene.inpt b/tests/IllustrativeExamples/Germanene/perfect/Germanene.inpt index e2206ff4..0bd2708e 100644 --- a/tests/IllustrativeExamples/Germanene/perfect/Germanene.inpt +++ b/tests/IllustrativeExamples/Germanene/perfect/Germanene.inpt @@ -6,7 +6,6 @@ LATVEC: 0 0 1.000000000000000 #FD_GRID: 190 190 100 FD_GRID: 128 128 67 -#BOUNDARY_CONDITION: 2 BC: P P D KPOINT_GRID: 2 2 1 EXCHANGE_CORRELATION: GGA_PBE diff --git a/tests/IllustrativeExamples/Germanene/perfect/Germanene.refout b/tests/IllustrativeExamples/Germanene/perfect/Germanene.refout index b72d72fc..d31be905 100644 --- a/tests/IllustrativeExamples/Germanene/perfect/Germanene.refout +++ b/tests/IllustrativeExamples/Germanene/perfect/Germanene.refout @@ -13,7 +13,7 @@ LATVEC: 0.000000000000000 0.000000000000000 1.000000000000000 FD_GRID: 128 128 67 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D KPOINT_GRID: 2 2 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian diff --git a/tests/IllustrativeExamples/Germanene/vacancy/Germanene.inpt b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.inpt index e2206ff4..0bd2708e 100644 --- a/tests/IllustrativeExamples/Germanene/vacancy/Germanene.inpt +++ b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.inpt @@ -6,7 +6,6 @@ LATVEC: 0 0 1.000000000000000 #FD_GRID: 190 190 100 FD_GRID: 128 128 67 -#BOUNDARY_CONDITION: 2 BC: P P D KPOINT_GRID: 2 2 1 EXCHANGE_CORRELATION: GGA_PBE diff --git a/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refout b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refout index dfa6e8fc..a7311229 100644 --- a/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refout +++ b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refout @@ -13,7 +13,7 @@ LATVEC: 0.000000000000000 0.000000000000000 1.000000000000000 FD_GRID: 128 128 67 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D KPOINT_GRID: 2 2 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian diff --git a/tests/IllustrativeExamples/Si275H172/Si275H172.inpt b/tests/IllustrativeExamples/Si275H172/Si275H172.inpt index ee435b9e..f0fda80e 100644 --- a/tests/IllustrativeExamples/Si275H172/Si275H172.inpt +++ b/tests/IllustrativeExamples/Si275H172/Si275H172.inpt @@ -2,7 +2,7 @@ CELL: 52 52 52 FD_GRID: 104 104 104 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D CHEB_DEGREE: 20 EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd diff --git a/tests/IllustrativeExamples/Si275H172/Si275H172.refout b/tests/IllustrativeExamples/Si275H172/Si275H172.refout index 9bfbaec7..f977ed0d 100644 --- a/tests/IllustrativeExamples/Si275H172/Si275H172.refout +++ b/tests/IllustrativeExamples/Si275H172/Si275H172.refout @@ -9,7 +9,7 @@ CELL: 52.000000 52.000000 52.000000 FD_GRID: 104 104 104 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D ELEC_TEMP_TYPE: fermi-dirac SMEARING: 0.001000000 CHEB_DEGREE: 20 diff --git a/tests/MD/NVE/Si64/Si64.inpt b/tests/MD/NVE/Si64/Si64.inpt index a848d91c..17e1a665 100644 --- a/tests/MD/NVE/Si64/Si64.inpt +++ b/tests/MD/NVE/Si64/Si64.inpt @@ -7,7 +7,7 @@ ELEC_TEMP_TYPE: fermi-dirac MIXING_HISTORY: 7 PULAY_FREQUENCY: 1 MIXING_PARAMETER: 0.3 -BOUNDARY_CONDITION: 2 +BC: P P P TOL_SCF: 1e-4 NSTATES: 140 MIXING_VARIABLE: density diff --git a/tests/MD/NVE/Si64/Si64.refaimd b/tests/MD/NVE/Si64/Si64.refaimd index 5941e80c..43fafe4c 100644 --- a/tests/MD/NVE/Si64/Si64.refaimd +++ b/tests/MD/NVE/Si64/Si64.refaimd @@ -130,86 +130,86 @@ -3.1045795411E-04 1.3208088306E-04 9.4932770196E-05 -6.7002942730E-05 6.7847130081E-06 1.2757317107E-04 :F: - 6.1863959325E-05 -9.1683237866E-05 5.4885572986E-05 - -7.4521714252E-06 -1.9093664299E-05 1.5070644753E-04 - -1.0434421610E-05 5.2376453457E-05 1.6880930073E-04 - 3.6238159586E-05 -6.3227390764E-05 1.5640142465E-04 - -2.9464348821E-05 -3.4069973334E-05 3.1786418099E-05 - -2.2106332513E-05 -1.1961208509E-04 -2.7454731384E-05 - -6.2010277053E-05 9.0557376127E-05 6.0411261686E-05 - -1.4956028645E-05 4.3993993448E-06 -2.6016361789E-04 - -2.7038811147E-05 -3.9094030198E-05 -1.4773162790E-04 - -5.0844536841E-05 2.2050772969E-05 -6.9619892487E-05 - -2.4300204407E-05 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- -1.4030943079E-02 -2.1798274246E-03 1.9288235192E-03 - 1.6869848293E-03 5.8282547385E-03 1.0481841011E-02 - -1.9894392384E-03 -1.8972317089E-02 -1.9077254906E-03 - 7.7923478050E-03 -9.4130619688E-03 -9.1638412834E-03 - 6.8828819925E-03 -1.2831226511E-02 3.1405283973E-03 - -4.2415577700E-03 1.2104983458E-02 3.6435920838E-03 - 1.1298856547E-02 6.5077658148E-03 2.2576378794E-03 - 6.2895815415E-03 6.1013048429E-03 -1.0137011050E-02 - -1.1176624221E-03 -8.5827550030E-03 5.3101520964E-03 - 6.6199048368E-03 9.2074715197E-03 1.7507378665E-02 - -1.9967598784E-02 -1.4199453363E-02 -4.1502889312E-03 - 3.2630266660E-03 1.7668011535E-03 -5.8728784941E-03 - -4.5861673426E-03 -9.0250574968E-04 6.8831044613E-03 - -1.5188524799E-02 -4.4408014355E-04 -7.9161947555E-03 - -8.7810363557E-03 2.3666534349E-02 7.0013991257E-03 - 6.4037096414E-03 -1.7910461839E-02 -3.2221375057E-03 - 7.5811875852E-03 -6.2768373083E-03 -1.5420369705E-02 - -8.9459791283E-03 -7.2515264544E-04 8.1636681124E-03 - -1.6518694611E-02 -6.6813871505E-03 2.5952936211E-03 - 1.1265928794E-02 1.1279587731E-02 -2.0075560747E-02 - 8.3929861477E-03 -2.9838861685E-03 -4.4820695296E-03 - 1.2239539095E-03 -1.4673447689E-03 6.3723856666E-03 - -6.2708560803E-03 1.9536001776E-02 1.5500166927E-02 - -2.0469686985E-03 5.7205285250E-04 -1.0673114619E-02 - 7.8112080554E-03 -3.9440477442E-03 1.0805318080E-02 - 1.2646661048E-02 -8.8671719297E-03 -8.9814200135E-03 - 2.0942643981E-02 -4.3053115856E-03 1.8548479309E-04 - 2.8910749590E-03 2.0642881364E-02 1.7061447333E-02 - -5.2666562732E-03 3.9932681990E-03 -6.3609821143E-03 - -5.6013535359E-03 -1.2069306807E-03 2.3963756018E-04 - -2.2003222169E-03 2.0364898889E-02 -2.9521538012E-03 - 8.1401609966E-03 4.8283487745E-03 1.1333639807E-03 - -1.6880286416E-03 -1.0577770759E-03 -1.4365058942E-02 - -1.5185350072E-02 -1.6490126954E-03 5.4182668694E-03 - 1.1302875304E-02 1.3330882226E-04 2.1720859975E-02 - -2.1083314154E-02 8.1780912410E-03 -6.4402579604E-03 - -3.6435363875E-04 -1.9669843528E-03 1.6296145864E-02 - 2.6183470249E-02 -2.6800464010E-04 -4.1886953663E-03 - -4.1360044467E-03 2.8703029311E-03 9.5170854518E-03 - 3.8829940384E-04 3.1108727683E-03 1.1199540368E-02 - -7.3574646707E-04 -1.1583335573E-02 -3.5198018471E-03 - 2.1914457271E-02 -9.1337154130E-03 -5.9838558356E-03 - -8.8219652812E-04 -4.5764232486E-04 -2.3574992262E-03 -:TEL: 1.0772409382E+02 -:TIO: 1.0772409382E+02 + -6.1028404799E-03 2.9819724426E-03 6.1248332258E-03 + -4.9214304305E-04 -9.5903022088E-03 8.4024488673E-03 + 3.5763517499E-04 1.6736473721E-02 7.8738099315E-04 + -9.8859646376E-03 -1.4737872605E-02 -1.0595301303E-02 + 1.2956000044E-02 -3.5336955509E-03 -1.8222586429E-02 + -8.0215123616E-03 5.7408045199E-04 -8.1560388299E-03 + -7.2437879200E-03 -1.6466828335E-03 -2.4259149688E-03 + 1.6921950950E-02 -4.2081499395E-03 -1.0155840934E-03 + -7.5975050152E-03 4.2855622644E-04 -7.9285273968E-03 + -1.1461549340E-02 1.4101168387E-02 1.0196396120E-04 + 2.4140168354E-03 3.9733430461E-03 7.5017118697E-03 + -1.0283228675E-02 -3.9465542220E-03 1.3290018637E-03 + -1.7784309031E-02 -8.6988457333E-03 -2.0305887264E-02 + 1.3907130477E-02 5.3400668993E-03 1.1779373721E-02 + -3.5854377478E-03 3.2926940712E-04 -1.7369863955E-02 + -2.9001741924E-04 1.1960193747E-02 7.7750479190E-03 + 2.1802807318E-02 5.9472329043E-04 1.2118008929E-02 + -1.1250662988E-02 -1.8406574953E-02 4.6299333576E-04 + 3.2157517537E-03 7.2476920702E-03 4.4933186750E-03 + -1.0097262890E-02 -6.1267940180E-03 -1.1561796372E-02 + 2.4274815706E-03 -6.0545677269E-03 5.1321272132E-04 + -1.4030943061E-02 -2.1798274311E-03 1.9288235514E-03 + 1.6869848614E-03 5.8282547319E-03 1.0481841022E-02 + -1.9894392219E-03 -1.8972317105E-02 -1.9077254835E-03 + 7.7923477775E-03 -9.4130619298E-03 -9.1638412753E-03 + 6.8828819547E-03 -1.2831226515E-02 3.1405283781E-03 + -4.2415578252E-03 1.2104983461E-02 3.6435920694E-03 + 1.1298856542E-02 6.5077658214E-03 2.2576378806E-03 + 6.2895815175E-03 6.1013048581E-03 -1.0137011065E-02 + -1.1176624295E-03 -8.5827550123E-03 5.3101520855E-03 + 6.6199048457E-03 9.2074715131E-03 1.7507378643E-02 + -1.9967598737E-02 -1.4199453368E-02 -4.1502889284E-03 + 3.2630266719E-03 1.7668011773E-03 -5.8728784883E-03 + -4.5861673139E-03 -9.0250578394E-04 6.8831044574E-03 + -1.5188524806E-02 -4.4408016164E-04 -7.9161947429E-03 + -8.7810363245E-03 2.3666534361E-02 7.0013991290E-03 + 6.4037096776E-03 -1.7910461849E-02 -3.2221375398E-03 + 7.5811875913E-03 -6.2768372783E-03 -1.5420369741E-02 + -8.9459791090E-03 -7.2515262784E-04 8.1636680916E-03 + -1.6518694606E-02 -6.6813871168E-03 2.5952936073E-03 + 1.1265928836E-02 1.1279587767E-02 -2.0075560764E-02 + 8.3929861560E-03 -2.9838861970E-03 -4.4820695500E-03 + 1.2239539216E-03 -1.4673447706E-03 6.3723856848E-03 + -6.2708560820E-03 1.9536001784E-02 1.5500166927E-02 + -2.0469686892E-03 5.7205283278E-04 -1.0673114626E-02 + 7.8112080663E-03 -3.9440477288E-03 1.0805318096E-02 + 1.2646661074E-02 -8.8671719268E-03 -8.9814199957E-03 + 2.0942643958E-02 -4.3053116027E-03 1.8548477729E-04 + 2.8910749593E-03 2.0642881377E-02 1.7061447356E-02 + -5.2666562819E-03 3.9932681859E-03 -6.3609821028E-03 + -5.6013535204E-03 -1.2069306681E-03 2.3963755505E-04 + -2.2003222397E-03 2.0364898891E-02 -2.9521538325E-03 + 8.1401610204E-03 4.8283487670E-03 1.1333639873E-03 + -1.6880286116E-03 -1.0577770892E-03 -1.4365058922E-02 + -1.5185350029E-02 -1.6490127276E-03 5.4182668726E-03 + 1.1302875324E-02 1.3330881046E-04 2.1720860001E-02 + -2.1083314195E-02 8.1780912406E-03 -6.4402579637E-03 + -3.6435364375E-04 -1.9669843259E-03 1.6296145845E-02 + 2.6183470215E-02 -2.6800463159E-04 -4.1886953809E-03 + -4.1360044817E-03 2.8703029405E-03 9.5170854647E-03 + 3.8829939679E-04 3.1108727610E-03 1.1199540358E-02 + -7.3574645597E-04 -1.1583335576E-02 -3.5198018566E-03 + 2.1914457276E-02 -9.1337154229E-03 -5.9838558239E-03 + -8.8219655452E-04 -4.5764233333E-04 -2.3574992267E-03 +:TEL: 1.0772409378E+02 +:TIO: 1.0772409378E+02 :TE: -3.9619209626E+00 diff --git a/tests/MD/NVE/Si64/Si64.refout b/tests/MD/NVE/Si64/Si64.refout index 501d1cc0..71e1af8a 100644 --- a/tests/MD/NVE/Si64/Si64.refout +++ b/tests/MD/NVE/Si64/Si64.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 17:14:04 * +* Date: 01-Feb-2020 Start time: 22:54:06 * *************************************************************************** Input parameters *************************************************************************** CELL: 20.400000 20.400000 20.400000 FD_GRID: 44 44 44 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -70,16 +70,16 @@ Estimated total memory usage : 604.41 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9639441619E+00 1.865E-01 53.685 -2 -3.9654149232E+00 1.442E-01 18.380 -3 -3.9631664179E+00 1.895E-02 18.040 -4 -3.9633106021E+00 1.423E-02 18.367 -5 -3.9633413035E+00 2.494E-03 17.187 -6 -3.9633513631E+00 1.379E-03 17.606 -7 -3.9633548606E+00 5.949E-04 17.196 -8 -3.9633555256E+00 3.963E-04 17.430 -9 -3.9633559853E+00 1.883E-04 17.500 -10 -3.9633561238E+00 9.527E-05 17.623 +1 -3.9639441619E+00 1.865E-01 64.233 +2 -3.9654149232E+00 1.442E-01 22.058 +3 -3.9631664179E+00 1.895E-02 22.132 +4 -3.9633106021E+00 1.423E-02 21.800 +5 -3.9633413035E+00 2.494E-03 22.005 +6 -3.9633513631E+00 1.379E-03 21.753 +7 -3.9633548606E+00 5.949E-04 21.769 +8 -3.9633555256E+00 3.963E-04 21.686 +9 -3.9633559853E+00 1.883E-04 21.926 +10 -3.9633561238E+00 9.527E-05 21.858 Total number of SCF: 10 ==================================================================== Energy @@ -89,24 +89,24 @@ Total free energy : -2.5365479192E+02 (Ha) Band structure energy : 8.4159343197E+00 (Ha) Exchange correlation energy : -7.7050418888E+01 (Ha) Self and correction energy : -8.1749461407E+02 (Ha) -Entropy*kb*T : -2.9945334984E-06 (Ha) +Entropy*kb*T : -2.9945334985E-06 (Ha) Fermi level : 2.3300220827E-01 (Ha) -Average force : 1.2809446037E-04 (Ha/Bohr) -Maximum force : 2.9314842575E-04 (Ha/Bohr) -Time for force calculation : 2.235 (sec) -Relax time : 234.427 (sec) +Average force : 1.2809447725E-04 (Ha/Bohr) +Maximum force : 2.9314848351E-04 (Ha/Bohr) +Time for force calculation : 2.332 (sec) +Relax time : 288.236 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9634230465E+00 1.094E-02 18.602 -2 -3.9633916147E+00 7.892E-03 18.602 -3 -3.9633532288E+00 2.297E-03 18.037 -4 -3.9633516185E+00 1.401E-03 18.220 -5 -3.9633495439E+00 5.994E-04 18.088 -6 -3.9633495501E+00 1.325E-04 17.345 -7 -3.9633495281E+00 1.023E-04 16.492 -8 -3.9633495221E+00 3.226E-05 17.934 +1 -3.9634230465E+00 1.094E-02 22.375 +2 -3.9633916147E+00 7.892E-03 22.376 +3 -3.9633532288E+00 2.297E-03 21.970 +4 -3.9633516185E+00 1.401E-03 22.273 +5 -3.9633495439E+00 5.994E-04 21.684 +6 -3.9633495501E+00 1.325E-04 22.134 +7 -3.9633495281E+00 1.023E-04 22.040 +8 -3.9633495221E+00 3.226E-05 21.614 Total number of SCF: 8 ==================================================================== Energy @@ -116,23 +116,23 @@ Total free energy : -2.5365436941E+02 (Ha) Band structure energy : 8.4155101460E+00 (Ha) Exchange correlation energy : -7.7050413078E+01 (Ha) Self and correction energy : -8.1749599906E+02 (Ha) -Entropy*kb*T : -3.1464131699E-06 (Ha) +Entropy*kb*T : -3.1464131693E-06 (Ha) Fermi level : 2.3288408716E-01 (Ha) -Average force : 1.5804714867E-03 (Ha/Bohr) -Maximum force : 2.8177794049E-03 (Ha/Bohr) -Time for force calculation : 1.988 (sec) -Relax time : 145.358 (sec) +Average force : 1.5804714736E-03 (Ha/Bohr) +Maximum force : 2.8177794038E-03 (Ha/Bohr) +Time for force calculation : 2.165 (sec) +Relax time : 179.795 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9634016848E+00 1.090E-02 17.522 -2 -3.9633707893E+00 7.805E-03 17.523 -3 -3.9633335035E+00 2.256E-03 18.286 -4 -3.9633313439E+00 1.244E-03 16.926 -5 -3.9633297510E+00 5.876E-04 17.425 -6 -3.9633297781E+00 1.316E-04 17.311 -7 -3.9633297246E+00 9.374E-05 17.070 +1 -3.9634016848E+00 1.090E-02 22.267 +2 -3.9633707893E+00 7.805E-03 22.268 +3 -3.9633335035E+00 2.256E-03 22.239 +4 -3.9633313439E+00 1.244E-03 21.747 +5 -3.9633297510E+00 5.876E-04 21.961 +6 -3.9633297781E+00 1.316E-04 22.052 +7 -3.9633297246E+00 9.374E-05 21.966 Total number of SCF: 7 ==================================================================== Energy @@ -142,22 +142,22 @@ Total free energy : -2.5365310238E+02 (Ha) Band structure energy : 8.4144933937E+00 (Ha) Exchange correlation energy : -7.7050505377E+01 (Ha) Self and correction energy : -8.1749458811E+02 (Ha) -Entropy*kb*T : -3.1273633816E-06 (Ha) -Fermi level : 2.3289777644E-01 (Ha) -Average force : 3.1879483790E-03 (Ha/Bohr) -Maximum force : 5.6373642652E-03 (Ha/Bohr) -Time for force calculation : 1.932 (sec) -Relax time : 125.425 (sec) +Entropy*kb*T : -3.1273633824E-06 (Ha) +Fermi level : 2.3289777645E-01 (Ha) +Average force : 3.1879483716E-03 (Ha/Bohr) +Maximum force : 5.6373642508E-03 (Ha/Bohr) +Time for force calculation : 2.446 (sec) +Relax time : 158.371 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9632990787E+00 1.808E-03 16.665 -2 -3.9632988698E+00 1.338E-03 16.666 -3 -3.9632975720E+00 4.598E-04 17.484 -4 -3.9632976022E+00 3.522E-04 17.299 -5 -3.9632973545E+00 1.121E-04 17.267 -6 -3.9632974129E+00 6.198E-05 17.805 +1 -3.9632990787E+00 1.808E-03 22.669 +2 -3.9632988698E+00 1.338E-03 22.669 +3 -3.9632975720E+00 4.598E-04 22.527 +4 -3.9632976022E+00 3.522E-04 22.789 +5 -3.9632973545E+00 1.121E-04 22.862 +6 -3.9632974129E+00 6.198E-05 22.912 Total number of SCF: 6 ==================================================================== Energy @@ -167,22 +167,22 @@ Total free energy : -2.5365103443E+02 (Ha) Band structure energy : 8.4128993120E+00 (Ha) Exchange correlation energy : -7.7050664868E+01 (Ha) Self and correction energy : -8.1749378516E+02 (Ha) -Entropy*kb*T : -2.8656557564E-06 (Ha) +Entropy*kb*T : -2.8656557587E-06 (Ha) Fermi level : 2.3291227877E-01 (Ha) -Average force : 4.6736024076E-03 (Ha/Bohr) -Maximum force : 8.3424689529E-03 (Ha/Bohr) -Time for force calculation : 2.135 (sec) -Relax time : 107.245 (sec) +Average force : 4.6736024062E-03 (Ha/Bohr) +Maximum force : 8.3424689355E-03 (Ha/Bohr) +Time for force calculation : 2.424 (sec) +Relax time : 140.288 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9632547264E+00 1.676E-03 18.469 -2 -3.9632549023E+00 1.266E-03 18.470 -3 -3.9632538435E+00 4.805E-04 17.250 -4 -3.9632536625E+00 3.689E-04 17.388 -5 -3.9632532571E+00 1.341E-04 16.927 -6 -3.9632535010E+00 7.750E-05 17.522 +1 -3.9632547264E+00 1.676E-03 23.279 +2 -3.9632549023E+00 1.266E-03 23.279 +3 -3.9632538435E+00 4.805E-04 23.190 +4 -3.9632536625E+00 3.689E-04 22.902 +5 -3.9632532571E+00 1.341E-04 23.180 +6 -3.9632535010E+00 7.750E-05 22.974 Total number of SCF: 6 ==================================================================== Energy @@ -192,22 +192,22 @@ Total free energy : -2.5364822407E+02 (Ha) Band structure energy : 8.4106644410E+00 (Ha) Exchange correlation energy : -7.7050830661E+01 (Ha) Self and correction energy : -8.1749282398E+02 (Ha) -Entropy*kb*T : -2.4187655630E-06 (Ha) -Fermi level : 2.3292068778E-01 (Ha) -Average force : 6.1764605777E-03 (Ha/Bohr) -Maximum force : 1.1171726619E-02 (Ha/Bohr) -Time for force calculation : 1.928 (sec) -Relax time : 107.753 (sec) +Entropy*kb*T : -2.4187655657E-06 (Ha) +Fermi level : 2.3292068777E-01 (Ha) +Average force : 6.1764605784E-03 (Ha/Bohr) +Maximum force : 1.1171726622E-02 (Ha/Bohr) +Time for force calculation : 2.381 (sec) +Relax time : 142.186 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9631987777E+00 1.284E-03 17.876 -2 -3.9631990270E+00 9.298E-04 17.877 -3 -3.9631986868E+00 2.637E-04 17.452 -4 -3.9631989617E+00 2.087E-04 17.776 -5 -3.9631987600E+00 1.049E-04 17.154 -6 -3.9631987175E+00 5.292E-05 17.945 +1 -3.9631987776E+00 1.284E-03 23.004 +2 -3.9631990270E+00 9.298E-04 23.005 +3 -3.9631986868E+00 2.637E-04 22.795 +4 -3.9631989617E+00 2.087E-04 22.692 +5 -3.9631987600E+00 1.049E-04 21.963 +6 -3.9631987175E+00 5.292E-05 21.673 Total number of SCF: 6 ==================================================================== Energy @@ -217,71 +217,71 @@ Total free energy : -2.5364471792E+02 (Ha) Band structure energy : 8.4079420220E+00 (Ha) Exchange correlation energy : -7.7051026717E+01 (Ha) Self and correction energy : -8.1749194301E+02 (Ha) -Entropy*kb*T : -1.8731981972E-06 (Ha) +Entropy*kb*T : -1.8731981981E-06 (Ha) Fermi level : 2.3291825767E-01 (Ha) -Average force : 7.6281701212E-03 (Ha/Bohr) -Maximum force : 1.4040940763E-02 (Ha/Bohr) -Time for force calculation : 2.255 (sec) -Relax time : 109.478 (sec) +Average force : 7.6281701338E-03 (Ha/Bohr) +Maximum force : 1.4040940732E-02 (Ha/Bohr) +Time for force calculation : 2.148 (sec) +Relax time : 137.308 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9631346842E+00 1.236E-03 18.684 -2 -3.9631350734E+00 9.009E-04 18.684 -3 -3.9631352736E+00 2.046E-04 17.979 -4 -3.9631351434E+00 1.589E-04 17.305 -5 -3.9631351949E+00 8.284E-05 17.088 +1 -3.9631346842E+00 1.236E-03 21.952 +2 -3.9631350734E+00 9.009E-04 21.952 +3 -3.9631352736E+00 2.046E-04 22.100 +4 -3.9631351434E+00 1.589E-04 21.723 +5 -3.9631351949E+00 8.284E-05 21.719 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9631351949E+00 (Ha/atom) Total free energy : -2.5364065247E+02 (Ha) -Band structure energy : 8.4048298594E+00 (Ha) +Band structure energy : 8.4048298593E+00 (Ha) Exchange correlation energy : -7.7051238253E+01 (Ha) Self and correction energy : -8.1749096970E+02 (Ha) -Entropy*kb*T : -1.3243966747E-06 (Ha) +Entropy*kb*T : -1.3243966738E-06 (Ha) Fermi level : 2.3289073396E-01 (Ha) -Average force : 9.0400258319E-03 (Ha/Bohr) -Maximum force : 1.6778960690E-02 (Ha/Bohr) -Time for force calculation : 2.342 (sec) -Relax time : 92.362 (sec) +Average force : 9.0400258389E-03 (Ha/Bohr) +Maximum force : 1.6778960675E-02 (Ha/Bohr) +Time for force calculation : 2.211 (sec) +Relax time : 112.844 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9630659442E+00 1.845E-03 17.847 -2 -3.9630656018E+00 1.375E-03 17.848 -3 -3.9630643896E+00 5.176E-04 17.593 -4 -3.9630642267E+00 3.824E-04 17.493 -5 -3.9630641066E+00 1.187E-04 16.677 -6 -3.9630640055E+00 7.524E-05 17.711 +1 -3.9630659443E+00 1.845E-03 22.108 +2 -3.9630656018E+00 1.375E-03 22.108 +3 -3.9630643896E+00 5.176E-04 21.787 +4 -3.9630642267E+00 3.824E-04 21.967 +5 -3.9630641066E+00 1.187E-04 23.044 +6 -3.9630640055E+00 7.524E-05 23.036 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9630640055E+00 (Ha/atom) Total free energy : -2.5363609635E+02 (Ha) -Band structure energy : 8.4016127673E+00 (Ha) +Band structure energy : 8.4016127672E+00 (Ha) Exchange correlation energy : -7.7051470847E+01 (Ha) Self and correction energy : -8.1748975830E+02 (Ha) -Entropy*kb*T : -8.5299219502E-07 (Ha) -Fermi level : 2.3281983736E-01 (Ha) -Average force : 1.0345439296E-02 (Ha/Bohr) -Maximum force : 1.9536339168E-02 (Ha/Bohr) -Time for force calculation : 2.132 (sec) -Relax time : 108.449 (sec) +Entropy*kb*T : -8.5299219668E-07 (Ha) +Fermi level : 2.3281983735E-01 (Ha) +Average force : 1.0345439282E-02 (Ha/Bohr) +Maximum force : 1.9536339083E-02 (Ha/Bohr) +Time for force calculation : 2.404 (sec) +Relax time : 138.662 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9629889714E+00 1.701E-03 17.398 -2 -3.9629888510E+00 1.293E-03 17.398 -3 -3.9629877357E+00 4.886E-04 17.911 -4 -3.9629877914E+00 3.784E-04 18.151 -5 -3.9629876913E+00 1.051E-04 17.099 -6 -3.9629874627E+00 7.480E-05 17.831 +1 -3.9629889714E+00 1.701E-03 23.782 +2 -3.9629888510E+00 1.293E-03 23.783 +3 -3.9629877357E+00 4.886E-04 23.244 +4 -3.9629877914E+00 3.784E-04 22.909 +5 -3.9629876913E+00 1.051E-04 23.286 +6 -3.9629874627E+00 7.480E-05 23.073 Total number of SCF: 6 ==================================================================== Energy @@ -291,21 +291,21 @@ Total free energy : -2.5363119762E+02 (Ha) Band structure energy : 8.3980930627E+00 (Ha) Exchange correlation energy : -7.7051623249E+01 (Ha) Self and correction energy : -8.1748867905E+02 (Ha) -Entropy*kb*T : -5.1682050577E-07 (Ha) +Entropy*kb*T : -5.1682050584E-07 (Ha) Fermi level : 2.3266171368E-01 (Ha) -Average force : 1.1596826686E-02 (Ha/Bohr) -Maximum force : 2.2064237713E-02 (Ha/Bohr) -Time for force calculation : 2.078 (sec) -Relax time : 109.578 (sec) +Average force : 1.1596826697E-02 (Ha/Bohr) +Maximum force : 2.2064237709E-02 (Ha/Bohr) +Time for force calculation : 2.336 (sec) +Relax time : 143.190 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9629071219E+00 1.154E-03 17.849 -2 -3.9629075994E+00 8.539E-04 17.849 -3 -3.9629076232E+00 2.349E-04 18.123 -4 -3.9629075348E+00 1.918E-04 17.537 -5 -3.9629074385E+00 8.555E-05 16.813 +1 -3.9629071219E+00 1.154E-03 23.565 +2 -3.9629075994E+00 8.539E-04 23.566 +3 -3.9629076232E+00 2.349E-04 22.982 +4 -3.9629075348E+00 1.918E-04 22.904 +5 -3.9629074385E+00 8.555E-05 23.270 Total number of SCF: 5 ==================================================================== Energy @@ -315,71 +315,71 @@ Total free energy : -2.5362607606E+02 (Ha) Band structure energy : 8.3947429726E+00 (Ha) Exchange correlation energy : -7.7051765146E+01 (Ha) Self and correction energy : -8.1748761958E+02 (Ha) -Entropy*kb*T : -3.2695878383E-07 (Ha) -Fermi level : 2.3236122990E-01 (Ha) -Average force : 1.2739200432E-02 (Ha/Bohr) -Maximum force : 2.4555459133E-02 (Ha/Bohr) -Time for force calculation : 2.063 (sec) -Relax time : 90.818 (sec) +Entropy*kb*T : -3.2695879540E-07 (Ha) +Fermi level : 2.3236122986E-01 (Ha) +Average force : 1.2739200439E-02 (Ha/Bohr) +Maximum force : 2.4555459137E-02 (Ha/Bohr) +Time for force calculation : 2.334 (sec) +Relax time : 119.569 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9628278026E+00 1.690E-03 16.390 -2 -3.9628277196E+00 1.291E-03 16.391 -3 -3.9628265117E+00 5.013E-04 15.864 -4 -3.9628266005E+00 3.881E-04 16.197 -5 -3.9628261501E+00 1.053E-04 16.556 -6 -3.9628261842E+00 6.915E-05 17.019 +1 -3.9628278026E+00 1.690E-03 23.680 +2 -3.9628277196E+00 1.291E-03 23.680 +3 -3.9628265117E+00 5.013E-04 23.333 +4 -3.9628266005E+00 3.881E-04 23.411 +5 -3.9628261501E+00 1.053E-04 23.172 +6 -3.9628261842E+00 6.915E-05 23.120 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9628261842E+00 (Ha/atom) Total free energy : -2.5362087579E+02 (Ha) -Band structure energy : 8.3912318716E+00 (Ha) +Band structure energy : 8.3912318715E+00 (Ha) Exchange correlation energy : -7.7051781225E+01 (Ha) Self and correction energy : -8.1748660532E+02 (Ha) -Entropy*kb*T : -2.4772560811E-07 (Ha) -Fermi level : 2.3190459260E-01 (Ha) -Average force : 1.3805602597E-02 (Ha/Bohr) -Maximum force : 2.6732054676E-02 (Ha/Bohr) -Time for force calculation : 1.992 (sec) -Relax time : 101.437 (sec) +Entropy*kb*T : -2.4772560997E-07 (Ha) +Fermi level : 2.3190459259E-01 (Ha) +Average force : 1.3805602604E-02 (Ha/Bohr) +Maximum force : 2.6732054660E-02 (Ha/Bohr) +Time for force calculation : 2.396 (sec) +Relax time : 144.010 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9627482173E+00 1.854E-03 17.736 -2 -3.9627478362E+00 1.394E-03 17.736 -3 -3.9627462780E+00 5.584E-04 16.867 -4 -3.9627460597E+00 3.997E-04 17.018 -5 -3.9627457037E+00 1.095E-04 16.833 -6 -3.9627459106E+00 7.492E-05 16.521 +1 -3.9627482173E+00 1.854E-03 23.749 +2 -3.9627478362E+00 1.394E-03 23.749 +3 -3.9627462780E+00 5.584E-04 23.237 +4 -3.9627460597E+00 3.997E-04 23.222 +5 -3.9627457037E+00 1.095E-04 23.054 +6 -3.9627459106E+00 7.492E-05 23.179 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9627459106E+00 (Ha/atom) Total free energy : -2.5361573828E+02 (Ha) -Band structure energy : 8.3881897908E+00 (Ha) +Band structure energy : 8.3881897909E+00 (Ha) Exchange correlation energy : -7.7051757744E+01 (Ha) Self and correction energy : -8.1748565430E+02 (Ha) -Entropy*kb*T : -2.1521410603E-07 (Ha) -Fermi level : 2.3136841999E-01 (Ha) -Average force : 1.4753971044E-02 (Ha/Bohr) -Maximum force : 2.8781959836E-02 (Ha/Bohr) -Time for force calculation : 1.950 (sec) -Relax time : 104.058 (sec) +Entropy*kb*T : -2.1521410762E-07 (Ha) +Fermi level : 2.3136841998E-01 (Ha) +Average force : 1.4753971046E-02 (Ha/Bohr) +Maximum force : 2.8781959822E-02 (Ha/Bohr) +Time for force calculation : 2.281 (sec) +Relax time : 143.440 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9626684263E+00 1.124E-03 16.911 -2 -3.9626689457E+00 8.562E-04 16.912 -3 -3.9626687352E+00 2.653E-04 16.040 -4 -3.9626687012E+00 2.236E-04 15.860 -5 -3.9626688998E+00 7.680E-05 15.788 +1 -3.9626684263E+00 1.124E-03 23.418 +2 -3.9626689457E+00 8.562E-04 23.419 +3 -3.9626687352E+00 2.653E-04 23.080 +4 -3.9626687012E+00 2.236E-04 22.874 +5 -3.9626688998E+00 7.680E-05 22.994 Total number of SCF: 5 ==================================================================== Energy @@ -389,45 +389,45 @@ Total free energy : -2.5361080958E+02 (Ha) Band structure energy : 8.3853706501E+00 (Ha) Exchange correlation energy : -7.7051549142E+01 (Ha) Self and correction energy : -8.1748477826E+02 (Ha) -Entropy*kb*T : -1.9382142645E-07 (Ha) -Fermi level : 2.3081215452E-01 (Ha) -Average force : 1.5568786054E-02 (Ha/Bohr) -Maximum force : 3.0482242183E-02 (Ha/Bohr) -Time for force calculation : 1.864 (sec) -Relax time : 83.480 (sec) +Entropy*kb*T : -1.9382143953E-07 (Ha) +Fermi level : 2.3081215447E-01 (Ha) +Average force : 1.5568786033E-02 (Ha/Bohr) +Maximum force : 3.0482242120E-02 (Ha/Bohr) +Time for force calculation : 2.499 (sec) +Relax time : 119.262 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9625959169E+00 9.923E-04 17.459 -2 -3.9625965573E+00 7.206E-04 17.459 -3 -3.9625964874E+00 1.737E-04 15.954 -4 -3.9625965633E+00 1.414E-04 16.575 -5 -3.9625965686E+00 6.268E-05 16.169 +1 -3.9625959169E+00 9.923E-04 23.319 +2 -3.9625965573E+00 7.206E-04 23.320 +3 -3.9625964874E+00 1.737E-04 22.926 +4 -3.9625965633E+00 1.414E-04 22.466 +5 -3.9625965686E+00 6.268E-05 21.817 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9625965686E+00 (Ha/atom) Total free energy : -2.5360618039E+02 (Ha) -Band structure energy : 8.3831246214E+00 (Ha) +Band structure energy : 8.3831246216E+00 (Ha) Exchange correlation energy : -7.7051251451E+01 (Ha) Self and correction energy : -8.1748398280E+02 (Ha) -Entropy*kb*T : -1.7569340408E-07 (Ha) -Fermi level : 2.3026192381E-01 (Ha) -Average force : 1.6287009793E-02 (Ha/Bohr) -Maximum force : 3.1936501115E-02 (Ha/Bohr) -Time for force calculation : 1.884 (sec) -Relax time : 85.724 (sec) +Entropy*kb*T : -1.7569340821E-07 (Ha) +Fermi level : 2.3026192379E-01 (Ha) +Average force : 1.6287009758E-02 (Ha/Bohr) +Maximum force : 3.1936501109E-02 (Ha/Bohr) +Time for force calculation : 2.128 (sec) +Relax time : 115.806 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9625317012E+00 1.079E-03 17.305 -2 -3.9625314393E+00 8.186E-04 17.306 -3 -3.9625311734E+00 2.610E-04 15.876 -4 -3.9625311592E+00 2.175E-04 15.730 -5 -3.9625313051E+00 8.394E-05 16.131 +1 -3.9625317012E+00 1.079E-03 22.107 +2 -3.9625314393E+00 8.187E-04 22.107 +3 -3.9625311734E+00 2.610E-04 21.759 +4 -3.9625311592E+00 2.175E-04 21.575 +5 -3.9625313051E+00 8.394E-05 21.597 Total number of SCF: 5 ==================================================================== Energy @@ -437,46 +437,46 @@ Total free energy : -2.5360200353E+02 (Ha) Band structure energy : 8.3812903723E+00 (Ha) Exchange correlation energy : -7.7050765617E+01 (Ha) Self and correction energy : -8.1748326950E+02 (Ha) -Entropy*kb*T : -1.5772582922E-07 (Ha) -Fermi level : 2.2973902185E-01 (Ha) -Average force : 1.6873750639E-02 (Ha/Bohr) -Maximum force : 3.3039325613E-02 (Ha/Bohr) -Time for force calculation : 2.054 (sec) -Relax time : 84.558 (sec) +Entropy*kb*T : -1.5772582958E-07 (Ha) +Fermi level : 2.2973902184E-01 (Ha) +Average force : 1.6873750602E-02 (Ha/Bohr) +Maximum force : 3.3039325564E-02 (Ha/Bohr) +Time for force calculation : 2.148 (sec) +Relax time : 112.211 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9624749573E+00 1.139E-03 16.309 -2 -3.9624746481E+00 8.400E-04 16.309 -3 -3.9624744404E+00 2.859E-04 15.686 -4 -3.9624742625E+00 2.131E-04 16.510 -5 -3.9624742240E+00 9.017E-05 16.345 +1 -3.9624749573E+00 1.139E-03 22.186 +2 -3.9624746481E+00 8.400E-04 22.186 +3 -3.9624744404E+00 2.859E-04 21.867 +4 -3.9624742625E+00 2.131E-04 21.687 +5 -3.9624742240E+00 9.017E-05 21.690 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9624742240E+00 (Ha/atom) Total free energy : -2.5359835034E+02 (Ha) -Band structure energy : 8.3803375732E+00 (Ha) +Band structure energy : 8.3803375735E+00 (Ha) Exchange correlation energy : -7.7050164931E+01 (Ha) Self and correction energy : -8.1748263633E+02 (Ha) -Entropy*kb*T : -1.4174827719E-07 (Ha) +Entropy*kb*T : -1.4174827902E-07 (Ha) Fermi level : 2.2925332174E-01 (Ha) -Average force : 1.7334945441E-02 (Ha/Bohr) -Maximum force : 3.3954769044E-02 (Ha/Bohr) -Time for force calculation : 1.834 (sec) -Relax time : 83.415 (sec) +Average force : 1.7334945416E-02 (Ha/Bohr) +Maximum force : 3.3954769113E-02 (Ha/Bohr) +Time for force calculation : 2.120 (sec) +Relax time : 112.488 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9624299711E+00 1.791E-03 17.078 -2 -3.9624288604E+00 1.374E-03 17.078 -3 -3.9624271822E+00 5.716E-04 15.699 -4 -3.9624272751E+00 4.292E-04 15.616 -5 -3.9624268170E+00 1.408E-04 15.596 -6 -3.9624267651E+00 7.681E-05 15.513 +1 -3.9624299711E+00 1.791E-03 22.136 +2 -3.9624288604E+00 1.374E-03 22.136 +3 -3.9624271822E+00 5.716E-04 22.027 +4 -3.9624272751E+00 4.292E-04 21.845 +5 -3.9624268170E+00 1.408E-04 21.764 +6 -3.9624267651E+00 7.681E-05 21.701 Total number of SCF: 6 ==================================================================== Energy @@ -486,22 +486,22 @@ Total free energy : -2.5359531297E+02 (Ha) Band structure energy : 8.3797162927E+00 (Ha) Exchange correlation energy : -7.7049326982E+01 (Ha) Self and correction energy : -8.1748207919E+02 (Ha) -Entropy*kb*T : -1.2813042841E-07 (Ha) -Fermi level : 2.2881299210E-01 (Ha) -Average force : 1.7670388384E-02 (Ha/Bohr) -Maximum force : 3.4487617753E-02 (Ha/Bohr) -Time for force calculation : 2.041 (sec) -Relax time : 98.743 (sec) +Entropy*kb*T : -1.2813041042E-07 (Ha) +Fermi level : 2.2881299216E-01 (Ha) +Average force : 1.7670388377E-02 (Ha/Bohr) +Maximum force : 3.4487617748E-02 (Ha/Bohr) +Time for force calculation : 2.126 (sec) +Relax time : 134.759 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9623929759E+00 1.752E-03 16.048 -2 -3.9623919354E+00 1.328E-03 16.048 -3 -3.9623904466E+00 5.464E-04 17.248 -4 -3.9623902587E+00 3.838E-04 16.678 -5 -3.9623900826E+00 1.312E-04 15.526 -6 -3.9623901402E+00 7.133E-05 15.535 +1 -3.9623929759E+00 1.752E-03 22.235 +2 -3.9623919354E+00 1.328E-03 22.236 +3 -3.9623904466E+00 5.464E-04 22.132 +4 -3.9623902587E+00 3.838E-04 22.233 +5 -3.9623900826E+00 1.312E-04 22.221 +6 -3.9623901402E+00 7.133E-05 22.138 Total number of SCF: 6 ==================================================================== Energy @@ -511,45 +511,45 @@ Total free energy : -2.5359296897E+02 (Ha) Band structure energy : 8.3801810962E+00 (Ha) Exchange correlation energy : -7.7048387855E+01 (Ha) Self and correction energy : -8.1748159246E+02 (Ha) -Entropy*kb*T : -1.1679389307E-07 (Ha) -Fermi level : 2.2843190639E-01 (Ha) -Average force : 1.7867747459E-02 (Ha/Bohr) -Maximum force : 3.4816922023E-02 (Ha/Bohr) -Time for force calculation : 1.779 (sec) -Relax time : 99.799 (sec) +Entropy*kb*T : -1.1679387973E-07 (Ha) +Fermi level : 2.2843190644E-01 (Ha) +Average force : 1.7867747475E-02 (Ha/Bohr) +Maximum force : 3.4816922049E-02 (Ha/Bohr) +Time for force calculation : 2.327 (sec) +Relax time : 137.175 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9623652854E+00 1.178E-03 16.161 -2 -3.9623648071E+00 8.846E-04 16.161 -3 -3.9623643198E+00 3.233E-04 15.747 -4 -3.9623643822E+00 2.442E-04 16.622 -5 -3.9623643772E+00 9.515E-05 15.736 +1 -3.9623652854E+00 1.178E-03 23.477 +2 -3.9623648071E+00 8.846E-04 23.478 +3 -3.9623643198E+00 3.233E-04 23.364 +4 -3.9623643822E+00 2.442E-04 23.278 +5 -3.9623643772E+00 9.515E-05 23.118 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9623643772E+00 (Ha/atom) Total free energy : -2.5359132014E+02 (Ha) -Band structure energy : 8.3810445346E+00 (Ha) +Band structure energy : 8.3810445344E+00 (Ha) Exchange correlation energy : -7.7047179684E+01 (Ha) Self and correction energy : -8.1748116986E+02 (Ha) -Entropy*kb*T : -1.0815647750E-07 (Ha) -Fermi level : 2.2811234784E-01 (Ha) -Average force : 1.7941148673E-02 (Ha/Bohr) -Maximum force : 3.4707208246E-02 (Ha/Bohr) -Time for force calculation : 2.005 (sec) -Relax time : 82.929 (sec) +Entropy*kb*T : -1.0815648098E-07 (Ha) +Fermi level : 2.2811234783E-01 (Ha) +Average force : 1.7941148700E-02 (Ha/Bohr) +Maximum force : 3.4707208295E-02 (Ha/Bohr) +Time for force calculation : 2.347 (sec) +Relax time : 120.187 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9623516491E+00 1.463E-03 16.645 -2 -3.9623510199E+00 1.129E-03 16.645 -3 -3.9623498434E+00 4.561E-04 15.882 -4 -3.9623500291E+00 3.545E-04 15.843 -5 -3.9623493948E+00 9.854E-05 16.793 +1 -3.9623516491E+00 1.463E-03 22.954 +2 -3.9623510199E+00 1.129E-03 22.955 +3 -3.9623498434E+00 4.561E-04 22.681 +4 -3.9623500291E+00 3.545E-04 22.566 +5 -3.9623493948E+00 9.854E-05 22.652 Total number of SCF: 5 ==================================================================== Energy @@ -559,122 +559,122 @@ Total free energy : -2.5359036126E+02 (Ha) Band structure energy : 8.3831103844E+00 (Ha) Exchange correlation energy : -7.7045896026E+01 (Ha) Self and correction energy : -8.1748080505E+02 (Ha) -Entropy*kb*T : -1.0172112716E-07 (Ha) -Fermi level : 2.2786535874E-01 (Ha) -Average force : 1.7867499240E-02 (Ha/Bohr) -Maximum force : 3.4433878686E-02 (Ha/Bohr) -Time for force calculation : 2.195 (sec) -Relax time : 84.605 (sec) +Entropy*kb*T : -1.0172111528E-07 (Ha) +Fermi level : 2.2786535878E-01 (Ha) +Average force : 1.7867499252E-02 (Ha/Bohr) +Maximum force : 3.4433878739E-02 (Ha/Bohr) +Time for force calculation : 2.321 (sec) +Relax time : 117.284 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9623496275E+00 1.894E-03 16.388 -2 -3.9623482883E+00 1.454E-03 16.389 -3 -3.9623463126E+00 6.143E-04 16.210 -4 -3.9623463436E+00 4.401E-04 15.735 -5 -3.9623458811E+00 1.431E-04 16.661 -6 -3.9623460197E+00 7.132E-05 16.080 +1 -3.9623496275E+00 1.894E-03 23.182 +2 -3.9623482883E+00 1.454E-03 23.182 +3 -3.9623463126E+00 6.143E-04 23.195 +4 -3.9623463436E+00 4.401E-04 23.198 +5 -3.9623458811E+00 1.431E-04 22.978 +6 -3.9623460197E+00 7.132E-05 23.076 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9623460197E+00 (Ha/atom) Total free energy : -2.5359014526E+02 (Ha) -Band structure energy : 8.3855549041E+00 (Ha) +Band structure energy : 8.3855549040E+00 (Ha) Exchange correlation energy : -7.7044350763E+01 (Ha) Self and correction energy : -8.1748049188E+02 (Ha) -Entropy*kb*T : -9.8410949194E-08 (Ha) -Fermi level : 2.2768581521E-01 (Ha) -Average force : 1.7677746867E-02 (Ha/Bohr) -Maximum force : 3.3651837558E-02 (Ha/Bohr) -Time for force calculation : 1.937 (sec) -Relax time : 100.353 (sec) +Entropy*kb*T : -9.8410940254E-08 (Ha) +Fermi level : 2.2768581523E-01 (Ha) +Average force : 1.7677746874E-02 (Ha/Bohr) +Maximum force : 3.3651837562E-02 (Ha/Bohr) +Time for force calculation : 2.286 (sec) +Relax time : 143.258 (sec) ===================================================================== Self Consistent Field (SCF#22) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9623542593E+00 1.354E-03 16.011 -2 -3.9623536736E+00 1.012E-03 16.012 -3 -3.9623530515E+00 3.942E-04 16.240 -4 -3.9623527811E+00 2.805E-04 15.988 -5 -3.9623527345E+00 1.253E-04 15.799 -6 -3.9623528492E+00 6.478E-05 17.287 +1 -3.9623542593E+00 1.354E-03 23.568 +2 -3.9623536736E+00 1.012E-03 23.569 +3 -3.9623530515E+00 3.943E-04 23.380 +4 -3.9623527811E+00 2.805E-04 23.068 +5 -3.9623527345E+00 1.253E-04 23.177 +6 -3.9623528492E+00 6.478E-05 23.001 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9623528492E+00 (Ha/atom) Total free energy : -2.5359058235E+02 (Ha) -Band structure energy : 8.3889787565E+00 (Ha) +Band structure energy : 8.3889787564E+00 (Ha) Exchange correlation energy : -7.7042730091E+01 (Ha) Self and correction energy : -8.1748022469E+02 (Ha) -Entropy*kb*T : -9.7492741904E-08 (Ha) +Entropy*kb*T : -9.7492741117E-08 (Ha) Fermi level : 2.2757887858E-01 (Ha) -Average force : 1.7364489139E-02 (Ha/Bohr) -Maximum force : 3.2745005465E-02 (Ha/Bohr) -Time for force calculation : 1.944 (sec) -Relax time : 101.880 (sec) +Average force : 1.7364489152E-02 (Ha/Bohr) +Maximum force : 3.2745005464E-02 (Ha/Bohr) +Time for force calculation : 2.350 (sec) +Relax time : 142.939 (sec) ===================================================================== Self Consistent Field (SCF#23) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9623702522E+00 1.272E-03 16.956 -2 -3.9623696092E+00 9.587E-04 16.956 -3 -3.9623688437E+00 3.694E-04 16.526 -4 -3.9623690570E+00 2.756E-04 16.394 -5 -3.9623688831E+00 1.140E-04 15.563 -6 -3.9623687677E+00 6.269E-05 15.526 +1 -3.9623702522E+00 1.272E-03 23.398 +2 -3.9623696092E+00 9.587E-04 23.398 +3 -3.9623688437E+00 3.694E-04 22.758 +4 -3.9623690570E+00 2.756E-04 22.766 +5 -3.9623688831E+00 1.140E-04 22.815 +6 -3.9623687677E+00 6.269E-05 22.759 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9623687677E+00 (Ha/atom) Total free energy : -2.5359160113E+02 (Ha) -Band structure energy : 8.3926478559E+00 (Ha) +Band structure energy : 8.3926478558E+00 (Ha) Exchange correlation energy : -7.7040901949E+01 (Ha) Self and correction energy : -8.1747999848E+02 (Ha) -Entropy*kb*T : -9.8757343424E-08 (Ha) -Fermi level : 2.2753817664E-01 (Ha) -Average force : 1.6947632225E-02 (Ha/Bohr) -Maximum force : 3.1472419398E-02 (Ha/Bohr) -Time for force calculation : 1.850 (sec) -Relax time : 99.325 (sec) +Entropy*kb*T : -9.8757332498E-08 (Ha) +Fermi level : 2.2753817667E-01 (Ha) +Average force : 1.6947632227E-02 (Ha/Bohr) +Maximum force : 3.1472419441E-02 (Ha/Bohr) +Time for force calculation : 2.388 (sec) +Relax time : 141.140 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9623958276E+00 1.617E-03 16.720 -2 -3.9623949795E+00 1.222E-03 16.721 -3 -3.9623938269E+00 4.938E-04 16.018 -4 -3.9623935495E+00 3.539E-04 15.750 -5 -3.9623934310E+00 1.324E-04 16.441 -6 -3.9623935204E+00 6.851E-05 16.157 +1 -3.9623958276E+00 1.617E-03 23.302 +2 -3.9623949795E+00 1.222E-03 23.302 +3 -3.9623938269E+00 4.938E-04 23.102 +4 -3.9623935495E+00 3.539E-04 22.940 +5 -3.9623934310E+00 1.324E-04 22.977 +6 -3.9623935204E+00 6.851E-05 23.159 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -3.9623935204E+00 (Ha/atom) Total free energy : -2.5359318531E+02 (Ha) -Band structure energy : 8.3973095046E+00 (Ha) +Band structure energy : 8.3973095045E+00 (Ha) Exchange correlation energy : -7.7039029660E+01 (Ha) Self and correction energy : -8.1747980878E+02 (Ha) -Entropy*kb*T : -1.0230362355E-07 (Ha) -Fermi level : 2.2756171406E-01 (Ha) -Average force : 1.6413963368E-02 (Ha/Bohr) -Maximum force : 3.0041707915E-02 (Ha/Bohr) -Time for force calculation : 1.953 (sec) -Relax time : 100.093 (sec) +Entropy*kb*T : -1.0230360639E-07 (Ha) +Fermi level : 2.2756171411E-01 (Ha) +Average force : 1.6413963377E-02 (Ha/Bohr) +Maximum force : 3.0041707902E-02 (Ha/Bohr) +Time for force calculation : 2.282 (sec) +Relax time : 142.355 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9624267776E+00 1.499E-03 16.161 -2 -3.9624259677E+00 1.134E-03 16.162 -3 -3.9624248799E+00 4.490E-04 15.453 -4 -3.9624250453E+00 3.324E-04 15.820 -5 -3.9624247754E+00 1.248E-04 17.209 -6 -3.9624246797E+00 6.802E-05 16.220 +1 -3.9624267776E+00 1.499E-03 23.685 +2 -3.9624259677E+00 1.134E-03 23.685 +3 -3.9624248799E+00 4.490E-04 23.215 +4 -3.9624250453E+00 3.324E-04 23.206 +5 -3.9624247754E+00 1.248E-04 23.178 +6 -3.9624246797E+00 6.802E-05 23.079 Total number of SCF: 6 ==================================================================== Energy @@ -684,16 +684,16 @@ Total free energy : -2.5359517950E+02 (Ha) Band structure energy : 8.4020063868E+00 (Ha) Exchange correlation energy : -7.7036969989E+01 (Ha) Self and correction energy : -8.1747965174E+02 (Ha) -Entropy*kb*T : -1.0770649598E-07 (Ha) -Fermi level : 2.2763859598E-01 (Ha) -Average force : 1.5798249859E-02 (Ha/Bohr) -Maximum force : 2.8359841684E-02 (Ha/Bohr) -Time for force calculation : 2.064 (sec) -Relax time : 100.613 (sec) +Entropy*kb*T : -1.0770649739E-07 (Ha) +Fermi level : 2.2763859597E-01 (Ha) +Average force : 1.5798249862E-02 (Ha/Bohr) +Maximum force : 2.8359841720E-02 (Ha/Bohr) +Time for force calculation : 2.304 (sec) +Relax time : 143.418 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2642.468 sec +Total walltime : 3530.911 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MD/NVE/Si64/Si64.refrestart b/tests/MD/NVE/Si64/Si64.refrestart index 0786d033..a1dea111 100644 --- a/tests/MD/NVE/Si64/Si64.refrestart +++ b/tests/MD/NVE/Si64/Si64.refrestart @@ -1,133 +1,133 @@ :MDSTEP: 25 :R: - 2.0382197433E+01 5.3375612267E-03 1.0086591679E+01 + 2.0382197434E+01 5.3375612149E-03 1.0086591679E+01 2.5668190620E+00 2.5283356636E+00 1.2620426809E+01 - 9.4528345653E-02 5.0466116487E+00 1.5227361567E+01 + 9.4528345673E-02 5.0466116487E+00 1.5227361567E+01 2.7211041458E+00 7.7161083485E+00 1.7844953572E+01 - 4.9865006926E+00 2.3850701560E-02 1.5491666493E+01 + 4.9865006926E+00 2.3850701577E-02 1.5491666493E+01 7.7734176721E+00 2.5318104042E+00 1.7909307314E+01 - 2.0323939543E+01 2.1792721072E-02 7.9921879277E-02 - 2.4288285810E+00 2.5730975341E+00 2.5885420011E+00 - 2.1701255627E-02 5.1945666094E+00 5.1329227683E+00 - 2.6929828288E+00 7.5430515799E+00 7.6124569813E+00 - 3.4026553582E-02 1.0117525517E+01 1.0104503653E+01 + 2.0323939543E+01 2.1792721125E-02 7.9921879213E-02 + 2.4288285809E+00 2.5730975340E+00 2.5885420011E+00 + 2.1701255726E-02 5.1945666094E+00 5.1329227683E+00 + 2.6929828289E+00 7.5430515799E+00 7.6124569814E+00 + 3.4026553551E-02 1.0117525517E+01 1.0104503652E+01 2.6808784662E+00 1.2812945073E+01 1.2665573705E+01 - 1.1204603142E-01 1.5331631086E+01 1.5407214598E+01 + 1.1204603149E-01 1.5331631086E+01 1.5407214598E+01 2.4106745707E+00 1.7855834763E+01 1.7929537236E+01 5.1100046310E+00 2.0334122604E+01 5.1617212207E+00 - 7.7428831935E+00 2.4705155244E+00 7.5132215939E+00 - 5.0653018490E+00 4.9841650767E+00 1.0051974679E+01 - 7.6102285665E+00 7.6215579072E+00 1.2791366889E+01 - 5.1621584931E+00 1.0257479026E+01 1.5274819430E+01 + 7.7428831934E+00 2.4705155243E+00 7.5132215939E+00 + 5.0653018490E+00 4.9841650766E+00 1.0051974679E+01 + 7.6102285665E+00 7.6215579073E+00 1.2791366889E+01 + 5.1621584930E+00 1.0257479026E+01 1.5274819430E+01 7.7303047546E+00 1.2850840799E+01 1.7925482865E+01 - 1.0183042406E+01 1.0982708334E-02 1.0215543755E+01 + 1.0183042406E+01 1.0982708258E-02 1.0215543755E+01 1.2864994065E+01 2.5343258263E+00 1.2713285222E+01 - 1.0271202170E+01 5.0562622151E+00 1.5225174216E+01 + 1.0271202170E+01 5.0562622150E+00 1.5225174216E+01 1.2828869260E+01 7.7466690915E+00 1.7860943484E+01 - 1.5255666855E+01 1.3151985996E-01 1.5457079827E+01 + 1.5255666855E+01 1.3151985997E-01 1.5457079827E+01 1.7890412627E+01 2.6902345125E+00 1.7843419819E+01 - 2.0355075686E+01 1.0024758098E+01 2.0254086355E+01 - 2.3335833111E+00 1.2586470836E+01 2.4957529127E+00 + 2.0355075686E+01 1.0024758098E+01 2.0254086354E+01 + 2.3335833110E+00 1.2586470836E+01 2.4957529127E+00 2.0342469072E+01 1.5211979458E+01 5.1676746521E+00 - 2.5897378416E+00 1.7822366434E+01 7.6556486321E+00 - 5.1200250094E+00 5.0235425054E+00 2.0330334873E+01 - 7.7899864830E+00 7.7352787249E+00 2.5812587593E+00 + 2.5897378415E+00 1.7822366434E+01 7.6556486322E+00 + 5.1200250093E+00 5.0235425053E+00 2.0330334873E+01 + 7.7899864830E+00 7.7352787248E+00 2.5812587593E+00 5.0855245697E+00 1.0208173460E+01 5.0886367055E+00 - 7.7891565183E+00 1.2709907649E+01 7.5403567963E+00 + 7.7891565183E+00 1.2709907649E+01 7.5403567964E+00 5.3423174900E+00 1.5280826583E+01 1.0153691762E+01 7.6883015567E+00 1.7749468426E+01 1.2792340968E+01 - 1.0154449393E+01 5.3300407500E-02 1.6644914852E-01 - 1.2767916084E+01 2.6177881507E+00 2.7233537242E+00 - 1.0348284031E+01 5.2357216152E+00 5.1352707406E+00 - 1.2767331852E+01 7.7918941552E+00 7.8056997015E+00 + 1.0154449393E+01 5.3300407502E-02 1.6644914858E-01 + 1.2767916084E+01 2.6177881506E+00 2.7233537243E+00 + 1.0348284031E+01 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a/tests/MD/NVE/Si8/Si8.inpt b/tests/MD/NVE/Si8/Si8.inpt index e8a6f379..c3fb60e8 100644 --- a/tests/MD/NVE/Si8/Si8.inpt +++ b/tests/MD/NVE/Si8/Si8.inpt @@ -2,7 +2,7 @@ CELL: 10.20 10.20 10.20 FD_GRID: 22 22 22 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PW TOL_SCF: 1e-5 TOL_PSEUDOCHARGE: 1e-8 diff --git a/tests/MD/NVE/Si8/Si8.refaimd b/tests/MD/NVE/Si8/Si8.refaimd index 6bf58530..986be8e7 100644 --- a/tests/MD/NVE/Si8/Si8.refaimd +++ b/tests/MD/NVE/Si8/Si8.refaimd @@ -18,231 +18,231 @@ -2.9651177964E-05 -3.1350635949E-05 1.2214726265E-04 -2.8995557363E-04 2.5013447780E-04 7.8478855356E-05 :F: - -2.7366032496E-07 -1.8820620748E-06 -2.3465695800E-06 - 1.3140742426E-06 2.7992055491E-06 -7.8613921084E-06 - -7.0135010806E-06 7.7819657406E-06 2.0020424262E-06 - 4.2915428838E-06 -8.7552262810E-06 7.4473764244E-06 - -8.4549962730E-06 -1.1175372465E-07 -1.5479321042E-06 - 4.4184129066E-06 1.3544092205E-06 -5.9068561859E-06 - -8.6952588311E-07 3.9010373663E-06 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5.0635735287E+00 5.1591040046E+00 2.0801274127E-01 + 5.0635735287E+00 5.1591040045E+00 2.0801274127E-01 1.6716673505E-01 5.0289099930E+00 5.1071276360E+00 - 5.1038550382E+00 5.1451233199E-02 5.0949564936E+00 - 2.5031407059E+00 2.3353513398E+00 2.4027982786E+00 + 5.1038550382E+00 5.1451233200E-02 5.0949564936E+00 + 2.5031407058E+00 2.3353513398E+00 2.4027982786E+00 7.7999563594E+00 7.7610331275E+00 2.5169737514E+00 2.5999447100E+00 7.6036092323E+00 7.7353736855E+00 7.4209060525E+00 2.7817988285E+00 7.7064478319E+00 :V: - -1.7151456480E-04 -1.4354612332E-05 -3.5890104517E-04 - -1.3661135507E-04 1.7865492954E-04 3.8749127154E-04 - 1.9946104531E-04 -9.7718251774E-05 -2.3340536268E-05 - 3.6406625268E-06 -2.2103748365E-05 1.5380635012E-05 - -7.9420672504E-05 -3.2649117310E-04 -1.8110045384E-04 - 2.0692347271E-04 5.7555687787E-05 1.1766559140E-04 - 1.8605610747E-04 -6.5767294769E-05 2.9018832683E-05 - -2.0853469565E-04 2.9022446302E-04 1.3785704640E-05 + -1.7151456479E-04 -1.4354612339E-05 -3.5890104518E-04 + -1.3661135507E-04 1.7865492953E-04 3.8749127152E-04 + 1.9946104534E-04 -9.7718251766E-05 -2.3340536260E-05 + 3.6406625138E-06 -2.2103748349E-05 1.5380634998E-05 + -7.9420672526E-05 -3.2649117309E-04 -1.8110045384E-04 + 2.0692347270E-04 5.7555687783E-05 1.1766559141E-04 + 1.8605610749E-04 -6.5767294762E-05 2.9018832688E-05 + -2.0853469565E-04 2.9022446300E-04 1.3785704666E-05 :F: - -1.4033951681E-02 1.1814538885E-02 -2.4008048220E-02 - -1.1461189526E-02 1.3345474123E-02 2.2290699301E-02 - 2.9682100008E-03 -3.5466704505E-03 -2.4633200246E-03 - 4.2563194657E-03 -1.2449625974E-02 5.1931437098E-03 - -5.4128247011E-03 -1.1566418894E-02 -3.2441801155E-04 - 4.5206500642E-03 -6.8947110828E-03 2.0782112712E-02 - 1.5929403289E-02 1.7088466736E-04 -1.2498861213E-02 - 3.2333830877E-03 9.1265287257E-03 -8.9713082531E-03 -:TEL: 6.0289901851E+02 -:TIO: 6.0289901851E+02 + -1.4033951680E-02 1.1814538882E-02 -2.4008048218E-02 + -1.1461189528E-02 1.3345474118E-02 2.2290699301E-02 + 2.9682099923E-03 -3.5466704478E-03 -2.4633200231E-03 + 4.2563194746E-03 -1.2449625973E-02 5.1931437054E-03 + -5.4128247064E-03 -1.1566418892E-02 -3.2441801380E-04 + 4.5206500654E-03 -6.8947110773E-03 2.0782112718E-02 + 1.5929403294E-02 1.7088466836E-04 -1.2498861219E-02 + 3.2333830877E-03 9.1265287213E-03 -8.9713082496E-03 +:TEL: 6.0289901850E+02 +:TIO: 6.0289901850E+02 :TE: -3.9168391046E+00 :MDSTEP: 24 :R: 1.0134131974E+01 1.0078346005E+01 1.0013071387E+01 5.0577345222E+00 5.1667126018E+00 2.2440422966E-01 - 1.7546227271E-01 5.0248109867E+00 5.1061215895E+00 - 5.1040765929E+00 5.0329629913E-02 5.0956790319E+00 - 2.4997669976E+00 2.3216606844E+00 2.3953059221E+00 + 1.7546227272E-01 5.0248109868E+00 5.1061215895E+00 + 5.1040765929E+00 5.0329629915E-02 5.0956790319E+00 + 2.4997669975E+00 2.3216606845E+00 2.3953059221E+00 7.8085863168E+00 7.7632974751E+00 2.5221850949E+00 2.6079024120E+00 7.6008931743E+00 7.7363647381E+00 7.4123389121E+00 2.7939494426E+00 7.7068680065E+00 :V: - -1.8293716140E-04 -5.1733733835E-06 -3.7844169174E-04 - -1.4573069244E-04 1.8927968425E-04 4.0552615498E-04 - 2.0181372680E-04 -1.0054921670E-04 -2.5199621840E-05 - 7.4003175349E-06 -3.2216326899E-05 1.9735735885E-05 - -8.3871994278E-05 -3.3586770428E-04 -1.8108491332E-04 - 2.1061992142E-04 5.2152450958E-05 1.3440063334E-04 - 1.9880726604E-04 -6.5535644712E-05 1.8649975167E-05 - -2.0610138368E-04 2.9791013077E-04 6.4137275284E-06 + -1.8293716139E-04 -5.1733733895E-06 -3.7844169174E-04 + -1.4573069245E-04 1.8927968423E-04 4.0552615496E-04 + 2.0181372682E-04 -1.0054921669E-04 -2.5199621829E-05 + 7.4003175294E-06 -3.2216326883E-05 1.9735735871E-05 + -8.3871994304E-05 -3.3586770427E-04 -1.8108491333E-04 + 2.1061992141E-04 5.2152450957E-05 1.3440063335E-04 + 1.9880726607E-04 -6.5535644703E-05 1.8649975171E-05 + -2.0610138368E-04 2.9791013074E-04 6.4137275542E-06 :F: - -1.4257302281E-02 1.0925366221E-02 -2.4389826086E-02 - -1.1125399025E-02 1.2969701338E-02 2.2377731648E-02 - 2.8588634568E-03 -3.4650056464E-03 -2.1412251514E-03 - 5.0555172698E-03 -1.2597001997E-02 5.5934811813E-03 - -5.6121181530E-03 -1.1657182012E-02 3.6290843796E-04 - 4.6346385976E-03 -6.4879155382E-03 2.0666897363E-02 - 1.5652405836E-02 4.0286146093E-04 -1.3182513304E-02 - 2.7933942980E-03 9.9091761737E-03 -9.2874540888E-03 -:TEL: 6.5005093914E+02 -:TIO: 6.5005093914E+02 + -1.4257302278E-02 1.0925366227E-02 -2.4389826095E-02 + -1.1125399034E-02 1.2969701342E-02 2.2377731655E-02 + 2.8588634514E-03 -3.4650056485E-03 -2.1412251421E-03 + 5.0555172794E-03 -1.2597001996E-02 5.5934811866E-03 + -5.6121181573E-03 -1.1657182019E-02 3.6290842858E-04 + 4.6346385905E-03 -6.4879155337E-03 2.0666897361E-02 + 1.5652405843E-02 4.0286146698E-04 -1.3182513301E-02 + 2.7933943051E-03 9.9091761615E-03 -9.2874540930E-03 +:TEL: 6.5005093913E+02 +:TIO: 6.5005093913E+02 :TE: -3.9168416518E+00 :MDSTEP: 25 :R: 1.0126331123E+01 1.0078314492E+01 9.9970189831E+00 5.0515241147E+00 5.1747541687E+00 2.4154275761E-01 - 1.8385324829E-01 5.0205963076E+00 5.1050440621E+00 - 5.1044669168E+00 4.8787498803E-02 5.0965882984E+00 + 1.8385324830E-01 5.0205963076E+00 5.1050440621E+00 + 5.1044669168E+00 4.8787498806E-02 5.0965882984E+00 2.4962059390E+00 2.3075808755E+00 2.3878256806E+00 - 7.8173709930E+00 7.7653452354E+00 2.5280863650E+00 - 2.6163826408E+00 7.5981905652E+00 7.7369157167E+00 + 7.8173709930E+00 7.7653452354E+00 2.5280863649E+00 + 2.6163826409E+00 7.5981905652E+00 7.7369157167E+00 7.4038650240E+00 2.8064308564E+00 7.7069781365E+00 :V: - -1.9453716897E-04 3.2680493538E-06 -3.9827406434E-04 - -1.5457529793E-04 1.9958019243E-04 4.2361113697E-04 - 2.0407497686E-04 -1.0329634114E-04 -2.6794146418E-05 - 1.1792211651E-05 -4.2418951952E-05 2.4400710576E-05 - -8.8475743979E-05 -3.4533276118E-04 -1.8048463410E-04 - 2.1444032768E-04 4.7103174832E-05 1.5099449022E-04 - 2.1131033334E-04 -6.5120454818E-05 7.7494620064E-06 - -2.0402963864E-04 3.0621709247E-04 -1.2029549205E-06 + -1.9453716896E-04 3.2680493475E-06 -3.9827406435E-04 + -1.5457529794E-04 1.9958019242E-04 4.2361113696E-04 + 2.0407497688E-04 -1.0329634112E-04 -2.6794146407E-05 + 1.1792211645E-05 -4.2418951937E-05 2.4400710566E-05 + -8.8475744009E-05 -3.4533276117E-04 -1.8048463411E-04 + 2.1444032766E-04 4.7103174833E-05 1.5099449022E-04 + 2.1131033337E-04 -6.5120454806E-05 7.7494620101E-06 + -2.0402963865E-04 3.0621709244E-04 -1.2029548928E-06 :F: - -1.4473359553E-02 9.9821772039E-03 -2.4730589314E-02 - -1.0780739188E-02 1.2542386955E-02 2.2414782387E-02 - 2.7417545008E-03 -3.3390160577E-03 -1.8080607558E-03 - 5.8222363756E-03 -1.2672651354E-02 5.9606328546E-03 - -5.7903550793E-03 -1.1785677595E-02 1.1238508873E-03 - 4.8276655815E-03 -6.0180284425E-03 2.0432428433E-02 - 1.5314935875E-02 6.2547239039E-04 -1.3815655056E-02 - 2.3378614870E-03 1.0665336900E-02 -9.5773894348E-03 -:TEL: 7.0073181031E+02 -:TIO: 7.0073181031E+02 + -1.4473359546E-02 9.9821771974E-03 -2.4730589311E-02 + -1.0780739189E-02 1.2542386958E-02 2.2414782383E-02 + 2.7417545125E-03 -3.3390160495E-03 -1.8080607672E-03 + 5.8222363649E-03 -1.2672651356E-02 5.9606328573E-03 + -5.7903550842E-03 -1.1785677601E-02 1.1238508892E-03 + 4.8276655810E-03 -6.0180284427E-03 2.0432428435E-02 + 1.5314935879E-02 6.2547238981E-04 -1.3815655060E-02 + 2.3378614812E-03 1.0665336903E-02 -9.5773894259E-03 +:TEL: 7.0073181030E+02 +:TIO: 7.0073181030E+02 :TE: -3.9168440409E+00 diff --git a/tests/MD/NVE/Si8/Si8.refout b/tests/MD/NVE/Si8/Si8.refout index 98d769e6..c3b42fcb 100644 --- a/tests/MD/NVE/Si8/Si8.refout +++ b/tests/MD/NVE/Si8/Si8.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 17:12:58 * +* Date: 01-Feb-2020 Start time: 22:53:02 * *************************************************************************** Input parameters *************************************************************************** CELL: 10.200000 10.200000 10.200000 FD_GRID: 22 22 22 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian @@ -68,16 +68,16 @@ Estimated total memory usage : 38.18 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9122602474E+00 4.281E-02 1.255 -2 -3.9168703935E+00 2.467E-02 0.329 -3 -3.9178594712E+00 1.170E-02 0.315 -4 -3.9181245370E+00 3.224E-03 0.293 -5 -3.9181404089E+00 1.041E-03 0.308 -6 -3.9181421609E+00 6.073E-04 0.306 -7 -3.9181425006E+00 3.083E-04 0.292 -8 -3.9181427043E+00 1.524E-04 0.285 -9 -3.9181427403E+00 4.254E-05 0.297 -10 -3.9181427222E+00 9.778E-06 0.288 +1 -3.9122602474E+00 4.281E-02 0.931 +2 -3.9168703935E+00 2.467E-02 0.320 +3 -3.9178594712E+00 1.170E-02 0.325 +4 -3.9181245370E+00 3.224E-03 0.322 +5 -3.9181404089E+00 1.041E-03 0.324 +6 -3.9181421609E+00 6.073E-04 0.312 +7 -3.9181425006E+00 3.083E-04 0.306 +8 -3.9181427043E+00 1.524E-04 0.309 +9 -3.9181427403E+00 4.254E-05 0.306 +10 -3.9181427222E+00 9.778E-06 0.301 Total number of SCF: 10 ==================================================================== Energy @@ -87,23 +87,23 @@ Total free energy : -3.1345141778E+01 (Ha) Band structure energy : 1.6740532076E+00 (Ha) Exchange correlation energy : -9.7537797182E+00 (Ha) Self and correction energy : -1.0218682676E+02 (Ha) -Entropy*kb*T : -1.5785259384E-10 (Ha) +Entropy*kb*T : -1.5785259383E-10 (Ha) Fermi level : 2.3624545870E-01 (Ha) -Average force : 8.1736736449E-06 (Ha/Bohr) -Maximum force : 1.2269260090E-05 (Ha/Bohr) -Time for force calculation : 0.385 (sec) -Relax time : 5.160 (sec) +Average force : 8.1736749343E-06 (Ha/Bohr) +Maximum force : 1.2269255792E-05 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 4.642 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9180233609E+00 9.042E-03 0.394 -2 -3.9181308263E+00 2.601E-03 0.395 -3 -3.9181399976E+00 5.944E-04 0.315 -4 -3.9181405732E+00 1.643E-04 0.309 -5 -3.9181406292E+00 7.749E-05 0.301 -6 -3.9181406358E+00 2.019E-05 0.288 -7 -3.9181406498E+00 9.253E-06 0.295 +1 -3.9180233609E+00 9.042E-03 0.351 +2 -3.9181308263E+00 2.601E-03 0.352 +3 -3.9181399976E+00 5.944E-04 0.308 +4 -3.9181405732E+00 1.643E-04 0.305 +5 -3.9181406292E+00 7.749E-05 0.307 +6 -3.9181406358E+00 2.019E-05 0.300 +7 -3.9181406498E+00 9.253E-06 0.294 Total number of SCF: 7 ==================================================================== Energy @@ -113,23 +113,23 @@ Total free energy : -3.1345125199E+01 (Ha) Band structure energy : 1.6736913427E+00 (Ha) Exchange correlation energy : -9.7536367101E+00 (Ha) Self and correction energy : -1.0218718304E+02 (Ha) -Entropy*kb*T : -5.7525228310E-10 (Ha) +Entropy*kb*T : -5.7525227027E-10 (Ha) Fermi level : 2.3663084537E-01 (Ha) -Average force : 1.6308985344E-03 (Ha/Bohr) -Maximum force : 3.0647611702E-03 (Ha/Bohr) -Time for force calculation : 0.328 (sec) -Relax time : 2.853 (sec) +Average force : 1.6308985300E-03 (Ha/Bohr) +Maximum force : 3.0647611638E-03 (Ha/Bohr) +Time for force calculation : 0.287 (sec) +Relax time : 2.710 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9180175340E+00 9.080E-03 0.389 -2 -3.9181257031E+00 2.637E-03 0.390 -3 -3.9181351147E+00 5.902E-04 0.388 -4 -3.9181356605E+00 1.656E-04 0.357 -5 -3.9181357231E+00 7.376E-05 0.333 -6 -3.9181357329E+00 2.120E-05 0.312 -7 -3.9181357482E+00 9.460E-06 0.304 +1 -3.9180175340E+00 9.080E-03 0.907 +2 -3.9181257031E+00 2.637E-03 0.920 +3 -3.9181351147E+00 5.902E-04 0.510 +4 -3.9181356605E+00 1.656E-04 0.302 +5 -3.9181357231E+00 7.376E-05 0.305 +6 -3.9181357329E+00 2.120E-05 0.310 +7 -3.9181357482E+00 9.460E-06 0.296 Total number of SCF: 7 ==================================================================== Energy @@ -139,22 +139,22 @@ Total free energy : -3.1345085986E+01 (Ha) Band structure energy : 1.6725644477E+00 (Ha) Exchange correlation energy : -9.7532044172E+00 (Ha) Self and correction energy : -1.0218692191E+02 (Ha) -Entropy*kb*T : -5.7397247183E-10 (Ha) -Fermi level : 2.3726998841E-01 (Ha) -Average force : 3.2298867011E-03 (Ha/Bohr) -Maximum force : 6.0603232368E-03 (Ha/Bohr) -Time for force calculation : 0.342 (sec) -Relax time : 2.976 (sec) +Entropy*kb*T : -5.7397226784E-10 (Ha) +Fermi level : 2.3726998846E-01 (Ha) +Average force : 3.2298867002E-03 (Ha/Bohr) +Maximum force : 6.0603232309E-03 (Ha/Bohr) +Time for force calculation : 0.291 (sec) +Relax time : 3.621 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9181279928E+00 2.609E-04 0.421 -2 -3.9181281610E+00 1.275E-04 0.422 -3 -3.9181283704E+00 7.536E-05 0.309 -4 -3.9181282999E+00 4.368E-05 0.325 -5 -3.9181282279E+00 1.212E-05 0.303 -6 -3.9181281915E+00 2.098E-06 0.304 +1 -3.9181279928E+00 2.609E-04 0.368 +2 -3.9181281610E+00 1.275E-04 0.369 +3 -3.9181283704E+00 7.536E-05 0.315 +4 -3.9181282999E+00 4.368E-05 0.311 +5 -3.9181282279E+00 1.212E-05 0.299 +6 -3.9181281915E+00 2.098E-06 0.296 Total number of SCF: 6 ==================================================================== Energy @@ -164,22 +164,22 @@ Total free energy : -3.1345025532E+01 (Ha) Band structure energy : 1.6706880887E+00 (Ha) Exchange correlation energy : -9.7524645599E+00 (Ha) Self and correction energy : -1.0218681054E+02 (Ha) -Entropy*kb*T : -5.7682640473E-10 (Ha) -Fermi level : 2.3783828332E-01 (Ha) -Average force : 4.7712851437E-03 (Ha/Bohr) -Maximum force : 8.9442025383E-03 (Ha/Bohr) -Time for force calculation : 0.320 (sec) -Relax time : 2.566 (sec) +Entropy*kb*T : -5.7682644160E-10 (Ha) +Fermi level : 2.3783828331E-01 (Ha) +Average force : 4.7712851444E-03 (Ha/Bohr) +Maximum force : 8.9442025344E-03 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Relax time : 2.679 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9181188828E+00 3.225E-04 0.407 -2 -3.9181192270E+00 1.789E-04 0.407 -3 -3.9181193674E+00 1.053E-04 0.338 -4 -3.9181193759E+00 5.286E-05 0.295 -5 -3.9181192433E+00 1.458E-05 0.286 -6 -3.9181192363E+00 2.489E-06 0.300 +1 -3.9181188828E+00 3.225E-04 0.753 +2 -3.9181192270E+00 1.789E-04 0.754 +3 -3.9181193674E+00 1.053E-04 0.301 +4 -3.9181193759E+00 5.286E-05 0.300 +5 -3.9181192433E+00 1.458E-05 0.300 +6 -3.9181192363E+00 2.489E-06 0.299 Total number of SCF: 6 ==================================================================== Energy @@ -189,22 +189,22 @@ Total free energy : -3.1344953891E+01 (Ha) Band structure energy : 1.6680003731E+00 (Ha) Exchange correlation energy : -9.7514170370E+00 (Ha) Self and correction energy : -1.0218679644E+02 (Ha) -Entropy*kb*T : -5.7610723432E-10 (Ha) -Fermi level : 2.3832536081E-01 (Ha) -Average force : 6.2371538897E-03 (Ha/Bohr) -Maximum force : 1.1696113421E-02 (Ha/Bohr) -Time for force calculation : 0.307 (sec) -Relax time : 2.533 (sec) +Entropy*kb*T : -5.7610716950E-10 (Ha) +Fermi level : 2.3832536083E-01 (Ha) +Average force : 6.2371538870E-03 (Ha/Bohr) +Maximum force : 1.1696113417E-02 (Ha/Bohr) +Time for force calculation : 0.910 (sec) +Relax time : 3.975 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9181098079E+00 3.343E-04 0.394 -2 -3.9181101771E+00 2.159E-04 0.395 -3 -3.9181102279E+00 1.280E-04 0.333 -4 -3.9181104246E+00 4.188E-05 0.341 -5 -3.9181102319E+00 1.354E-05 0.328 -6 -3.9181102094E+00 2.402E-06 0.333 +1 -3.9181098079E+00 3.343E-04 0.460 +2 -3.9181101771E+00 2.159E-04 0.461 +3 -3.9181102279E+00 1.280E-04 0.306 +4 -3.9181104246E+00 4.188E-05 0.302 +5 -3.9181102319E+00 1.354E-05 0.298 +6 -3.9181102094E+00 2.402E-06 0.301 Total number of SCF: 6 ==================================================================== Energy @@ -214,21 +214,21 @@ Total free energy : -3.1344881675E+01 (Ha) Band structure energy : 1.6645107507E+00 (Ha) Exchange correlation energy : -9.7500421468E+00 (Ha) Self and correction energy : -1.0218677713E+02 (Ha) -Entropy*kb*T : -5.8323764550E-10 (Ha) -Fermi level : 2.3872079990E-01 (Ha) -Average force : 7.6181619334E-03 (Ha/Bohr) -Maximum force : 1.4279589153E-02 (Ha/Bohr) -Time for force calculation : 0.341 (sec) -Relax time : 2.682 (sec) +Entropy*kb*T : -5.8323803050E-10 (Ha) +Fermi level : 2.3872079981E-01 (Ha) +Average force : 7.6181619348E-03 (Ha/Bohr) +Maximum force : 1.4279589157E-02 (Ha/Bohr) +Time for force calculation : 0.279 (sec) +Relax time : 3.014 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9181023084E+00 4.021E-04 0.403 -2 -3.9181027386E+00 2.401E-04 0.403 -3 -3.9181027878E+00 1.476E-04 0.325 -4 -3.9181027965E+00 4.465E-05 0.306 -5 -3.9181028065E+00 1.174E-05 0.330 +1 -3.9181023084E+00 4.021E-04 0.345 +2 -3.9181027386E+00 2.401E-04 0.345 +3 -3.9181027878E+00 1.476E-04 0.299 +4 -3.9181027965E+00 4.465E-05 0.302 +5 -3.9181028065E+00 1.174E-05 0.309 6 -3.9181027756E+00 2.306E-06 0.337 Total number of SCF: 6 ==================================================================== @@ -239,22 +239,22 @@ Total free energy : -3.1344822205E+01 (Ha) Band structure energy : 1.6602093144E+00 (Ha) Exchange correlation energy : -9.7483373179E+00 (Ha) Self and correction energy : -1.0218675226E+02 (Ha) -Entropy*kb*T : -5.7851512042E-10 (Ha) -Fermi level : 2.3902589639E-01 (Ha) -Average force : 8.9021520334E-03 (Ha/Bohr) -Maximum force : 1.6675417700E-02 (Ha/Bohr) -Time for force calculation : 0.279 (sec) -Relax time : 2.569 (sec) +Entropy*kb*T : -5.7851524401E-10 (Ha) +Fermi level : 2.3902589636E-01 (Ha) +Average force : 8.9021520339E-03 (Ha/Bohr) +Maximum force : 1.6675417696E-02 (Ha/Bohr) +Time for force calculation : 0.286 (sec) +Relax time : 2.427 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9180984144E+00 3.226E-04 0.409 -2 -3.9180986886E+00 2.163E-04 0.409 -3 -3.9180987122E+00 1.343E-04 0.356 -4 -3.9180987416E+00 5.170E-05 0.352 -5 -3.9180987699E+00 1.660E-05 0.343 -6 -3.9180986688E+00 2.000E-06 0.301 +1 -3.9180984144E+00 3.226E-04 0.347 +2 -3.9180986886E+00 2.163E-04 0.347 +3 -3.9180987122E+00 1.343E-04 0.305 +4 -3.9180987416E+00 5.170E-05 0.313 +5 -3.9180987699E+00 1.660E-05 0.306 +6 -3.9180986688E+00 2.000E-06 0.305 Total number of SCF: 6 ==================================================================== Energy @@ -264,22 +264,22 @@ Total free energy : -3.1344789350E+01 (Ha) Band structure energy : 1.6551264102E+00 (Ha) Exchange correlation energy : -9.7462995399E+00 (Ha) Self and correction energy : -1.0218672185E+02 (Ha) -Entropy*kb*T : -5.7646126019E-10 (Ha) -Fermi level : 2.3923450143E-01 (Ha) +Entropy*kb*T : -5.7646043398E-10 (Ha) +Fermi level : 2.3923450162E-01 (Ha) Average force : 1.0083572102E-02 (Ha/Bohr) -Maximum force : 1.8851801580E-02 (Ha/Bohr) -Time for force calculation : 0.286 (sec) -Relax time : 2.618 (sec) +Maximum force : 1.8851801575E-02 (Ha/Bohr) +Time for force calculation : 0.279 (sec) +Relax time : 2.407 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9180994957E+00 3.367E-04 0.343 -2 -3.9180998122E+00 2.206E-04 0.343 -3 -3.9180998349E+00 1.423E-04 0.342 -4 -3.9180997955E+00 4.920E-05 0.353 -5 -3.9180998633E+00 1.430E-05 0.346 -6 -3.9180998161E+00 2.082E-06 0.348 +1 -3.9180994957E+00 3.367E-04 0.346 +2 -3.9180998122E+00 2.206E-04 0.347 +3 -3.9180998349E+00 1.423E-04 0.303 +4 -3.9180997955E+00 4.920E-05 0.307 +5 -3.9180998633E+00 1.430E-05 0.315 +6 -3.9180998161E+00 2.082E-06 0.309 Total number of SCF: 6 ==================================================================== Energy @@ -289,21 +289,21 @@ Total free energy : -3.1344798529E+01 (Ha) Band structure energy : 1.6493008734E+00 (Ha) Exchange correlation energy : -9.7439468597E+00 (Ha) Self and correction energy : -1.0218668611E+02 (Ha) -Entropy*kb*T : -5.7564099555E-10 (Ha) -Fermi level : 2.3934971968E-01 (Ha) -Average force : 1.1160507185E-02 (Ha/Bohr) -Maximum force : 2.0797454016E-02 (Ha/Bohr) -Time for force calculation : 0.289 (sec) -Relax time : 2.646 (sec) +Entropy*kb*T : -5.7564049078E-10 (Ha) +Fermi level : 2.3934971979E-01 (Ha) +Average force : 1.1160507186E-02 (Ha/Bohr) +Maximum force : 2.0797454021E-02 (Ha/Bohr) +Time for force calculation : 0.295 (sec) +Relax time : 2.438 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9181074126E+00 3.985E-04 0.431 -2 -3.9181078174E+00 2.433E-04 0.431 -3 -3.9181078632E+00 1.534E-04 0.350 -4 -3.9181079329E+00 3.518E-05 0.351 -5 -3.9181078741E+00 9.355E-06 0.345 +1 -3.9181074126E+00 3.985E-04 0.344 +2 -3.9181078174E+00 2.433E-04 0.344 +3 -3.9181078632E+00 1.534E-04 0.301 +4 -3.9181079329E+00 3.518E-05 0.305 +5 -3.9181078741E+00 9.355E-06 0.299 Total number of SCF: 5 ==================================================================== Energy @@ -313,22 +313,22 @@ Total free energy : -3.1344862993E+01 (Ha) Band structure energy : 1.6428172165E+00 (Ha) Exchange correlation energy : -9.7412942248E+00 (Ha) Self and correction energy : -1.0218664518E+02 (Ha) -Entropy*kb*T : -5.7340102508E-10 (Ha) -Fermi level : 2.3937693554E-01 (Ha) -Average force : 1.2131792332E-02 (Ha/Bohr) -Maximum force : 2.2492692596E-02 (Ha/Bohr) -Time for force calculation : 0.300 (sec) -Relax time : 2.420 (sec) +Entropy*kb*T : -5.7340053238E-10 (Ha) +Fermi level : 2.3937693565E-01 (Ha) +Average force : 1.2131792334E-02 (Ha/Bohr) +Maximum force : 2.2492692601E-02 (Ha/Bohr) +Time for force calculation : 0.282 (sec) +Relax time : 2.083 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9181241484E+00 3.299E-04 0.447 -2 -3.9181244004E+00 2.173E-04 0.448 -3 -3.9181245209E+00 1.371E-04 0.357 -4 -3.9181245574E+00 4.614E-05 0.357 -5 -3.9181244630E+00 1.344E-05 0.351 -6 -3.9181243948E+00 2.696E-06 0.342 +1 -3.9181241484E+00 3.299E-04 0.342 +2 -3.9181244004E+00 2.173E-04 0.342 +3 -3.9181245209E+00 1.371E-04 0.303 +4 -3.9181245574E+00 4.614E-05 0.300 +5 -3.9181244630E+00 1.344E-05 0.299 +6 -3.9181243948E+00 2.696E-06 0.298 Total number of SCF: 6 ==================================================================== Energy @@ -338,22 +338,22 @@ Total free energy : -3.1344995159E+01 (Ha) Band structure energy : 1.6357515516E+00 (Ha) Exchange correlation energy : -9.7383812001E+00 (Ha) Self and correction energy : -1.0218659933E+02 (Ha) -Entropy*kb*T : -5.9809239636E-10 (Ha) -Fermi level : 2.3931948476E-01 (Ha) -Average force : 1.3020985081E-02 (Ha/Bohr) -Maximum force : 2.3974716810E-02 (Ha/Bohr) -Time for force calculation : 0.365 (sec) -Relax time : 2.820 (sec) +Entropy*kb*T : -5.9809264607E-10 (Ha) +Fermi level : 2.3931948470E-01 (Ha) +Average force : 1.3020985082E-02 (Ha/Bohr) +Maximum force : 2.3974716821E-02 (Ha/Bohr) +Time for force calculation : 0.281 (sec) +Relax time : 2.425 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9181505771E+00 3.752E-04 0.390 -2 -3.9181509825E+00 2.343E-04 0.391 -3 -3.9181510151E+00 1.487E-04 0.303 -4 -3.9181510781E+00 3.544E-05 0.309 -5 -3.9181510099E+00 1.038E-05 0.343 -6 -3.9181509889E+00 2.871E-06 0.347 +1 -3.9181505771E+00 3.752E-04 0.354 +2 -3.9181509825E+00 2.343E-04 0.355 +3 -3.9181510151E+00 1.487E-04 0.309 +4 -3.9181510781E+00 3.544E-05 0.307 +5 -3.9181510099E+00 1.038E-05 0.307 +6 -3.9181509889E+00 2.871E-06 0.308 Total number of SCF: 6 ==================================================================== Energy @@ -363,22 +363,22 @@ Total free energy : -3.1345207911E+01 (Ha) Band structure energy : 1.6282222223E+00 (Ha) Exchange correlation energy : -9.7352380535E+00 (Ha) Self and correction energy : -1.0218654872E+02 (Ha) -Entropy*kb*T : -8.6936262124E-10 (Ha) -Fermi level : 2.3916529189E-01 (Ha) +Entropy*kb*T : -8.6936291965E-10 (Ha) +Fermi level : 2.3916529182E-01 (Ha) Average force : 1.3818332834E-02 (Ha/Bohr) -Maximum force : 2.5221577882E-02 (Ha/Bohr) -Time for force calculation : 0.300 (sec) -Relax time : 2.588 (sec) +Maximum force : 2.5221577877E-02 (Ha/Bohr) +Time for force calculation : 0.325 (sec) +Relax time : 2.505 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9181886133E+00 2.733E-04 0.376 -2 -3.9181889110E+00 1.862E-04 0.377 -3 -3.9181889748E+00 1.197E-04 0.322 -4 -3.9181889059E+00 3.614E-05 0.310 -5 -3.9181889536E+00 1.178E-05 0.356 -6 -3.9181889023E+00 1.362E-06 0.314 +1 -3.9181886133E+00 2.733E-04 0.343 +2 -3.9181889110E+00 1.862E-04 0.343 +3 -3.9181889748E+00 1.197E-04 0.306 +4 -3.9181889059E+00 3.614E-05 0.301 +5 -3.9181889536E+00 1.178E-05 0.297 +6 -3.9181889023E+00 1.362E-06 0.297 Total number of SCF: 6 ==================================================================== Energy @@ -388,22 +388,22 @@ Total free energy : -3.1345511218E+01 (Ha) Band structure energy : 1.6203354564E+00 (Ha) Exchange correlation energy : -9.7318991327E+00 (Ha) Self and correction energy : -1.0218649338E+02 (Ha) -Entropy*kb*T : -1.9062747666E-09 (Ha) -Fermi level : 2.3890289152E-01 (Ha) -Average force : 1.4537615701E-02 (Ha/Bohr) -Maximum force : 2.6269757921E-02 (Ha/Bohr) -Time for force calculation : 0.301 (sec) -Relax time : 2.581 (sec) +Entropy*kb*T : -1.9062747979E-09 (Ha) +Fermi level : 2.3890289151E-01 (Ha) +Average force : 1.4537615702E-02 (Ha/Bohr) +Maximum force : 2.6269757922E-02 (Ha/Bohr) +Time for force calculation : 0.283 (sec) +Relax time : 2.416 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9182388448E+00 2.749E-04 0.388 -2 -3.9182391814E+00 1.940E-04 0.388 -3 -3.9182393917E+00 1.225E-04 0.321 -4 -3.9182393847E+00 3.193E-05 0.364 -5 -3.9182391697E+00 1.440E-05 0.343 -6 -3.9182391653E+00 3.967E-06 0.303 +1 -3.9182388448E+00 2.749E-04 0.348 +2 -3.9182391814E+00 1.940E-04 0.348 +3 -3.9182393917E+00 1.225E-04 0.303 +4 -3.9182393847E+00 3.193E-05 0.303 +5 -3.9182391697E+00 1.440E-05 0.299 +6 -3.9182391653E+00 3.967E-06 0.302 Total number of SCF: 6 ==================================================================== Energy @@ -413,22 +413,22 @@ Total free energy : -3.1345913322E+01 (Ha) Band structure energy : 1.6121982736E+00 (Ha) Exchange correlation energy : -9.7283924428E+00 (Ha) Self and correction energy : -1.0218643332E+02 (Ha) -Entropy*kb*T : -4.1445263164E-09 (Ha) +Entropy*kb*T : -4.1445262977E-09 (Ha) Fermi level : 2.3856915448E-01 (Ha) -Average force : 1.5179459731E-02 (Ha/Bohr) -Maximum force : 2.7128233672E-02 (Ha/Bohr) -Time for force calculation : 0.285 (sec) -Relax time : 2.565 (sec) +Average force : 1.5179459728E-02 (Ha/Bohr) +Maximum force : 2.7128233677E-02 (Ha/Bohr) +Time for force calculation : 0.281 (sec) +Relax time : 2.385 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9183024493E+00 2.626E-04 0.352 -2 -3.9183027295E+00 1.829E-04 0.352 -3 -3.9183028833E+00 1.101E-04 0.306 -4 -3.9183026973E+00 4.363E-05 0.330 -5 -3.9183027558E+00 1.665E-05 0.341 -6 -3.9183027484E+00 4.064E-06 0.343 +1 -3.9183024493E+00 2.626E-04 0.342 +2 -3.9183027295E+00 1.829E-04 0.342 +3 -3.9183028833E+00 1.101E-04 0.302 +4 -3.9183026973E+00 4.363E-05 0.300 +5 -3.9183027558E+00 1.665E-05 0.296 +6 -3.9183027484E+00 4.064E-06 0.296 Total number of SCF: 6 ==================================================================== Energy @@ -438,21 +438,21 @@ Total free energy : -3.1346421987E+01 (Ha) Band structure energy : 1.6038957483E+00 (Ha) Exchange correlation energy : -9.7247490848E+00 (Ha) Self and correction energy : -1.0218636850E+02 (Ha) -Entropy*kb*T : -7.9683686917E-09 (Ha) -Fermi level : 2.3819335990E-01 (Ha) -Average force : 1.5755156228E-02 (Ha/Bohr) -Maximum force : 2.7832831665E-02 (Ha/Bohr) -Time for force calculation : 0.288 (sec) -Relax time : 2.578 (sec) +Entropy*kb*T : -7.9683687119E-09 (Ha) +Fermi level : 2.3819335989E-01 (Ha) +Average force : 1.5755156226E-02 (Ha/Bohr) +Maximum force : 2.7832831664E-02 (Ha/Bohr) +Time for force calculation : 0.281 (sec) +Relax time : 2.370 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9183798881E+00 3.063E-04 0.411 -2 -3.9183802663E+00 1.941E-04 0.411 -3 -3.9183804456E+00 1.266E-04 0.316 -4 -3.9183803925E+00 2.319E-05 0.293 -5 -3.9183802989E+00 6.973E-06 0.292 +1 -3.9183798881E+00 3.063E-04 0.347 +2 -3.9183802663E+00 1.941E-04 0.347 +3 -3.9183804456E+00 1.266E-04 0.307 +4 -3.9183803925E+00 2.319E-05 0.301 +5 -3.9183802989E+00 6.973E-06 0.295 Total number of SCF: 5 ==================================================================== Energy @@ -462,21 +462,21 @@ Total free energy : -3.1347042391E+01 (Ha) Band structure energy : 1.5955199947E+00 (Ha) Exchange correlation energy : -9.7209767549E+00 (Ha) Self and correction energy : -1.0218629905E+02 (Ha) -Entropy*kb*T : -1.3869989673E-08 (Ha) +Entropy*kb*T : -1.3869989684E-08 (Ha) Fermi level : 2.3778765306E-01 (Ha) -Average force : 1.6266757568E-02 (Ha/Bohr) +Average force : 1.6266757567E-02 (Ha/Bohr) Maximum force : 2.8409831971E-02 (Ha/Bohr) -Time for force calculation : 0.281 (sec) -Relax time : 2.157 (sec) +Time for force calculation : 0.287 (sec) +Relax time : 2.090 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9184719700E+00 3.012E-04 0.366 -2 -3.9184723693E+00 2.076E-04 0.367 -3 -3.9184724557E+00 1.370E-04 0.317 -4 -3.9184723137E+00 3.836E-05 0.302 -5 -3.9184723277E+00 9.985E-06 0.362 +1 -3.9184719700E+00 3.012E-04 0.344 +2 -3.9184723693E+00 2.076E-04 0.344 +3 -3.9184724557E+00 1.370E-04 0.315 +4 -3.9184723137E+00 3.836E-05 0.301 +5 -3.9184723277E+00 9.985E-06 0.296 Total number of SCF: 5 ==================================================================== Energy @@ -486,21 +486,21 @@ Total free energy : -3.1347778622E+01 (Ha) Band structure energy : 1.5870961431E+00 (Ha) Exchange correlation energy : -9.7171041133E+00 (Ha) Self and correction energy : -1.0218622547E+02 (Ha) -Entropy*kb*T : -2.2443282342E-08 (Ha) -Fermi level : 2.3735795153E-01 (Ha) -Average force : 1.6715193400E-02 (Ha/Bohr) -Maximum force : 2.8874469615E-02 (Ha/Bohr) -Time for force calculation : 0.293 (sec) -Relax time : 2.267 (sec) +Entropy*kb*T : -2.2443282360E-08 (Ha) +Fermi level : 2.3735795152E-01 (Ha) +Average force : 1.6715193396E-02 (Ha/Bohr) +Maximum force : 2.8874469614E-02 (Ha/Bohr) +Time for force calculation : 0.282 (sec) +Relax time : 2.090 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9185790269E+00 3.139E-04 0.423 -2 -3.9185794498E+00 2.135E-04 0.424 -3 -3.9185795710E+00 1.406E-04 0.308 -4 -3.9185793901E+00 3.029E-05 0.313 -5 -3.9185794691E+00 8.952E-06 0.351 +1 -3.9185790269E+00 3.139E-04 0.349 +2 -3.9185794498E+00 2.135E-04 0.350 +3 -3.9185795710E+00 1.406E-04 0.317 +4 -3.9185793901E+00 3.029E-05 0.314 +5 -3.9185794691E+00 8.952E-06 0.310 Total number of SCF: 5 ==================================================================== Energy @@ -510,21 +510,21 @@ Total free energy : -3.1348635752E+01 (Ha) Band structure energy : 1.5787119585E+00 (Ha) Exchange correlation energy : -9.7131136270E+00 (Ha) Self and correction energy : -1.0218614853E+02 (Ha) -Entropy*kb*T : -3.4796012397E-08 (Ha) +Entropy*kb*T : -3.4796012408E-08 (Ha) Fermi level : 2.3690876677E-01 (Ha) -Average force : 1.7108313375E-02 (Ha/Bohr) -Maximum force : 2.9243449874E-02 (Ha/Bohr) -Time for force calculation : 0.291 (sec) -Relax time : 2.329 (sec) +Average force : 1.7108313377E-02 (Ha/Bohr) +Maximum force : 2.9243449876E-02 (Ha/Bohr) +Time for force calculation : 0.282 (sec) +Relax time : 2.138 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9187013826E+00 3.078E-04 0.411 -2 -3.9187018005E+00 2.097E-04 0.412 -3 -3.9187018786E+00 1.384E-04 0.345 -4 -3.9187018138E+00 3.113E-05 0.356 -5 -3.9187017716E+00 8.744E-06 0.343 +1 -3.9187013826E+00 3.078E-04 0.346 +2 -3.9187018005E+00 2.097E-04 0.347 +3 -3.9187018786E+00 1.384E-04 0.307 +4 -3.9187018138E+00 3.113E-05 0.302 +5 -3.9187017716E+00 8.744E-06 0.300 Total number of SCF: 5 ==================================================================== Energy @@ -534,20 +534,20 @@ Total free energy : -3.1349614172E+01 (Ha) Band structure energy : 1.5703794386E+00 (Ha) Exchange correlation energy : -9.7090153164E+00 (Ha) Self and correction energy : -1.0218606928E+02 (Ha) -Entropy*kb*T : -5.3032202074E-08 (Ha) -Fermi level : 2.3644406445E-01 (Ha) -Average force : 1.7444736418E-02 (Ha/Bohr) -Maximum force : 2.9542015060E-02 (Ha/Bohr) -Time for force calculation : 0.342 (sec) -Relax time : 2.428 (sec) +Entropy*kb*T : -5.3032202094E-08 (Ha) +Fermi level : 2.3644406446E-01 (Ha) +Average force : 1.7444736420E-02 (Ha/Bohr) +Maximum force : 2.9542015066E-02 (Ha/Bohr) +Time for force calculation : 0.280 (sec) +Relax time : 2.085 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9188390826E+00 2.958E-04 0.377 -2 -3.9188395507E+00 1.977E-04 0.378 +1 -3.9188390826E+00 2.958E-04 0.353 +2 -3.9188395507E+00 1.977E-04 0.353 3 -3.9188396341E+00 1.306E-04 0.313 -4 -3.9188395220E+00 2.822E-05 0.317 +4 -3.9188395220E+00 2.822E-05 0.301 5 -3.9188395756E+00 7.706E-06 0.304 Total number of SCF: 5 ==================================================================== @@ -558,21 +558,21 @@ Total free energy : -3.1350716605E+01 (Ha) Band structure energy : 1.5621298997E+00 (Ha) Exchange correlation energy : -9.7048009602E+00 (Ha) Self and correction energy : -1.0218598927E+02 (Ha) -Entropy*kb*T : -8.0226306551E-08 (Ha) +Entropy*kb*T : -8.0226306550E-08 (Ha) Fermi level : 2.3596649567E-01 (Ha) -Average force : 1.7733414496E-02 (Ha/Bohr) -Maximum force : 2.9774785724E-02 (Ha/Bohr) -Time for force calculation : 0.296 (sec) -Relax time : 2.207 (sec) +Average force : 1.7733414495E-02 (Ha/Bohr) +Maximum force : 2.9774785721E-02 (Ha/Bohr) +Time for force calculation : 0.293 (sec) +Relax time : 2.124 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9189922594E+00 3.155E-04 0.369 -2 -3.9189927584E+00 2.019E-04 0.370 -3 -3.9189927412E+00 1.336E-04 0.318 -4 -3.9189927763E+00 2.589E-05 0.315 -5 -3.9189927676E+00 4.946E-06 0.348 +1 -3.9189922594E+00 3.155E-04 0.359 +2 -3.9189927584E+00 2.019E-04 0.359 +3 -3.9189927412E+00 1.336E-04 0.302 +4 -3.9189927763E+00 2.589E-05 0.306 +5 -3.9189927676E+00 4.946E-06 0.301 Total number of SCF: 5 ==================================================================== Energy @@ -582,21 +582,21 @@ Total free energy : -3.1351942141E+01 (Ha) Band structure energy : 1.5539777255E+00 (Ha) Exchange correlation energy : -9.7004629944E+00 (Ha) Self and correction energy : -1.0218591020E+02 (Ha) -Entropy*kb*T : -1.2264622728E-07 (Ha) +Entropy*kb*T : -1.2264622735E-07 (Ha) Fermi level : 2.3547974629E-01 (Ha) -Average force : 1.7971648948E-02 (Ha/Bohr) +Average force : 1.7971648949E-02 (Ha/Bohr) Maximum force : 2.9965661976E-02 (Ha/Bohr) -Time for force calculation : 0.288 (sec) -Relax time : 2.255 (sec) +Time for force calculation : 0.280 (sec) +Relax time : 2.107 (sec) ===================================================================== Self Consistent Field (SCF#22) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9191607192E+00 3.503E-04 0.402 -2 -3.9191613029E+00 2.105E-04 0.403 -3 -3.9191614150E+00 1.385E-04 0.365 -4 -3.9191613185E+00 1.938E-05 0.310 -5 -3.9191613240E+00 5.354E-06 0.316 +1 -3.9191607192E+00 3.503E-04 0.356 +2 -3.9191613029E+00 2.105E-04 0.356 +3 -3.9191614150E+00 1.385E-04 0.310 +4 -3.9191613185E+00 1.938E-05 0.303 +5 -3.9191613240E+00 5.354E-06 0.302 Total number of SCF: 5 ==================================================================== Energy @@ -606,21 +606,21 @@ Total free energy : -3.1353290592E+01 (Ha) Band structure energy : 1.5459358841E+00 (Ha) Exchange correlation energy : -9.6959886302E+00 (Ha) Self and correction energy : -1.0218583399E+02 (Ha) -Entropy*kb*T : -1.9008968602E-07 (Ha) +Entropy*kb*T : -1.9008968614E-07 (Ha) Fermi level : 2.3498675273E-01 (Ha) -Average force : 1.8168801997E-02 (Ha/Bohr) -Maximum force : 3.0104010149E-02 (Ha/Bohr) -Time for force calculation : 0.337 (sec) -Relax time : 2.330 (sec) +Average force : 1.8168801998E-02 (Ha/Bohr) +Maximum force : 3.0104010153E-02 (Ha/Bohr) +Time for force calculation : 0.279 (sec) +Relax time : 2.103 (sec) ===================================================================== Self Consistent Field (SCF#23) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9193444260E+00 3.082E-04 0.408 -2 -3.9193449999E+00 1.977E-04 0.408 -3 -3.9193449173E+00 1.317E-04 0.352 -4 -3.9193449853E+00 2.768E-05 0.344 -5 -3.9193450175E+00 5.691E-06 0.348 +1 -3.9193444260E+00 3.082E-04 0.356 +2 -3.9193449999E+00 1.977E-04 0.357 +3 -3.9193449173E+00 1.317E-04 0.305 +4 -3.9193449853E+00 2.768E-05 0.304 +5 -3.9193450175E+00 5.691E-06 0.297 Total number of SCF: 5 ==================================================================== Energy @@ -630,21 +630,21 @@ Total free energy : -3.1354760140E+01 (Ha) Band structure energy : 1.5380035337E+00 (Ha) Exchange correlation energy : -9.6913712395E+00 (Ha) Self and correction energy : -1.0218576261E+02 (Ha) -Entropy*kb*T : -3.0233947590E-07 (Ha) +Entropy*kb*T : -3.0233947607E-07 (Ha) Fermi level : 2.3449123302E-01 (Ha) -Average force : 1.8321972288E-02 (Ha/Bohr) -Maximum force : 3.0214590982E-02 (Ha/Bohr) -Time for force calculation : 0.331 (sec) -Relax time : 2.374 (sec) +Average force : 1.8321972287E-02 (Ha/Bohr) +Maximum force : 3.0214590978E-02 (Ha/Bohr) +Time for force calculation : 0.279 (sec) +Relax time : 2.092 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9195429177E+00 2.629E-04 0.368 -2 -3.9195435361E+00 1.789E-04 0.368 -3 -3.9195435928E+00 1.167E-04 0.304 -4 -3.9195434907E+00 2.269E-05 0.334 -5 -3.9195435488E+00 5.684E-06 0.347 +1 -3.9195429177E+00 2.629E-04 0.350 +2 -3.9195435361E+00 1.789E-04 0.350 +3 -3.9195435928E+00 1.167E-04 0.307 +4 -3.9195434907E+00 2.269E-05 0.305 +5 -3.9195435488E+00 5.684E-06 0.300 Total number of SCF: 5 ==================================================================== Energy @@ -654,21 +654,21 @@ Total free energy : -3.1356348390E+01 (Ha) Band structure energy : 1.5301954052E+00 (Ha) Exchange correlation energy : -9.6865889620E+00 (Ha) Self and correction energy : -1.0218569781E+02 (Ha) -Entropy*kb*T : -4.9617870476E-07 (Ha) +Entropy*kb*T : -4.9617870518E-07 (Ha) Fermi level : 2.3399827990E-01 (Ha) -Average force : 1.8441410663E-02 (Ha/Bohr) -Maximum force : 3.0290227994E-02 (Ha/Bohr) -Time for force calculation : 0.314 (sec) -Relax time : 2.307 (sec) +Average force : 1.8441410665E-02 (Ha/Bohr) +Maximum force : 3.0290228001E-02 (Ha/Bohr) +Time for force calculation : 0.285 (sec) +Relax time : 2.103 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9197559272E+00 2.694E-04 0.417 -2 -3.9197565892E+00 1.863E-04 0.417 -3 -3.9197565832E+00 1.167E-04 0.326 -4 -3.9197565716E+00 2.505E-05 0.322 -5 -3.9197565897E+00 6.322E-06 0.353 +1 -3.9197559272E+00 2.694E-04 0.348 +2 -3.9197565892E+00 1.863E-04 0.349 +3 -3.9197565832E+00 1.167E-04 0.308 +4 -3.9197565716E+00 2.505E-05 0.298 +5 -3.9197565897E+00 6.322E-06 0.297 Total number of SCF: 5 ==================================================================== Energy @@ -678,16 +678,16 @@ Total free energy : -3.1358052718E+01 (Ha) Band structure energy : 1.5225073870E+00 (Ha) Exchange correlation energy : -9.6816338321E+00 (Ha) Self and correction energy : -1.0218564115E+02 (Ha) -Entropy*kb*T : -8.4388977020E-07 (Ha) +Entropy*kb*T : -8.4388977091E-07 (Ha) Fermi level : 2.3351234043E-01 (Ha) -Average force : 1.8528536314E-02 (Ha/Bohr) -Maximum force : 3.0343434979E-02 (Ha/Bohr) -Time for force calculation : 0.311 (sec) -Relax time : 2.348 (sec) +Average force : 1.8528536315E-02 (Ha/Bohr) +Maximum force : 3.0343434970E-02 (Ha/Bohr) +Time for force calculation : 0.292 (sec) +Relax time : 2.140 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 65.565 sec +Total walltime : 63.408 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MD/NVE/Si8/Si8.refrestart b/tests/MD/NVE/Si8/Si8.refrestart index 1c8efff1..746b348f 100644 --- a/tests/MD/NVE/Si8/Si8.refrestart +++ b/tests/MD/NVE/Si8/Si8.refrestart @@ -2,20 +2,20 @@ :R: 1.0126331123E+01 1.0078314492E+01 9.9970189831E+00 5.0515241147E+00 5.1747541687E+00 2.4154275761E-01 - 1.8385324829E-01 5.0205963076E+00 5.1050440621E+00 - 5.1044669168E+00 4.8787498803E-02 5.0965882984E+00 + 1.8385324830E-01 5.0205963076E+00 5.1050440621E+00 + 5.1044669168E+00 4.8787498806E-02 5.0965882984E+00 2.4962059390E+00 2.3075808755E+00 2.3878256806E+00 - 7.8173709930E+00 7.7653452354E+00 2.5280863650E+00 - 2.6163826408E+00 7.5981905652E+00 7.7369157167E+00 + 7.8173709930E+00 7.7653452354E+00 2.5280863649E+00 + 2.6163826409E+00 7.5981905652E+00 7.7369157167E+00 7.4038650240E+00 2.8064308564E+00 7.7069781365E+00 :V: - -1.9453716897E-04 3.2680493538E-06 -3.9827406434E-04 - -1.5457529793E-04 1.9958019243E-04 4.2361113697E-04 - 2.0407497686E-04 -1.0329634114E-04 -2.6794146418E-05 - 1.1792211651E-05 -4.2418951952E-05 2.4400710576E-05 - -8.8475743979E-05 -3.4533276118E-04 -1.8048463410E-04 - 2.1444032768E-04 4.7103174832E-05 1.5099449022E-04 - 2.1131033334E-04 -6.5120454818E-05 7.7494620064E-06 - -2.0402963864E-04 3.0621709247E-04 -1.2029549205E-06 -:TEL: 7.0073181031E+02 -:TIO: 7.0073181031E+02 + -1.9453716896E-04 3.2680493475E-06 -3.9827406435E-04 + -1.5457529794E-04 1.9958019242E-04 4.2361113696E-04 + 2.0407497688E-04 -1.0329634112E-04 -2.6794146407E-05 + 1.1792211645E-05 -4.2418951937E-05 2.4400710566E-05 + -8.8475744009E-05 -3.4533276117E-04 -1.8048463411E-04 + 2.1444032766E-04 4.7103174833E-05 1.5099449022E-04 + 2.1131033337E-04 -6.5120454806E-05 7.7494620101E-06 + -2.0402963865E-04 3.0621709244E-04 -1.2029548928E-06 +:TEL: 7.0073181030E+02 +:TIO: 7.0073181030E+02 diff --git a/tests/MeshConvergence/Si8-ONCV-0.2.inpt b/tests/MeshConvergence/Si8-ONCV-0.2.inpt index 620e8412..30456bdb 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.2.inpt +++ b/tests/MeshConvergence/Si8-ONCV-0.2.inpt @@ -2,7 +2,7 @@ CELL: 10.26 10.26 10.26 FD_GRID: 51 51 51 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd SMEARING: 0.001 diff --git a/tests/MeshConvergence/Si8-ONCV-0.2.refout b/tests/MeshConvergence/Si8-ONCV-0.2.refout index 5d0b0803..58e5a100 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.2.refout +++ b/tests/MeshConvergence/Si8-ONCV-0.2.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:49:04 * +* Date: 01-Feb-2020 Start time: 22:49:47 * *************************************************************************** Input parameters *************************************************************************** CELL: 10.260000 10.260000 10.260000 FD_GRID: 51 51 51 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/MeshConvergence/Si8-ONCV-0.2.out +OUTPUT_FILE: MeshConvergence/Si8-ONCV-0.2.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.201176 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.2.out +Output printed to : MeshConvergence/Si8-ONCV-0.2.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 32 @@ -57,25 +57,25 @@ Estimated total memory usage : 467.57 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.8192514297E+00 1.456E-01 20.161 -2 -3.8486562469E+00 1.068E-01 6.487 -3 -3.8653620236E+00 3.160E-02 6.873 -4 -3.8669636085E+00 2.279E-02 6.791 -5 -3.8678849576E+00 9.749E-03 6.526 -6 -3.8680519781E+00 5.599E-03 6.483 -7 -3.8681175232E+00 2.120E-03 6.405 -8 -3.8681295237E+00 7.766E-04 6.389 -9 -3.8681318666E+00 4.118E-04 6.151 -10 -3.8681326601E+00 2.162E-04 6.082 -11 -3.8681329107E+00 8.678E-05 5.934 -12 -3.8681329792E+00 4.238E-05 6.151 -13 -3.8681329996E+00 2.227E-05 6.066 -14 -3.8681330023E+00 1.034E-05 5.700 -15 -3.8681330148E+00 9.149E-06 5.746 -16 -3.8681330061E+00 3.000E-06 6.167 -17 -3.8681330261E+00 1.725E-06 5.899 -18 -3.8681330123E+00 1.053E-06 5.962 -19 -3.8681330151E+00 6.393E-07 5.943 +1 -3.8192514297E+00 1.456E-01 26.632 +2 -3.8486562469E+00 1.068E-01 9.508 +3 -3.8653620236E+00 3.160E-02 9.788 +4 -3.8669636085E+00 2.279E-02 9.136 +5 -3.8678849576E+00 9.749E-03 9.118 +6 -3.8680519781E+00 5.599E-03 8.966 +7 -3.8681175232E+00 2.120E-03 9.039 +8 -3.8681295237E+00 7.766E-04 8.779 +9 -3.8681318666E+00 4.118E-04 8.720 +10 -3.8681326601E+00 2.162E-04 8.856 +11 -3.8681329107E+00 8.678E-05 8.514 +12 -3.8681329792E+00 4.238E-05 8.325 +13 -3.8681329996E+00 2.227E-05 8.321 +14 -3.8681330023E+00 1.034E-05 8.193 +15 -3.8681330148E+00 9.149E-06 8.026 +16 -3.8681330061E+00 3.000E-06 8.059 +17 -3.8681330261E+00 1.725E-06 7.937 +18 -3.8681330123E+00 1.053E-06 7.851 +19 -3.8681330151E+00 6.393E-07 7.774 Total number of SCF: 19 ==================================================================== Energy @@ -88,12 +88,12 @@ Self and correction energy : -1.0219444474E+02 (Ha) Entropy*kb*T : -2.6437270057E-03 (Ha) Fermi level : 2.0580745022E-01 (Ha) Average force : 2.6794132261E-01 (Ha/Bohr) -Maximum force : 6.0818067653E-01 (Ha/Bohr) -Time for force calculation : 1.860 (sec) +Maximum force : 6.0818067652E-01 (Ha/Bohr) +Time for force calculation : 2.193 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 142.548 sec +Total walltime : 195.952 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MeshConvergence/Si8-ONCV-0.2.refstatic b/tests/MeshConvergence/Si8-ONCV-0.2.refstatic index a5b1a193..49c87373 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.2.refstatic +++ b/tests/MeshConvergence/Si8-ONCV-0.2.refstatic @@ -16,6 +16,6 @@ Atomic forces (Ha/Bohr): 0.0312184684 -0.0599484149 0.0459723658 -0.2651293501 -0.1795324186 0.1474705488 0.2693599726 0.1910533964 -0.1683208563 - 0.4827526003 -0.2234221194 -0.2948155674 + 0.4827526003 -0.2234221194 -0.2948155673 -0.4288555466 0.2021751103 0.2356627082 -0.0357011658 0.0708600747 -0.0151632562 diff --git a/tests/MeshConvergence/Si8-ONCV-0.3.inpt b/tests/MeshConvergence/Si8-ONCV-0.3.inpt index cf6c135c..5229a441 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.3.inpt +++ b/tests/MeshConvergence/Si8-ONCV-0.3.inpt @@ -2,7 +2,7 @@ CELL: 10.26 10.26 10.26 FD_GRID: 34 34 34 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd SMEARING: 0.001 diff --git a/tests/MeshConvergence/Si8-ONCV-0.3.refout b/tests/MeshConvergence/Si8-ONCV-0.3.refout index d13945ab..6843a08a 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.3.refout +++ b/tests/MeshConvergence/Si8-ONCV-0.3.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:48:28 * +* Date: 01-Feb-2020 Start time: 22:49:09 * *************************************************************************** Input parameters *************************************************************************** CELL: 10.260000 10.260000 10.260000 FD_GRID: 34 34 34 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/MeshConvergence/Si8-ONCV-0.3.out +OUTPUT_FILE: MeshConvergence/Si8-ONCV-0.3.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.301765 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.3.out +Output printed to : MeshConvergence/Si8-ONCV-0.3.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 32 @@ -57,23 +57,23 @@ Estimated total memory usage : 138.54 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.8224641242E+00 1.506E-01 4.842 -2 -3.8494797901E+00 1.094E-01 1.496 -3 -3.8662200082E+00 2.544E-02 1.483 -4 -3.8674117212E+00 1.807E-02 1.312 -5 -3.8680183987E+00 6.415E-03 1.304 -6 -3.8681071737E+00 3.173E-03 1.296 -7 -3.8681258712E+00 1.698E-03 1.457 -8 -3.8681313730E+00 7.786E-04 1.400 -9 -3.8681324351E+00 3.727E-04 1.532 -10 -3.8681326963E+00 1.601E-04 1.299 -11 -3.8681327423E+00 6.371E-05 1.359 -12 -3.8681327507E+00 2.416E-05 1.544 -13 -3.8681327530E+00 1.211E-05 1.490 -14 -3.8681327559E+00 8.624E-06 1.330 -15 -3.8681327553E+00 2.886E-06 1.452 -16 -3.8681327739E+00 1.430E-06 1.365 -17 -3.8681327614E+00 8.294E-07 1.350 +1 -3.8224641242E+00 1.506E-01 5.192 +2 -3.8494797901E+00 1.094E-01 1.830 +3 -3.8662200082E+00 2.544E-02 1.832 +4 -3.8674117212E+00 1.807E-02 1.810 +5 -3.8680183987E+00 6.415E-03 1.803 +6 -3.8681071737E+00 3.173E-03 1.784 +7 -3.8681258712E+00 1.698E-03 1.773 +8 -3.8681313730E+00 7.786E-04 1.748 +9 -3.8681324351E+00 3.727E-04 1.726 +10 -3.8681326963E+00 1.601E-04 1.697 +11 -3.8681327423E+00 6.371E-05 1.644 +12 -3.8681327507E+00 2.416E-05 1.669 +13 -3.8681327530E+00 1.211E-05 1.642 +14 -3.8681327559E+00 8.624E-06 1.611 +15 -3.8681327553E+00 2.886E-06 1.605 +16 -3.8681327739E+00 1.430E-06 1.622 +17 -3.8681327614E+00 8.294E-07 1.577 Total number of SCF: 17 ==================================================================== Energy @@ -85,13 +85,13 @@ Exchange correlation energy : -9.6732754366E+00 (Ha) Self and correction energy : -1.0219375102E+02 (Ha) Entropy*kb*T : -2.6436873953E-03 (Ha) Fermi level : 2.0580813598E-01 (Ha) -Average force : 2.6793844619E-01 (Ha/Bohr) +Average force : 2.6793844618E-01 (Ha/Bohr) Maximum force : 6.0817030555E-01 (Ha/Bohr) -Time for force calculation : 0.666 (sec) +Time for force calculation : 0.843 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 30.396 sec +Total walltime : 36.789 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MeshConvergence/Si8-ONCV-0.3.refstatic b/tests/MeshConvergence/Si8-ONCV-0.3.refstatic index 594118aa..ddba27fa 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.3.refstatic +++ b/tests/MeshConvergence/Si8-ONCV-0.3.refstatic @@ -15,7 +15,7 @@ Atomic forces (Ha/Bohr): -0.0551371571 -0.0391187730 0.0466324071 0.0312198614 -0.0599464076 0.0459736413 -0.2651292125 -0.1795317678 0.1474711712 - 0.2693610027 0.1910497580 -0.1683192928 - 0.4827445818 -0.2234158953 -0.2948120198 + 0.2693610027 0.1910497580 -0.1683192927 + 0.4827445818 -0.2234158953 -0.2948120199 -0.4288513527 0.2021692615 0.2356607544 -0.0357030116 0.0708586863 -0.0151644076 diff --git a/tests/MeshConvergence/Si8-ONCV-0.4.inpt b/tests/MeshConvergence/Si8-ONCV-0.4.inpt index 4e484fcd..fd235966 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.4.inpt +++ b/tests/MeshConvergence/Si8-ONCV-0.4.inpt @@ -2,7 +2,7 @@ CELL: 10.26 10.26 10.26 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd SMEARING: 0.001 diff --git a/tests/MeshConvergence/Si8-ONCV-0.4.refout b/tests/MeshConvergence/Si8-ONCV-0.4.refout index eae05fa8..a0962826 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.4.refout +++ b/tests/MeshConvergence/Si8-ONCV-0.4.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:48:11 * +* Date: 01-Feb-2020 Start time: 22:48:56 * *************************************************************************** Input parameters *************************************************************************** CELL: 10.260000 10.260000 10.260000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/MeshConvergence/Si8-ONCV-0.4.out +OUTPUT_FILE: MeshConvergence/Si8-ONCV-0.4.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.394615 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.4.out +Output printed to : MeshConvergence/Si8-ONCV-0.4.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 32 @@ -57,23 +57,23 @@ Estimated total memory usage : 61.95 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.8303694213E+00 1.328E-01 1.803 -2 -3.8571679918E+00 8.244E-02 0.525 -3 -3.8661900104E+00 3.169E-02 0.594 -4 -3.8675075730E+00 1.689E-02 0.590 -5 -3.8680006100E+00 6.856E-03 0.598 -6 -3.8680840104E+00 3.431E-03 0.593 -7 -3.8681013023E+00 1.681E-03 0.588 -8 -3.8681053230E+00 5.686E-04 0.578 -9 -3.8681058277E+00 2.559E-04 0.565 -10 -3.8681059112E+00 1.323E-04 0.553 -11 -3.8681059347E+00 4.759E-05 0.540 -12 -3.8681059386E+00 1.831E-05 0.488 -13 -3.8681059270E+00 9.283E-06 0.543 -14 -3.8681059341E+00 3.986E-06 0.537 -15 -3.8681059458E+00 2.095E-06 0.535 -16 -3.8681059379E+00 1.176E-06 0.533 -17 -3.8681059417E+00 6.188E-07 0.520 +1 -3.8303694213E+00 1.328E-01 1.922 +2 -3.8571679918E+00 8.244E-02 0.606 +3 -3.8661900104E+00 3.169E-02 0.578 +4 -3.8675075730E+00 1.689E-02 0.583 +5 -3.8680006100E+00 6.856E-03 0.581 +6 -3.8680840104E+00 3.431E-03 0.576 +7 -3.8681013023E+00 1.681E-03 0.567 +8 -3.8681053230E+00 5.686E-04 0.568 +9 -3.8681058277E+00 2.559E-04 0.552 +10 -3.8681059112E+00 1.323E-04 0.547 +11 -3.8681059347E+00 4.759E-05 0.537 +12 -3.8681059386E+00 1.831E-05 0.532 +13 -3.8681059270E+00 9.283E-06 0.531 +14 -3.8681059341E+00 3.986E-06 0.518 +15 -3.8681059458E+00 2.095E-06 0.531 +16 -3.8681059379E+00 1.176E-06 0.528 +17 -3.8681059417E+00 6.188E-07 0.507 Total number of SCF: 17 ==================================================================== Energy @@ -83,15 +83,15 @@ Total free energy : -3.0944847534E+01 (Ha) Band structure energy : 8.6396203731E-01 (Ha) Exchange correlation energy : -9.6732586305E+00 (Ha) Self and correction energy : -1.0218714847E+02 (Ha) -Entropy*kb*T : -2.6435170261E-03 (Ha) +Entropy*kb*T : -2.6435170262E-03 (Ha) Fermi level : 2.0581300477E-01 (Ha) Average force : 2.6790757905E-01 (Ha/Bohr) Maximum force : 6.0809174748E-01 (Ha/Bohr) -Time for force calculation : 0.343 (sec) +Time for force calculation : 0.397 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 12.079 sec +Total walltime : 12.723 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MeshConvergence/Si8-ONCV-0.4.refstatic b/tests/MeshConvergence/Si8-ONCV-0.4.refstatic index f4038ddb..72ccce17 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.4.refstatic +++ b/tests/MeshConvergence/Si8-ONCV-0.4.refstatic @@ -13,7 +13,7 @@ Cartesian coordinates of atoms (Bohr): Atomic forces (Ha/Bohr): 0.0014930595 0.0379446144 0.0025600086 -0.0551395614 -0.0391098565 0.0466258325 - 0.0312158273 -0.0599354225 0.0459659489 + 0.0312158273 -0.0599354225 0.0459659488 -0.2650974123 -0.1795303733 0.1474559716 0.2693243698 0.1910488429 -0.1683215127 0.4826827313 -0.2233977294 -0.2947650059 diff --git a/tests/MeshConvergence/Si8-ONCV-0.5.inpt b/tests/MeshConvergence/Si8-ONCV-0.5.inpt index c7dc3c6c..ff0eb555 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.5.inpt +++ b/tests/MeshConvergence/Si8-ONCV-0.5.inpt @@ -2,7 +2,7 @@ CELL: 10.26 10.26 10.26 FD_GRID: 20 20 20 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd SMEARING: 0.001 diff --git a/tests/MeshConvergence/Si8-ONCV-0.5.refout b/tests/MeshConvergence/Si8-ONCV-0.5.refout index ac820a9f..33fc532f 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.5.refout +++ b/tests/MeshConvergence/Si8-ONCV-0.5.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:48:02 * +* Date: 01-Feb-2020 Start time: 22:48:50 * *************************************************************************** Input parameters *************************************************************************** CELL: 10.260000 10.260000 10.260000 FD_GRID: 20 20 20 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/MeshConvergence/Si8-ONCV-0.5.out +OUTPUT_FILE: MeshConvergence/Si8-ONCV-0.5.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.513000 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.5.out +Output printed to : MeshConvergence/Si8-ONCV-0.5.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 32 @@ -57,23 +57,23 @@ Estimated total memory usage : 28.20 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.8367564551E+00 1.308E-01 0.901 -2 -3.8610221768E+00 6.619E-02 0.244 -3 -3.8662674503E+00 3.171E-02 0.251 -4 -3.8678346905E+00 1.325E-02 0.248 -5 -3.8681113772E+00 4.105E-03 0.248 -6 -3.8681407048E+00 2.577E-03 0.242 -7 -3.8681497144E+00 1.018E-03 0.247 -8 -3.8681511884E+00 5.466E-04 0.248 -9 -3.8681515935E+00 2.024E-04 0.216 -10 -3.8681516499E+00 7.417E-05 0.208 -11 -3.8681516535E+00 5.688E-05 0.204 -12 -3.8681516589E+00 1.915E-05 0.214 -13 -3.8681516596E+00 8.770E-06 0.239 -14 -3.8681516625E+00 4.553E-06 0.237 -15 -3.8681516579E+00 1.954E-06 0.233 -16 -3.8681516657E+00 1.398E-06 0.220 -17 -3.8681516580E+00 4.666E-07 0.231 +1 -3.8367564551E+00 1.308E-01 1.137 +2 -3.8610221768E+00 6.619E-02 0.216 +3 -3.8662674503E+00 3.171E-02 0.221 +4 -3.8678346905E+00 1.325E-02 0.220 +5 -3.8681113772E+00 4.105E-03 0.217 +6 -3.8681407048E+00 2.577E-03 0.215 +7 -3.8681497144E+00 1.018E-03 0.215 +8 -3.8681511884E+00 5.466E-04 0.215 +9 -3.8681515935E+00 2.024E-04 0.215 +10 -3.8681516499E+00 7.417E-05 0.214 +11 -3.8681516535E+00 5.688E-05 0.205 +12 -3.8681516589E+00 1.915E-05 0.207 +13 -3.8681516596E+00 8.770E-06 0.207 +14 -3.8681516625E+00 4.553E-06 0.207 +15 -3.8681516579E+00 1.954E-06 0.203 +16 -3.8681516657E+00 1.398E-06 0.202 +17 -3.8681516580E+00 4.666E-07 0.202 Total number of SCF: 17 ==================================================================== Energy @@ -87,11 +87,11 @@ Entropy*kb*T : -2.6442475599E-03 (Ha) Fermi level : 2.0580775991E-01 (Ha) Average force : 2.6756769432E-01 (Ha/Bohr) Maximum force : 6.0742915366E-01 (Ha/Bohr) -Time for force calculation : 0.294 (sec) +Time for force calculation : 0.402 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.555 sec +Total walltime : 5.941 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MeshConvergence/Si8-ONCV-0.6.inpt b/tests/MeshConvergence/Si8-ONCV-0.6.inpt index 6089c1b3..ab76a296 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.6.inpt +++ b/tests/MeshConvergence/Si8-ONCV-0.6.inpt @@ -2,7 +2,7 @@ CELL: 10.26 10.26 10.26 FD_GRID: 17 17 17 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd SMEARING: 0.001 diff --git a/tests/MeshConvergence/Si8-ONCV-0.6.refout b/tests/MeshConvergence/Si8-ONCV-0.6.refout index 93f51dee..90698b99 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.6.refout +++ b/tests/MeshConvergence/Si8-ONCV-0.6.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:47:55 * +* Date: 01-Feb-2020 Start time: 22:48:44 * *************************************************************************** Input parameters *************************************************************************** CELL: 10.260000 10.260000 10.260000 FD_GRID: 17 17 17 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/MeshConvergence/Si8-ONCV-0.6.out +OUTPUT_FILE: MeshConvergence/Si8-ONCV-0.6.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.603529 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.6.out +Output printed to : MeshConvergence/Si8-ONCV-0.6.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 32 @@ -57,23 +57,23 @@ Estimated total memory usage : 17.32 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.8332281265E+00 1.415E-01 0.641 -2 -3.8568193722E+00 8.628E-02 0.170 -3 -3.8659571040E+00 3.262E-02 0.167 -4 -3.8675393910E+00 1.384E-02 0.167 -5 -3.8678615645E+00 5.182E-03 0.171 -6 -3.8678965794E+00 3.749E-03 0.168 -7 -3.8679172770E+00 1.386E-03 0.165 -8 -3.8679200679E+00 4.933E-04 0.166 -9 -3.8679203809E+00 2.231E-04 0.167 -10 -3.8679204427E+00 1.077E-04 0.164 -11 -3.8679204591E+00 4.276E-05 0.165 -12 -3.8679204543E+00 2.740E-05 0.164 -13 -3.8679204468E+00 9.111E-06 0.162 -14 -3.8679204576E+00 4.337E-06 0.160 -15 -3.8679204591E+00 1.705E-06 0.161 -16 -3.8679204618E+00 1.046E-06 0.164 -17 -3.8679204601E+00 4.821E-07 0.163 +1 -3.8332281265E+00 1.415E-01 1.497 +2 -3.8568193722E+00 8.628E-02 0.428 +3 -3.8659571040E+00 3.262E-02 0.252 +4 -3.8675393910E+00 1.384E-02 0.141 +5 -3.8678615645E+00 5.182E-03 0.425 +6 -3.8678965794E+00 3.749E-03 0.289 +7 -3.8679172770E+00 1.386E-03 0.286 +8 -3.8679200679E+00 4.933E-04 0.305 +9 -3.8679203809E+00 2.231E-04 0.272 +10 -3.8679204427E+00 1.077E-04 0.154 +11 -3.8679204591E+00 4.276E-05 0.136 +12 -3.8679204543E+00 2.740E-05 0.135 +13 -3.8679204468E+00 9.111E-06 0.133 +14 -3.8679204576E+00 4.337E-06 0.163 +15 -3.8679204591E+00 1.705E-06 0.132 +16 -3.8679204618E+00 1.046E-06 0.135 +17 -3.8679204601E+00 4.821E-07 0.132 Total number of SCF: 17 ==================================================================== Energy @@ -87,11 +87,11 @@ Entropy*kb*T : -2.6487646354E-03 (Ha) Fermi level : 2.0578640206E-01 (Ha) Average force : 2.6647205375E-01 (Ha/Bohr) Maximum force : 6.0544746801E-01 (Ha/Bohr) -Time for force calculation : 0.259 (sec) +Time for force calculation : 0.390 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.135 sec +Total walltime : 6.228 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MeshConvergence/Si8-ONCV-0.7.inpt b/tests/MeshConvergence/Si8-ONCV-0.7.inpt index 797a8230..6ebffbcb 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.7.inpt +++ b/tests/MeshConvergence/Si8-ONCV-0.7.inpt @@ -2,7 +2,7 @@ CELL: 10.26 10.26 10.26 FD_GRID: 15 15 15 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd SMEARING: 0.001 diff --git a/tests/MeshConvergence/Si8-ONCV-0.7.refout b/tests/MeshConvergence/Si8-ONCV-0.7.refout index ab2e4afd..c47c2d09 100644 --- a/tests/MeshConvergence/Si8-ONCV-0.7.refout +++ b/tests/MeshConvergence/Si8-ONCV-0.7.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:47:45 * +* Date: 01-Feb-2020 Start time: 22:48:40 * *************************************************************************** Input parameters *************************************************************************** CELL: 10.260000 10.260000 10.260000 FD_GRID: 15 15 15 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/MeshConvergence/Si8-ONCV-0.7.out +OUTPUT_FILE: MeshConvergence/Si8-ONCV-0.7.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.684000 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.7.out +Output printed to : MeshConvergence/Si8-ONCV-0.7.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 32 @@ -57,22 +57,22 @@ Estimated total memory usage : 11.90 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.8340888468E+00 1.412E-01 0.644 -2 -3.8580438575E+00 8.404E-02 0.147 -3 -3.8668601534E+00 3.271E-02 0.139 -4 -3.8684669618E+00 1.379E-02 0.107 -5 -3.8687931710E+00 5.682E-03 0.108 -6 -3.8688344160E+00 4.069E-03 0.109 -7 -3.8688604567E+00 1.178E-03 0.096 -8 -3.8688624794E+00 4.485E-04 0.100 -9 -3.8688627512E+00 2.404E-04 0.089 -10 -3.8688628200E+00 9.266E-05 0.096 -11 -3.8688628303E+00 4.284E-05 0.096 -12 -3.8688628341E+00 1.315E-05 0.095 -13 -3.8688628335E+00 7.122E-06 0.095 -14 -3.8688628348E+00 3.164E-06 0.097 -15 -3.8688628350E+00 1.160E-06 0.094 -16 -3.8688628288E+00 5.484E-07 0.121 +1 -3.8340888468E+00 1.412E-01 0.882 +2 -3.8580438575E+00 8.404E-02 0.169 +3 -3.8668601534E+00 3.271E-02 0.096 +4 -3.8684669618E+00 1.379E-02 0.098 +5 -3.8687931710E+00 5.682E-03 0.094 +6 -3.8688344160E+00 4.069E-03 0.093 +7 -3.8688604567E+00 1.178E-03 0.092 +8 -3.8688624794E+00 4.485E-04 0.091 +9 -3.8688627512E+00 2.404E-04 0.090 +10 -3.8688628200E+00 9.266E-05 0.092 +11 -3.8688628303E+00 4.284E-05 0.091 +12 -3.8688628341E+00 1.315E-05 0.091 +13 -3.8688628335E+00 7.122E-06 0.089 +14 -3.8688628348E+00 3.164E-06 0.089 +15 -3.8688628350E+00 1.160E-06 0.089 +16 -3.8688628288E+00 5.484E-07 0.088 Total number of SCF: 16 ==================================================================== Energy @@ -86,11 +86,11 @@ Entropy*kb*T : -2.6474893411E-03 (Ha) Fermi level : 2.0567853061E-01 (Ha) Average force : 2.6333501335E-01 (Ha/Bohr) Maximum force : 5.9038362155E-01 (Ha/Bohr) -Time for force calculation : 0.343 (sec) +Time for force calculation : 0.545 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.521 sec +Total walltime : 3.876 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Nonorthogonal/Al/Al.inpt b/tests/Nonorthogonal/Al/Al.inpt index cd39245b..114ad761 100644 --- a/tests/Nonorthogonal/Al/Al.inpt +++ b/tests/Nonorthogonal/Al/Al.inpt @@ -6,7 +6,7 @@ LATVEC: CELL: 22.06 5.515 5.515 FD_GRID: 30 10 10 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PW TOL_SCF: 1e-6 TOL_POISSON: 1e-8 diff --git a/tests/Nonorthogonal/Al/Al.refout b/tests/Nonorthogonal/Al/Al.refout index 6a64b7fe..0037cc81 100644 --- a/tests/Nonorthogonal/Al/Al.refout +++ b/tests/Nonorthogonal/Al/Al.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 17:58:06 * +* Date: 01-Feb-2020 Start time: 23:52:56 * *************************************************************************** Input parameters *************************************************************************** @@ -13,7 +13,7 @@ LATVEC: 0.500000000000000 0.000000000000000 0.500000000000000 FD_GRID: 30 10 10 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -65,31 +65,31 @@ Estimated total memory usage : 9.75 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.2525621745E+00 1.313E-01 0.419 -2 -2.2526375656E+00 9.713E-02 0.150 -3 -2.2523843728E+00 5.167E-02 0.146 -4 -2.2522813635E+00 7.049E-03 0.147 -5 -2.2522833871E+00 5.295E-03 0.141 -6 -2.2522846359E+00 4.097E-03 0.142 -7 -2.2522864851E+00 2.667E-03 0.144 -8 -2.2522874788E+00 4.042E-03 0.146 -9 -2.2522881998E+00 3.701E-03 0.144 -10 -2.2522861219E+00 2.620E-03 0.145 -11 -2.2522857954E+00 2.790E-03 0.139 -12 -2.2522859415E+00 2.415E-03 0.139 -13 -2.2522857804E+00 1.510E-03 0.140 -14 -2.2522858650E+00 1.171E-03 0.140 -15 -2.2522858088E+00 1.048E-03 0.134 -16 -2.2522857141E+00 3.916E-04 0.138 -17 -2.2522857036E+00 2.830E-04 0.138 -18 -2.2522856938E+00 1.247E-04 0.146 -19 -2.2522856940E+00 8.754E-05 0.138 -20 -2.2522856947E+00 1.497E-05 0.138 -21 -2.2522856946E+00 1.022E-05 0.137 -22 -2.2522856945E+00 7.177E-06 0.134 -23 -2.2522856945E+00 1.390E-06 0.135 -24 -2.2522856945E+00 1.011E-06 0.123 -25 -2.2522856944E+00 6.908E-07 0.122 +1 -2.2525621745E+00 1.313E-01 0.794 +2 -2.2526375656E+00 9.713E-02 0.594 +3 -2.2523843728E+00 5.167E-02 0.285 +4 -2.2522813635E+00 7.049E-03 0.220 +5 -2.2522833871E+00 5.295E-03 0.192 +6 -2.2522846359E+00 4.097E-03 0.269 +7 -2.2522864851E+00 2.667E-03 0.200 +8 -2.2522874788E+00 4.042E-03 0.201 +9 -2.2522881998E+00 3.701E-03 0.199 +10 -2.2522861219E+00 2.620E-03 0.200 +11 -2.2522857954E+00 2.790E-03 0.191 +12 -2.2522859415E+00 2.415E-03 0.189 +13 -2.2522857804E+00 1.510E-03 0.192 +14 -2.2522858650E+00 1.171E-03 0.189 +15 -2.2522858088E+00 1.048E-03 0.179 +16 -2.2522857141E+00 3.916E-04 0.185 +17 -2.2522857036E+00 2.830E-04 0.192 +18 -2.2522856938E+00 1.247E-04 0.243 +19 -2.2522856940E+00 8.754E-05 0.188 +20 -2.2522856947E+00 1.497E-05 0.179 +21 -2.2522856946E+00 1.022E-05 0.179 +22 -2.2522856945E+00 7.177E-06 0.184 +23 -2.2522856945E+00 1.390E-06 0.189 +24 -2.2522856945E+00 1.011E-06 0.162 +25 -2.2522856944E+00 6.908E-07 0.160 Total number of SCF: 25 ==================================================================== Energy @@ -101,13 +101,13 @@ Exchange correlation energy : -3.1401317268E+00 (Ha) Self and correction energy : -1.3114004187E+01 (Ha) Entropy*kb*T : -2.7184355151E-03 (Ha) Fermi level : 1.7520737600E-01 (Ha) -Average force : 4.1920332548E-07 (Ha/Bohr) -Maximum force : 5.4742265328E-07 (Ha/Bohr) -Time for force calculation : 0.307 (sec) +Average force : 4.1920349675E-07 (Ha/Bohr) +Maximum force : 5.4741313750E-07 (Ha/Bohr) +Time for force calculation : 0.502 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.043 sec +Total walltime : 8.171 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Nonorthogonal/Si/Si.inpt b/tests/Nonorthogonal/Si/Si.inpt index 8efbc9b1..5edba983 100644 --- a/tests/Nonorthogonal/Si/Si.inpt +++ b/tests/Nonorthogonal/Si/Si.inpt @@ -7,7 +7,7 @@ CELL: 10.2 10.2 10.2 FD_GRID: 20 20 20 KPOINT_GRID: 2 2 2 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PW TOL_SCF: 1e-6 TOL_POISSON: 1e-8 diff --git a/tests/Nonorthogonal/Si/Si.out b/tests/Nonorthogonal/Si/Si.out new file mode 100644 index 00000000..336644c0 --- /dev/null +++ b/tests/Nonorthogonal/Si/Si.out @@ -0,0 +1,106 @@ +*************************************************************************** +* M-SPARC v1.0.0 (Feb 03, 2020) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 01-Feb-2020 Start time: 23:53:05 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.200000 10.200000 10.200000 +LATVEC: +0.500000000000000 0.500000000000000 0.000000000000000 +0.000000000000000 0.500000000000000 0.500000000000000 +0.500000000000000 0.000000000000000 0.500000000000000 +FD_GRID: 20 20 20 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.000999993 +CHEB_DEGREE: 17 +NSTATES: 25 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +TOL_SCF: 1.00E-06 +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 0 +REFERENCE_CUTOFF: 0.50 +RHO_TRIGGER: 4 +FIX_RAND: 0 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +OUTPUT_FILE: Nonorthogonal/Si/Si.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.510000 (Bohr) +Number of symmetry adapted k-points: 4 +Output printed to : Nonorthogonal/Si/Si.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si_old.psp +lloc : 4 +Pseudocharge radii of atom type 1 : 9.69 9.69 9.69 +Number of atoms of type 1 : 8 +Estimated total memory usage : 71.17 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.8230799833E+00 1.478E-01 25.095 +2 -3.8477254460E+00 5.432E-02 7.324 +3 -3.8514445937E+00 1.685E-02 7.239 +4 -3.8519526052E+00 3.715E-03 7.269 +5 -3.8519755737E+00 1.994E-03 7.184 +6 -3.8519831056E+00 1.655E-03 7.259 +7 -3.8519829754E+00 1.536E-03 7.135 +8 -3.8519753225E+00 2.552E-03 7.195 +9 -3.8519683611E+00 3.325E-03 7.176 +10 -3.8519873404E+00 3.287E-04 7.143 +11 -3.8519874893E+00 4.185E-05 7.097 +12 -3.8519874894E+00 3.297E-05 7.464 +13 -3.8519874913E+00 3.810E-06 7.102 +14 -3.8519874804E+00 7.280E-06 6.975 +15 -3.8519874988E+00 3.167E-06 6.991 +16 -3.8519874866E+00 3.404E-07 6.838 +Total number of SCF: 16 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.8519874866E+00 (Ha/atom) +Total free energy : -3.0815899893E+01 (Ha) +Band structure energy : 3.8212168927E+00 (Ha) +Exchange correlation energy : -1.0622388960E+01 (Ha) +Self and correction energy : -1.0227200710E+02 (Ha) +Entropy*kb*T : -1.4839235247E-03 (Ha) +Fermi level : 4.0726126009E-01 (Ha) +Average force : 2.8310905449E-01 (Ha/Bohr) +Maximum force : 2.8310936389E-01 (Ha/Bohr) +Time for force calculation : 1.706 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 143.896 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Nonorthogonal/Si/Si.refout b/tests/Nonorthogonal/Si/Si.refout index 2aa49468..c060972d 100644 --- a/tests/Nonorthogonal/Si/Si.refout +++ b/tests/Nonorthogonal/Si/Si.refout @@ -13,7 +13,7 @@ LATVEC: 0.500000000000000 0.000000000000000 0.500000000000000 FD_GRID: 20 20 20 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 2 2 2 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/Nonorthogonal/Si/Si.static b/tests/Nonorthogonal/Si/Si.static new file mode 100644 index 00000000..57b82cf1 --- /dev/null +++ b/tests/Nonorthogonal/Si/Si.static @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.5000000000 0.5000000000 0.0000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.2500000000 0.2500000000 0.2500000000 + 0.7500000000 0.7500000000 0.2500000000 + 0.7500000000 0.2500000000 0.7500000000 + 0.2500000000 0.7500000000 0.7500000000 +Atomic forces (Ha/Bohr): + 0.1634526826 0.1634532218 0.1634533934 + 0.1634531145 0.1634532215 0.1634528212 + 0.1634530867 0.1634533955 0.1634533201 + 0.1634530384 0.1634526518 0.1634531184 + -0.1634534116 -0.1634531235 -0.1634530188 + -0.1634528105 -0.1634531573 -0.1634535025 + -0.1634528834 -0.1634527059 -0.1634529827 + -0.1634528167 -0.1634535039 -0.1634531491 diff --git a/tests/Relax/Si/Si.geopt b/tests/Relax/Si/Si.geopt deleted file mode 100644 index f140e845..00000000 --- a/tests/Relax/Si/Si.geopt +++ /dev/null @@ -1,42 +0,0 @@ -:RELAXSTEP: 1 -:R: - 0.2549827053 5.3546368112 5.0996541059 - 2.5498270530 2.5498270530 2.5498270530 -:F: - -0.0779042154 -0.0779042909 -0.0144800661 - 0.0779042154 0.0779042909 0.0144800661 -:RELAXSTEP: 2 -:R: - 5.3521581289 5.3521581265 10.1988474989 - 2.5523057352 2.5523057376 2.5502877659 -:F: - -0.0763057353 -0.0763057303 -0.0136277970 - 0.0763057353 0.0763057303 0.0136277970 -:RELAXSTEP: 3 -:R: - 5.2948171499 5.2948171513 10.1886067061 - 2.6096467143 2.6096467129 2.5605285587 -:F: - -0.0403986017 -0.0403986021 0.0024856559 - 0.0403986017 0.0403986021 -0.0024856559 -:RELAXSTEP: 4 -:R: - 5.2297419102 5.2297419109 10.1926899278 - 2.6747219540 2.6747219533 2.5564453370 -:F: - -0.0015565416 -0.0015565349 0.0039855168 - 0.0015565416 0.0015565349 -0.0039855168 -:RELAXSTEP: 5 -:R: - 5.2268576400 5.2268576465 10.1961594754 - 2.6776062242 2.6776062177 2.5529757894 -:F: - 0.0001718481 0.0001718369 0.0018935631 - -0.0001718481 -0.0001718369 -0.0018935631 -:RELAXSTEP: 6 -:R: - 5.2267158418 5.2267158369 10.1985918168 - 2.6777480223 2.6777480273 2.5505434480 -:F: - 0.0002574009 0.0002573961 0.0004237404 - -0.0002574009 -0.0002573961 -0.0004237404 diff --git a/tests/Relax/Si/Si.inpt b/tests/Relax/Si/Si.inpt index d6502e6e..2f043c2a 100644 --- a/tests/Relax/Si/Si.inpt +++ b/tests/Relax/Si/Si.inpt @@ -6,7 +6,7 @@ LATVEC: CELL: 7.212 7.212 7.212 FD_GRID: 20 20 20 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: GGA_PBE TOL_SCF: 1e-6 TOL_POISSON: 1e-8 diff --git a/tests/Relax/Si/Si.refgeopt b/tests/Relax/Si/Si.refgeopt index 3a5b42dc..de984626 100644 --- a/tests/Relax/Si/Si.refgeopt +++ b/tests/Relax/Si/Si.refgeopt @@ -1,42 +1,42 @@ :RELAXSTEP: 1 :R: - 2.5498270530E-01 2.5498270530E-01 0.0000000000E+00 + 2.5498270530E-01 5.3546368112E+00 5.0996541059E+00 2.5498270530E+00 2.5498270530E+00 2.5498270530E+00 :F: - -7.7904262858E-02 -7.7904254485E-02 -1.4480171253E-02 - 7.7904262858E-02 7.7904254485E-02 1.4480171253E-02 + -7.7904262859E-02 -7.7904254485E-02 -1.4480171252E-02 + 7.7904262859E-02 7.7904254485E-02 1.4480171252E-02 :RELAXSTEP: 2 :R: 5.3521581279E+00 5.3521581282E+00 1.0198847496E+01 2.5523057363E+00 2.5523057360E+00 2.5502877692E+00 :F: - -7.6306583486E-02 -7.6306582382E-02 -1.3628191671E-02 - 7.6306583486E-02 7.6306582382E-02 1.3628191671E-02 + -7.6306583482E-02 -7.6306582387E-02 -1.3628191666E-02 + 7.6306583482E-02 7.6306582387E-02 1.3628191666E-02 :RELAXSTEP: 3 :R: 5.2947867222E+00 5.2947867233E+00 1.0188601086E+01 2.6096771419E+00 2.6096771408E+00 2.5605341788E+00 :F: - -4.0379999862E-02 -4.0379998691E-02 2.4925726486E-03 - 4.0379999862E-02 4.0379998691E-02 -2.4925726486E-03 + -4.0379999857E-02 -4.0379998683E-02 2.4925726503E-03 + 4.0379999857E-02 4.0379998683E-02 -2.4925726503E-03 :RELAXSTEP: 4 :R: 5.2297423169E+00 5.2297423199E+00 1.0192687231E+01 2.6747215472E+00 2.6747215443E+00 2.5564480335E+00 :F: - -1.5568052451E-03 -1.5568067063E-03 3.9869192898E-03 - 1.5568052451E-03 1.5568067063E-03 -3.9869192898E-03 + -1.5568052457E-03 -1.5568067088E-03 3.9869192900E-03 + 1.5568052457E-03 1.5568067088E-03 -3.9869192900E-03 :RELAXSTEP: 5 :R: 5.2268574332E+00 5.2268574350E+00 1.0196158098E+01 2.6776064310E+00 2.6776064292E+00 2.5529771669E+00 :F: - 1.7124966457E-04 1.7124362097E-04 1.8953673358E-03 - -1.7124966457E-04 -1.7124362097E-04 -1.8953673358E-03 + 1.7124966449E-04 1.7124362401E-04 1.8953673343E-03 + -1.7124966449E-04 -1.7124362401E-04 -1.8953673343E-03 :RELAXSTEP: 6 :R: 5.2267141126E+00 5.2267141075E+00 1.0198594170E+01 2.6777497516E+00 2.6777497566E+00 2.5505410951E+00 :F: - 2.5841385597E-04 2.5841583116E-04 4.2291172816E-04 - -2.5841385597E-04 -2.5841583116E-04 -4.2291172816E-04 + 2.5841385254E-04 2.5841583217E-04 4.2291173335E-04 + -2.5841385254E-04 -2.5841583217E-04 -4.2291173335E-04 diff --git a/tests/Relax/Si/Si.refout b/tests/Relax/Si/Si.refout index 8244ace5..d76b066c 100644 --- a/tests/Relax/Si/Si.refout +++ b/tests/Relax/Si/Si.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 18:00:28 * +* Date: 01-Feb-2020 Start time: 23:55:29 * *************************************************************************** Input parameters *************************************************************************** @@ -13,7 +13,7 @@ LATVEC: 0.500000000000000 0.000000000000000 0.500000000000000 FD_GRID: 20 20 20 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -75,50 +75,50 @@ Estimated total memory usage : 25.02 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.5773414079E+00 9.287E-02 1.017 -2 -3.6253785464E+00 5.904E-02 0.427 -3 -3.6409356007E+00 4.837E-02 0.429 -4 -3.6439796449E+00 3.693E-02 0.426 -5 -3.6459349742E+00 1.436E-02 0.399 -6 -3.6461208865E+00 9.494E-03 0.396 -7 -3.6463019743E+00 4.386E-03 0.383 -8 -3.6463184427E+00 1.577E-03 0.386 -9 -3.6463193425E+00 1.069E-03 0.386 -10 -3.6463224264E+00 3.269E-04 0.398 -11 -3.6463224388E+00 1.796E-04 0.387 -12 -3.6463225451E+00 6.608E-05 0.363 -13 -3.6463225509E+00 1.862E-05 0.344 -14 -3.6463225457E+00 9.495E-06 0.341 -15 -3.6463225459E+00 3.940E-06 0.344 -16 -3.6463225374E+00 1.162E-06 0.344 -17 -3.6463225453E+00 6.274E-07 0.310 +1 -3.5773414079E+00 9.287E-02 1.389 +2 -3.6253785464E+00 5.904E-02 0.586 +3 -3.6409356007E+00 4.837E-02 0.568 +4 -3.6439796449E+00 3.693E-02 0.580 +5 -3.6459349742E+00 1.436E-02 0.515 +6 -3.6461208865E+00 9.494E-03 0.521 +7 -3.6463019743E+00 4.386E-03 0.482 +8 -3.6463184427E+00 1.577E-03 0.489 +9 -3.6463193425E+00 1.069E-03 0.481 +10 -3.6463224264E+00 3.269E-04 0.483 +11 -3.6463224388E+00 1.796E-04 0.480 +12 -3.6463225451E+00 6.608E-05 0.438 +13 -3.6463225509E+00 1.862E-05 0.400 +14 -3.6463225457E+00 9.495E-06 0.401 +15 -3.6463225459E+00 3.940E-06 0.399 +16 -3.6463225374E+00 1.162E-06 0.400 +17 -3.6463225453E+00 6.274E-07 0.345 Total number of SCF: 17 ==================================================================== Energy ==================================================================== Free energy per atom : -3.6463225453E+00 (Ha/atom) -Total free energy : -7.2926450905E+00 (Ha) +Total free energy : -7.2926450906E+00 (Ha) Band structure energy : 1.1488738467E+00 (Ha) Exchange correlation energy : -2.5641215797E+00 (Ha) Self and correction energy : -2.5550989613E+01 (Ha) -Entropy*kb*T : -2.3862682699E-07 (Ha) +Entropy*kb*T : -2.3862682698E-07 (Ha) Fermi level : 3.0731242685E-01 (Ha) Average force : 1.1112075593E-01 (Ha/Bohr) Maximum force : 1.1112075593E-01 (Ha/Bohr) -Time for force calculation : 0.660 (sec) -Relax time : 8.952 (sec) +Time for force calculation : 0.832 (sec) +Relax time : 12.180 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6467091090E+00 6.764E-04 0.440 -2 -3.6467098054E+00 3.600E-04 0.440 -3 -3.6467099018E+00 1.111E-04 0.347 -4 -3.6467099091E+00 4.660E-05 0.355 -5 -3.6467099192E+00 7.833E-06 0.346 -6 -3.6467099152E+00 3.216E-06 0.343 -7 -3.6467099179E+00 1.524E-06 0.329 -8 -3.6467099157E+00 7.151E-07 0.299 +1 -3.6467091090E+00 6.764E-04 0.516 +2 -3.6467098054E+00 3.600E-04 0.516 +3 -3.6467099018E+00 1.111E-04 0.415 +4 -3.6467099091E+00 4.660E-05 0.858 +5 -3.6467099192E+00 7.833E-06 0.573 +6 -3.6467099152E+00 3.216E-06 0.399 +7 -3.6467099179E+00 1.524E-06 0.373 +8 -3.6467099157E+00 7.151E-07 0.319 Total number of SCF: 8 ==================================================================== Energy @@ -128,27 +128,27 @@ Total free energy : -7.2934198315E+00 (Ha) Band structure energy : 1.1488113755E+00 (Ha) Exchange correlation energy : -2.5641452204E+00 (Ha) Self and correction energy : -2.5551003496E+01 (Ha) -Entropy*kb*T : -1.3809071900E-07 (Ha) +Entropy*kb*T : -1.3809071904E-07 (Ha) Fermi level : 3.0719303547E-01 (Ha) Average force : 1.0877093732E-01 (Ha/Bohr) Maximum force : 1.0877093732E-01 (Ha/Bohr) -Time for force calculation : 0.697 (sec) -Relax time : 4.369 (sec) +Time for force calculation : 0.741 (sec) +Relax time : 6.167 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6530134200E+00 1.456E-02 0.424 -2 -3.6533844309E+00 7.359E-03 0.425 -3 -3.6534277718E+00 2.233E-03 0.336 -4 -3.6534300582E+00 1.110E-03 0.418 -5 -3.6534315887E+00 1.776E-04 0.343 -6 -3.6534316502E+00 5.722E-05 0.338 -7 -3.6534316614E+00 3.930E-05 0.298 -8 -3.6534316619E+00 1.630E-05 0.300 -9 -3.6534316629E+00 5.341E-06 0.318 -10 -3.6534316665E+00 3.412E-06 0.297 -11 -3.6534316643E+00 4.336E-07 0.258 +1 -3.6530134200E+00 1.456E-02 0.562 +2 -3.6533844309E+00 7.359E-03 0.562 +3 -3.6534277718E+00 2.233E-03 0.485 +4 -3.6534300582E+00 1.110E-03 0.511 +5 -3.6534315887E+00 1.776E-04 0.482 +6 -3.6534316502E+00 5.722E-05 0.467 +7 -3.6534316614E+00 3.930E-05 0.399 +8 -3.6534316619E+00 1.630E-05 0.399 +9 -3.6534316629E+00 5.341E-06 0.399 +10 -3.6534316665E+00 3.412E-06 0.398 +11 -3.6534316643E+00 4.336E-07 0.317 Total number of SCF: 11 ==================================================================== Energy @@ -158,26 +158,26 @@ Total free energy : -7.3068633285E+00 (Ha) Band structure energy : 1.1475574286E+00 (Ha) Exchange correlation energy : -2.5645574487E+00 (Ha) Self and correction energy : -2.5550647745E+01 (Ha) -Entropy*kb*T : -2.8001903615E-11 (Ha) -Fermi level : 3.0940234800E-01 (Ha) -Average force : 5.7160314918E-02 (Ha/Bohr) -Maximum force : 5.7160314918E-02 (Ha/Bohr) -Time for force calculation : 0.688 (sec) -Relax time : 5.250 (sec) +Entropy*kb*T : -2.8001756159E-11 (Ha) +Fermi level : 3.0940234248E-01 (Ha) +Average force : 5.7160314909E-02 (Ha/Bohr) +Maximum force : 5.7160314909E-02 (Ha/Bohr) +Time for force calculation : 0.741 (sec) +Relax time : 7.115 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6556389291E+00 9.675E-02 0.476 -2 -3.6559591997E+00 6.864E-02 0.477 -3 -3.6561657339E+00 1.696E-03 0.356 -4 -3.6561677907E+00 1.132E-03 0.340 -5 -3.6561680077E+00 2.014E-04 0.309 -6 -3.6561680168E+00 5.154E-05 0.298 -7 -3.6561680184E+00 1.631E-05 0.311 -8 -3.6561680191E+00 5.783E-06 0.299 -9 -3.6561680141E+00 2.048E-06 0.312 -10 -3.6561680081E+00 3.639E-07 0.294 +1 -3.6556389291E+00 9.675E-02 0.657 +2 -3.6559591997E+00 6.864E-02 0.657 +3 -3.6561657339E+00 1.696E-03 0.480 +4 -3.6561677907E+00 1.132E-03 0.482 +5 -3.6561680077E+00 2.014E-04 0.400 +6 -3.6561680168E+00 5.154E-05 0.400 +7 -3.6561680184E+00 1.631E-05 0.401 +8 -3.6561680191E+00 5.783E-06 0.405 +9 -3.6561680141E+00 2.048E-06 0.398 +10 -3.6561680081E+00 3.639E-07 0.337 Total number of SCF: 10 ==================================================================== Energy @@ -187,23 +187,23 @@ Total free energy : -7.3123360161E+00 (Ha) Band structure energy : 1.1469598576E+00 (Ha) Exchange correlation energy : -2.5647419369E+00 (Ha) Self and correction energy : -2.5550269733E+01 (Ha) -Entropy*kb*T : -2.3982557473E-11 (Ha) -Fermi level : 3.2076104449E-01 (Ha) -Average force : 4.5544280777E-03 (Ha/Bohr) -Maximum force : 4.5544280777E-03 (Ha/Bohr) -Time for force calculation : 0.690 (sec) -Relax time : 4.887 (sec) +Entropy*kb*T : -2.3983315524E-11 (Ha) +Fermi level : 3.2076107751E-01 (Ha) +Average force : 4.5544280790E-03 (Ha/Bohr) +Maximum force : 4.5544280790E-03 (Ha/Bohr) +Time for force calculation : 0.743 (sec) +Relax time : 7.395 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6561819795E+00 2.182E-03 0.364 -2 -3.6561821789E+00 1.555E-03 0.365 -3 -3.6561822209E+00 5.515E-05 0.344 -4 -3.6561822244E+00 2.849E-05 0.350 -5 -3.6561822250E+00 6.052E-06 0.338 -6 -3.6561822248E+00 2.977E-06 0.343 -7 -3.6561822249E+00 2.802E-07 0.303 +1 -3.6561819795E+00 2.182E-03 0.465 +2 -3.6561821789E+00 1.555E-03 0.466 +3 -3.6561822209E+00 5.515E-05 0.399 +4 -3.6561822244E+00 2.849E-05 0.400 +5 -3.6561822250E+00 6.052E-06 0.401 +6 -3.6561822248E+00 2.977E-06 0.400 +7 -3.6561822249E+00 2.802E-07 0.327 Total number of SCF: 7 ==================================================================== Energy @@ -213,23 +213,23 @@ Total free energy : -7.3123644498E+00 (Ha) Band structure energy : 1.1469575359E+00 (Ha) Exchange correlation energy : -2.5647428306E+00 (Ha) Self and correction energy : -2.5550269246E+01 (Ha) -Entropy*kb*T : -2.7099527176E-11 (Ha) -Fermi level : 3.2113715874E-01 (Ha) -Average force : 1.9107768480E-03 (Ha/Bohr) -Maximum force : 1.9107768480E-03 (Ha/Bohr) -Time for force calculation : 0.720 (sec) -Relax time : 3.968 (sec) +Entropy*kb*T : -2.7099470768E-11 (Ha) +Fermi level : 3.2113715657E-01 (Ha) +Average force : 1.9107768468E-03 (Ha/Bohr) +Maximum force : 1.9107768468E-03 (Ha/Bohr) +Time for force calculation : 0.745 (sec) +Relax time : 5.064 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6561849417E+00 1.335E-03 0.353 -2 -3.6561849917E+00 9.525E-04 0.354 -3 -3.6561849996E+00 2.252E-05 0.311 -4 -3.6561850007E+00 1.320E-05 0.311 -5 -3.6561850016E+00 2.360E-06 0.311 -6 -3.6561850006E+00 1.346E-06 0.295 -7 -3.6561850001E+00 1.278E-07 0.267 +1 -3.6561849417E+00 1.335E-03 0.438 +2 -3.6561849917E+00 9.525E-04 0.438 +3 -3.6561849996E+00 2.252E-05 0.398 +4 -3.6561850007E+00 1.320E-05 0.401 +5 -3.6561850016E+00 2.360E-06 0.400 +6 -3.6561850007E+00 1.346E-06 0.371 +7 -3.6561850001E+00 1.278E-07 0.320 Total number of SCF: 7 ==================================================================== Energy @@ -239,16 +239,16 @@ Total free energy : -7.3123700002E+00 (Ha) Band structure energy : 1.1469568365E+00 (Ha) Exchange correlation energy : -2.5647428949E+00 (Ha) Self and correction energy : -2.5550269273E+01 (Ha) -Entropy*kb*T : -2.7180306048E-11 (Ha) -Fermi level : 3.2118677707E-01 (Ha) -Average force : 5.5893719913E-04 (Ha/Bohr) -Maximum force : 5.5893719913E-04 (Ha/Bohr) -Time for force calculation : 0.691 (sec) -Relax time : 3.836 (sec) +Entropy*kb*T : -2.7179478450E-11 (Ha) +Fermi level : 3.2118674526E-01 (Ha) +Average force : 5.5893720193E-04 (Ha/Bohr) +Maximum force : 5.5893720193E-04 (Ha/Bohr) +Time for force calculation : 0.751 (sec) +Relax time : 5.044 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 32.497 sec +Total walltime : 44.206 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Relax/Si/Si.refrestart b/tests/Relax/Si/Si.refrestart index 461ac9f9..6866c49c 100644 --- a/tests/Relax/Si/Si.refrestart +++ b/tests/Relax/Si/Si.refrestart @@ -6,24 +6,24 @@ :ISRESET: 0 :STEP: 3 :DX: - -5.7371405658E-02 - -5.7371404828E-02 - -1.0246409641E-02 - 5.7371405658E-02 - 5.7371404828E-02 - 1.0246409641E-02 - -6.5044405321E-02 - -6.5044403432E-02 - 4.0861453730E-03 - 6.5044405321E-02 - 6.5044403432E-02 - -4.0861453730E-03 - -2.8848837137E-03 - -2.8848849581E-03 - 3.4708665685E-03 - 2.8848837137E-03 - 2.8848849581E-03 - -3.4708665685E-03 + -5.7371405666E-02 + -5.7371404843E-02 + -1.0246409639E-02 + 5.7371405666E-02 + 5.7371404843E-02 + 1.0246409639E-02 + -6.5044405313E-02 + -6.5044403419E-02 + 4.0861453734E-03 + 6.5044405313E-02 + 6.5044403419E-02 + -4.0861453734E-03 + -2.8848837156E-03 + -2.8848849616E-03 + 3.4708665691E-03 + 2.8848837156E-03 + 2.8848849616E-03 + -3.4708665691E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -127,24 +127,24 @@ 0.0000000000E+00 0.0000000000E+00 :DG: - -3.5926583624E-02 - -3.5926583690E-02 - -1.6120764319E-02 - 3.5926583624E-02 - 3.5926583690E-02 - 1.6120764319E-02 - -3.8823194617E-02 - -3.8823191985E-02 - -1.4943466412E-03 - 3.8823194617E-02 - 3.8823191985E-02 - 1.4943466412E-03 - -1.7280549096E-03 - -1.7280503273E-03 - 2.0915519540E-03 - 1.7280549096E-03 - 1.7280503273E-03 - -2.0915519540E-03 + -3.5926583625E-02 + -3.5926583703E-02 + -1.6120764316E-02 + 3.5926583625E-02 + 3.5926583703E-02 + 1.6120764316E-02 + -3.8823194611E-02 + -3.8823191975E-02 + -1.4943466397E-03 + 3.8823194611E-02 + 3.8823191975E-02 + 1.4943466397E-03 + -1.7280549102E-03 + -1.7280503328E-03 + 2.0915519557E-03 + 1.7280549102E-03 + 1.7280503328E-03 + -2.0915519557E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -248,9 +248,9 @@ 0.0000000000E+00 0.0000000000E+00 :IYS: - 1.1661815373E+02 - 9.9120663898E+01 - 2.9019217290E+04 + 1.1661815369E+02 + 9.9120663935E+01 + 2.9019217234E+04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -269,16 +269,16 @@ 0.0000000000E+00 0.0000000000E+00 :FOLD: - 1.7124966457E-04 - 1.7124362097E-04 - 1.8953673358E-03 - -1.7124966457E-04 - -1.7124362097E-04 - -1.8953673358E-03 + 1.7124966449E-04 + 1.7124362401E-04 + 1.8953673343E-03 + -1.7124966449E-04 + -1.7124362401E-04 + -1.8953673343E-03 :RDISP: - -1.4332061035E-04 - -1.4332743141E-04 - 2.4360717874E-03 - 1.4332061035E-04 - 1.4332743141E-04 - -2.4360717874E-03 + -1.4332060925E-04 + -1.4332742713E-04 + 2.4360717831E-03 + 1.4332060925E-04 + 1.4332742713E-04 + -2.4360717831E-03 diff --git a/tests/Relax/SiH4/SiH4.geopt b/tests/Relax/SiH4/SiH4.geopt deleted file mode 100644 index 9ae6d943..00000000 --- a/tests/Relax/SiH4/SiH4.geopt +++ /dev/null @@ -1,221 +0,0 @@ -:RELAXSTEP: 1 -:R: - 6.5000000000 6.5000000000 6.5000000000 - 8.3177520000 7.8177550000 7.5177550000 - 4.8822430000 3.9822440000 8.1177570000 - 4.8822430000 7.8177560000 5.8822440000 - 8.2177510000 4.8822480000 3.8822480000 -:F: - 0.1217973574 -0.2550062985 0.0118489087 - 0.0627808336 0.0406293215 0.0455099601 - 0.0300467914 0.0384956279 -0.0191891811 - -0.1846571914 0.1504816644 -0.0780219204 - -0.0299677910 0.0253996847 0.0398522327 -:RELAXSTEP: 2 -:R: - 6.5015399812 6.4967757518 6.5001498152 - 8.3185457882 7.8182687089 7.5183304188 - 4.8826229056 3.9827307310 8.1175143759 - 4.8799082317 7.8196586598 5.8812575066 - 8.2173720933 4.8825691485 3.8827518836 -:F: - 0.1186546970 -0.2518108826 0.0106795548 - 0.0623269457 0.0403556694 0.0452605023 - 0.0300924536 0.0383857217 -0.0191677273 - -0.1811608737 0.1477376369 -0.0766277725 - -0.0299132226 0.0253318547 0.0398554427 -:RELAXSTEP: 3 -:R: - 6.5496896606 6.3945917376 6.5044835428 - 8.3438378544 7.8346449047 7.5366969793 - 4.8948343226 3.9983075285 8.1097361762 - 4.8063937549 7.8796100989 5.8501622127 - 8.2052334076 4.8928487304 3.8989250890 -:F: - 0.0400842658 -0.1644727430 -0.0172873817 - 0.0482966486 0.0314481670 0.0375912603 - 0.0311168777 0.0346268859 -0.0183033792 - -0.0912528295 0.0754715103 -0.0416115949 - -0.0282449625 0.0229261798 0.0396110954 -:RELAXSTEP: 4 -:R: - 6.5839232136 6.2541254906 6.4897194331 - 8.3850851081 7.8615028868 7.5688014068 - 4.9214093705 4.0278802627 8.0941043643 - 4.7284602186 7.9440657625 5.8146242600 - 8.1811110892 4.9124285974 3.9327545358 -:F: - 0.0045479311 -0.0851205612 -0.0245026258 - 0.0245787062 0.0128092834 0.0238887477 - 0.0304389588 0.0279662773 -0.0170234890 - -0.0334378643 0.0259488041 -0.0191812674 - -0.0261277317 0.0183961964 0.0368186345 -:RELAXSTEP: 5 -:R: - 6.5878541407 6.1805529766 6.4685410039 - 8.4063292961 7.8725743737 7.5894492409 - 4.9477187685 4.0520524403 8.0793904003 - 4.6995587675 7.9664941714 5.7980452567 - 8.1585280272 4.9283290379 3.9645780983 -:F: - 0.0022417820 -0.0533310670 -0.0199546858 - 0.0127438701 0.0022987404 0.0166171487 - 0.0288885648 0.0232143551 -0.0159353132 - -0.0194882076 0.0126884331 -0.0136818053 - -0.0243860093 0.0151295384 0.0329546556 -:RELAXSTEP: 6 -:R: - 6.5928806982 6.0609732536 6.4237983063 - 8.4349037938 7.8777286441 7.6267084624 - 5.0124931443 4.1041040176 8.0436600006 - 4.6558620143 7.9949443675 5.7673677064 - 8.1038493494 4.9622527172 4.0384695242 -:F: - 0.0008649767 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0.0001455923 - -0.0001279187 0.0003479035 0.0001041501 - 0.0005669703 0.0007364449 -0.0000092180 diff --git a/tests/Relax/SiH4/SiH4.inpt b/tests/Relax/SiH4/SiH4.inpt index 6f464167..c3fd91d6 100644 --- a/tests/Relax/SiH4/SiH4.inpt +++ b/tests/Relax/SiH4/SiH4.inpt @@ -2,7 +2,7 @@ CELL: 13 13 13 FD_GRID: 33 33 33 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P CHEB_DEGREE: 20 #RHO_TRIGER: 3 EXCHANGE_CORRELATION: LDA_PW diff --git a/tests/Relax/SiH4/SiH4.refgeopt b/tests/Relax/SiH4/SiH4.refgeopt index aa1610ef..1220681e 100644 --- a/tests/Relax/SiH4/SiH4.refgeopt +++ b/tests/Relax/SiH4/SiH4.refgeopt @@ -6,11 +6,11 @@ 4.8822430000E+00 7.8177560000E+00 5.8822440000E+00 8.2177510000E+00 4.8822480000E+00 3.8822480000E+00 :F: - 1.2179553456E-01 -2.5500620155E-01 1.1849502663E-02 - 6.2781599285E-02 4.0629818979E-02 4.5510104329E-02 - 3.0047055586E-02 3.8495694307E-02 -1.9189483064E-02 - -1.8465704392E-01 1.5048118120E-01 -7.8021727979E-02 - -2.9967145517E-02 2.5399507061E-02 3.9851604051E-02 + 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5.0023022032E+00 4.2057514943E+00 +:F: + 2.7379803540E-04 -4.4746639027E-04 6.0217071926E-05 + -7.2765381975E-04 -3.6465969833E-04 -2.8938548250E-04 + 1.8152336912E-05 -2.7448242952E-04 1.3492011322E-04 + -1.3030372160E-04 3.5048270211E-04 1.0411743488E-04 + 5.6600716904E-04 7.3612581600E-04 -9.8691375311E-06 diff --git a/tests/Relax/SiH4/SiH4.refout b/tests/Relax/SiH4/SiH4.refout index 8e9668d2..c7ed6306 100644 --- a/tests/Relax/SiH4/SiH4.refout +++ b/tests/Relax/SiH4/SiH4.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 18:00:59 * +* Date: 01-Feb-2020 Start time: 23:56:12 * *************************************************************************** Input parameters *************************************************************************** CELL: 13.000000 13.000000 13.000000 FD_GRID: 33 33 33 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -76,42 +76,42 @@ Estimated total memory usage : 108.03 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2194536085E+00 1.411E-01 0.595 -2 -1.2240038863E+00 6.996E-02 0.326 -3 -1.2254843263E+00 1.939E-02 0.303 -4 -1.2255721817E+00 7.154E-03 0.315 -5 -1.2255766735E+00 2.908E-03 0.269 -6 -1.2255775878E+00 8.585E-04 0.266 -7 -1.2255778701E+00 2.408E-04 0.267 -8 -1.2255778741E+00 8.918E-05 0.268 -9 -1.2255778641E+00 3.914E-05 0.263 -10 -1.2255778634E+00 1.059E-05 0.242 -11 -1.2255778861E+00 4.488E-06 0.233 +1 -1.2194536085E+00 1.411E-01 0.718 +2 -1.2240038863E+00 6.996E-02 0.466 +3 -1.2254843263E+00 1.939E-02 0.438 +4 -1.2255721817E+00 7.154E-03 0.421 +5 -1.2255766735E+00 2.908E-03 0.387 +6 -1.2255775878E+00 8.585E-04 0.375 +7 -1.2255778701E+00 2.408E-04 0.375 +8 -1.2255778741E+00 8.918E-05 0.355 +9 -1.2255778641E+00 3.914E-05 0.340 +10 -1.2255778634E+00 1.059E-05 0.312 +11 -1.2255778861E+00 4.488E-06 0.296 Total number of SCF: 11 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2255778861E+00 (Ha/atom) -Total free energy : -6.1278894305E+00 (Ha) +Total free energy : -6.1278894304E+00 (Ha) Band structure energy : -2.6388220477E+00 (Ha) Exchange correlation energy : -2.4821871022E+00 (Ha) Self and correction energy : -1.9404779370E+01 (Ha) -Entropy*kb*T : -3.6358422795E-10 (Ha) +Entropy*kb*T : -3.6358422801E-10 (Ha) Fermi level : -5.0383119553E-02 (Ha) Average force : 1.4589507531E-01 (Ha/Bohr) -Maximum force : 2.8284753098E-01 (Ha/Bohr) -Time for force calculation : 0.289 (sec) -Relax time : 4.223 (sec) +Maximum force : 2.8284753099E-01 (Ha/Bohr) +Time for force calculation : 0.351 (sec) +Relax time : 5.644 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2260000954E+00 1.439E-03 0.338 -2 -1.2260009047E+00 5.863E-04 0.339 -3 -1.2260010745E+00 7.999E-05 0.273 -4 -1.2260011222E+00 3.031E-05 0.263 -5 -1.2260011272E+00 1.265E-05 0.239 -6 -1.2260011084E+00 2.805E-06 0.210 +1 -1.2260000954E+00 1.439E-03 0.426 +2 -1.2260009047E+00 5.863E-04 0.426 +3 -1.2260010745E+00 7.999E-05 0.361 +4 -1.2260011222E+00 3.031E-05 0.344 +5 -1.2260011272E+00 1.265E-05 0.312 +6 -1.2260011084E+00 2.805E-06 0.276 Total number of SCF: 6 ==================================================================== Energy @@ -121,54 +121,54 @@ Total free energy : -6.1300055421E+00 (Ha) Band structure energy : -2.6378966923E+00 (Ha) Exchange correlation energy : -2.4816084308E+00 (Ha) Self and correction energy : -1.9405592626E+01 (Ha) -Entropy*kb*T : -3.6357386769E-10 (Ha) -Fermi level : -5.0341122664E-02 (Ha) +Entropy*kb*T : -3.6357434284E-10 (Ha) +Fermi level : -5.0341121287E-02 (Ha) Average force : 1.4396413862E-01 (Ha/Bohr) Maximum force : 2.7856627039E-01 (Ha/Bohr) -Time for force calculation : 0.288 (sec) -Relax time : 2.219 (sec) +Time for force calculation : 0.337 (sec) +Relax time : 2.834 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2358897245E+00 4.427E-02 0.339 -2 -1.2366272567E+00 1.902E-02 0.339 -3 -1.2368041037E+00 2.337E-03 0.285 -4 -1.2368083874E+00 1.051E-03 0.291 -5 -1.2368091395E+00 3.466E-04 0.266 -6 -1.2368092312E+00 1.029E-04 0.258 -7 -1.2368092258E+00 4.489E-05 0.247 -8 -1.2368092265E+00 1.388E-05 0.223 -9 -1.2368092613E+00 3.663E-06 0.226 +1 -1.2358897245E+00 4.427E-02 0.485 +2 -1.2366272567E+00 1.902E-02 0.486 +3 -1.2368041037E+00 2.337E-03 0.406 +4 -1.2368083874E+00 1.051E-03 0.405 +5 -1.2368091395E+00 3.466E-04 0.375 +6 -1.2368092312E+00 1.029E-04 0.360 +7 -1.2368092257E+00 4.489E-05 0.342 +8 -1.2368092265E+00 1.388E-05 0.309 +9 -1.2368092613E+00 3.663E-06 0.320 Total number of SCF: 9 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2368092613E+00 (Ha/atom) -Total free energy : -6.1840463064E+00 (Ha) -Band structure energy : -2.6095577275E+00 (Ha) +Total free energy : -6.1840463063E+00 (Ha) +Band structure energy : -2.6095577276E+00 (Ha) Exchange correlation energy : -2.4641358885E+00 (Ha) Self and correction energy : -1.9421613405E+01 (Ha) -Entropy*kb*T : -3.7336703977E-10 (Ha) -Fermi level : -4.8865792965E-02 (Ha) -Average force : 9.3715138278E-02 (Ha/Bohr) -Maximum force : 1.7028072200E-01 (Ha/Bohr) -Time for force calculation : 0.329 (sec) -Relax time : 3.030 (sec) +Entropy*kb*T : -3.7336713689E-10 (Ha) +Fermi level : -4.8865792694E-02 (Ha) +Average force : 9.3715138385E-02 (Ha/Bohr) +Maximum force : 1.7028072222E-01 (Ha/Bohr) +Time for force calculation : 0.341 (sec) +Relax time : 4.089 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2404138346E+00 8.547E-02 0.365 -2 -1.2419878116E+00 5.050E-02 0.365 -3 -1.2424991108E+00 1.670E-02 0.285 -4 -1.2425165425E+00 3.064E-03 0.296 -5 -1.2425169673E+00 9.908E-04 0.268 -6 -1.2425173553E+00 2.733E-04 0.246 -7 -1.2425173777E+00 1.377E-04 0.255 -8 -1.2425173800E+00 2.784E-05 0.244 -9 -1.2425173798E+00 1.509E-05 0.240 -10 -1.2425173828E+00 3.643E-06 0.218 +1 -1.2404138345E+00 8.547E-02 0.517 +2 -1.2419878115E+00 5.050E-02 0.518 +3 -1.2424991108E+00 1.670E-02 0.405 +4 -1.2425165425E+00 3.064E-03 0.404 +5 -1.2425169673E+00 9.908E-04 0.374 +6 -1.2425173553E+00 2.733E-04 0.341 +7 -1.2425173777E+00 1.377E-04 0.357 +8 -1.2425173800E+00 2.784E-05 0.338 +9 -1.2425173798E+00 1.509E-05 0.308 +10 -1.2425173828E+00 3.643E-06 0.278 Total number of SCF: 10 ==================================================================== Energy @@ -178,23 +178,23 @@ Total free energy : -6.2125869138E+00 (Ha) Band structure energy : -2.5716056523E+00 (Ha) Exchange correlation energy : -2.4430056463E+00 (Ha) Self and correction energy : -1.9342618780E+01 (Ha) -Entropy*kb*T : -3.7156180163E-10 (Ha) -Fermi level : -4.6863401405E-02 (Ha) -Average force : 5.3075312687E-02 (Ha/Bohr) -Maximum force : 8.8760146588E-02 (Ha/Bohr) -Time for force calculation : 0.289 (sec) -Relax time : 3.334 (sec) +Entropy*kb*T : -3.7156107827E-10 (Ha) +Fermi level : -4.6863403461E-02 (Ha) +Average force : 5.3075312751E-02 (Ha/Bohr) +Maximum force : 8.8760146722E-02 (Ha/Bohr) +Time for force calculation : 0.339 (sec) +Relax time : 4.441 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2435809654E+00 2.433E-02 0.344 -2 -1.2435907300E+00 1.700E-02 0.344 -3 -1.2435911610E+00 9.444E-04 0.286 -4 -1.2435912285E+00 2.746E-04 0.287 -5 -1.2435912481E+00 6.584E-05 0.262 -6 -1.2435912700E+00 3.137E-05 0.262 -7 -1.2435912473E+00 7.420E-06 0.228 +1 -1.2435809654E+00 2.433E-02 0.439 +2 -1.2435907300E+00 1.700E-02 0.439 +3 -1.2435911610E+00 9.444E-04 0.372 +4 -1.2435912285E+00 2.746E-04 0.374 +5 -1.2435912481E+00 6.584E-05 0.341 +6 -1.2435912700E+00 3.137E-05 0.341 +7 -1.2435912473E+00 7.420E-06 0.292 Total number of SCF: 7 ==================================================================== Energy @@ -204,104 +204,104 @@ Total free energy : -6.2179562364E+00 (Ha) Band structure energy : -2.5585159021E+00 (Ha) Exchange correlation energy : -2.4370691704E+00 (Ha) Self and correction energy : -1.9264408556E+01 (Ha) -Entropy*kb*T : -4.1272333339E-10 (Ha) -Fermi level : -4.5060714124E-02 (Ha) -Average force : 3.7840554511E-02 (Ha/Bohr) -Maximum force : 5.7040875239E-02 (Ha/Bohr) -Time for force calculation : 0.284 (sec) -Relax time : 2.573 (sec) +Entropy*kb*T : -4.1272378023E-10 (Ha) +Fermi level : -4.5060712989E-02 (Ha) +Average force : 3.7840554564E-02 (Ha/Bohr) +Maximum force : 5.7040875344E-02 (Ha/Bohr) +Time for force calculation : 0.445 (sec) +Relax time : 3.386 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2448800989E+00 2.528E-02 0.363 -2 -1.2449112152E+00 1.742E-02 0.364 -3 -1.2449127573E+00 2.537E-03 0.285 -4 -1.2449130269E+00 6.968E-04 0.287 -5 -1.2449132009E+00 1.060E-04 0.264 -6 -1.2449132130E+00 4.993E-05 0.276 -7 -1.2449132028E+00 1.443E-05 0.242 -8 -1.2449132007E+00 6.515E-06 0.241 +1 -1.2448800989E+00 2.528E-02 0.454 +2 -1.2449112152E+00 1.742E-02 0.454 +3 -1.2449127573E+00 2.537E-03 0.374 +4 -1.2449130269E+00 6.968E-04 0.373 +5 -1.2449132009E+00 1.060E-04 0.341 +6 -1.2449132130E+00 4.993E-05 0.348 +7 -1.2449132028E+00 1.443E-05 0.307 +8 -1.2449132007E+00 6.515E-06 0.310 Total number of SCF: 8 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2449132007E+00 (Ha/atom) -Total free energy : -6.2245660035E+00 (Ha) +Total free energy : -6.2245660034E+00 (Ha) Band structure energy : -2.5523969937E+00 (Ha) -Exchange correlation energy : -2.4372761121E+00 (Ha) +Exchange correlation energy : -2.4372761120E+00 (Ha) Self and correction energy : -1.9139287050E+01 (Ha) -Entropy*kb*T : -4.6873590492E-10 (Ha) -Fermi level : -4.1417984608E-02 (Ha) -Average force : 1.8498185426E-02 (Ha/Bohr) -Maximum force : 3.0178663265E-02 (Ha/Bohr) -Time for force calculation : 0.285 (sec) -Relax time : 2.878 (sec) +Entropy*kb*T : -4.6873633168E-10 (Ha) +Fermi level : -4.1417983656E-02 (Ha) +Average force : 1.8498185447E-02 (Ha/Bohr) +Maximum force : 3.0178663298E-02 (Ha/Bohr) +Time for force calculation : 0.335 (sec) +Relax time : 3.663 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2455967531E+00 2.427E-02 0.361 -2 -1.2456043021E+00 1.691E-02 0.362 -3 -1.2456049570E+00 1.281E-03 0.287 -4 -1.2456053514E+00 4.238E-04 0.286 -5 -1.2456054232E+00 7.132E-05 0.266 -6 -1.2456054350E+00 2.976E-05 0.266 -7 -1.2456054440E+00 9.714E-06 0.246 +1 -1.2455967531E+00 2.427E-02 0.452 +2 -1.2456043021E+00 1.691E-02 0.452 +3 -1.2456049570E+00 1.281E-03 0.377 +4 -1.2456053514E+00 4.238E-04 0.378 +5 -1.2456054232E+00 7.132E-05 0.346 +6 -1.2456054350E+00 2.976E-05 0.341 +7 -1.2456054440E+00 9.714E-06 0.312 Total number of SCF: 7 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2456054440E+00 (Ha/atom) Total free energy : -6.2280272201E+00 (Ha) -Band structure energy : -2.5637799667E+00 (Ha) -Exchange correlation energy : -2.4476639054E+00 (Ha) +Band structure energy : -2.5637799666E+00 (Ha) +Exchange correlation energy : -2.4476639053E+00 (Ha) Self and correction energy : -1.9136356986E+01 (Ha) -Entropy*kb*T : -4.7127526955E-10 (Ha) -Fermi level : -3.9310036234E-02 (Ha) -Average force : 1.4892767456E-02 (Ha/Bohr) -Maximum force : 2.3501408726E-02 (Ha/Bohr) -Time for force calculation : 0.288 (sec) -Relax time : 2.625 (sec) +Entropy*kb*T : -4.7127526264E-10 (Ha) +Fermi level : -3.9310036258E-02 (Ha) +Average force : 1.4892767472E-02 (Ha/Bohr) +Maximum force : 2.3501408757E-02 (Ha/Bohr) +Time for force calculation : 0.336 (sec) +Relax time : 3.319 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2463638960E+00 1.610E-02 0.361 -2 -1.2463917475E+00 1.083E-02 0.362 -3 -1.2463947192E+00 2.445E-03 0.288 -4 -1.2463948461E+00 8.592E-04 0.287 -5 -1.2463950768E+00 1.107E-04 0.264 -6 -1.2463950799E+00 3.815E-05 0.271 -7 -1.2463951065E+00 1.112E-05 0.243 -8 -1.2463950872E+00 5.591E-06 0.218 +1 -1.2463638960E+00 1.610E-02 0.453 +2 -1.2463917475E+00 1.083E-02 0.453 +3 -1.2463947192E+00 2.445E-03 0.373 +4 -1.2463948461E+00 8.592E-04 0.374 +5 -1.2463950768E+00 1.107E-04 0.341 +6 -1.2463950799E+00 3.815E-05 0.352 +7 -1.2463951065E+00 1.112E-05 0.309 +8 -1.2463950872E+00 5.591E-06 0.277 Total number of SCF: 8 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2463950872E+00 (Ha/atom) Total free energy : -6.2319754358E+00 (Ha) -Band structure energy : -2.5936202918E+00 (Ha) -Exchange correlation energy : -2.4737854171E+00 (Ha) +Band structure energy : -2.5936202917E+00 (Ha) +Exchange correlation energy : -2.4737854170E+00 (Ha) Self and correction energy : -1.9193906579E+01 (Ha) -Entropy*kb*T : -4.8208247321E-10 (Ha) -Fermi level : -3.5458051597E-02 (Ha) -Average force : 9.6369211888E-03 (Ha/Bohr) -Maximum force : 1.3106502940E-02 (Ha/Bohr) -Time for force calculation : 0.291 (sec) -Relax time : 2.854 (sec) +Entropy*kb*T : -4.8208282698E-10 (Ha) +Fermi level : -3.5458050830E-02 (Ha) +Average force : 9.6369212003E-03 (Ha/Bohr) +Maximum force : 1.3106502951E-02 (Ha/Bohr) +Time for force calculation : 0.335 (sec) +Relax time : 3.597 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2468782305E+00 2.075E-02 0.364 -2 -1.2469089297E+00 1.382E-02 0.364 -3 -1.2469169833E+00 3.265E-03 0.288 -4 -1.2469182110E+00 5.661E-04 0.288 -5 -1.2469183102E+00 1.471E-04 0.288 -6 -1.2469183154E+00 4.628E-05 0.264 -7 -1.2469183161E+00 1.822E-05 0.258 -8 -1.2469183176E+00 4.281E-06 0.222 +1 -1.2468782305E+00 2.075E-02 0.454 +2 -1.2469089297E+00 1.382E-02 0.455 +3 -1.2469169833E+00 3.265E-03 0.373 +4 -1.2469182110E+00 5.661E-04 0.375 +5 -1.2469183102E+00 1.471E-04 0.371 +6 -1.2469183154E+00 4.628E-05 0.340 +7 -1.2469183161E+00 1.822E-05 0.343 +8 -1.2469183176E+00 4.281E-06 0.308 Total number of SCF: 8 ==================================================================== Energy @@ -311,24 +311,24 @@ Total free energy : -6.2345915878E+00 (Ha) Band structure energy : -2.6010956317E+00 (Ha) Exchange correlation energy : -2.4803329630E+00 (Ha) Self and correction energy : -1.9181584176E+01 (Ha) -Entropy*kb*T : -5.0863580048E-10 (Ha) -Fermi level : -3.4786869485E-02 (Ha) -Average force : 7.8797263307E-03 (Ha/Bohr) -Maximum force : 1.0132671826E-02 (Ha/Bohr) -Time for force calculation : 0.293 (sec) -Relax time : 2.887 (sec) +Entropy*kb*T : -5.0863511933E-10 (Ha) +Fermi level : -3.4786870900E-02 (Ha) +Average force : 7.8797263315E-03 (Ha/Bohr) +Maximum force : 1.0132671835E-02 (Ha/Bohr) +Time for force calculation : 0.478 (sec) +Relax time : 3.819 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473953100E+00 1.500E-02 0.360 -2 -1.2474328423E+00 9.655E-03 0.360 -3 -1.2474388598E+00 2.876E-03 0.291 -4 -1.2474390817E+00 1.170E-03 0.288 -5 -1.2474393285E+00 1.263E-04 0.270 -6 -1.2474393437E+00 4.741E-05 0.273 -7 -1.2474393360E+00 1.244E-05 0.244 -8 -1.2474393719E+00 5.731E-06 0.283 +1 -1.2473953101E+00 1.500E-02 0.455 +2 -1.2474328423E+00 9.655E-03 0.456 +3 -1.2474388598E+00 2.876E-03 0.371 +4 -1.2474390817E+00 1.170E-03 0.374 +5 -1.2474393285E+00 1.263E-04 0.341 +6 -1.2474393437E+00 4.741E-05 0.352 +7 -1.2474393360E+00 1.244E-05 0.309 +8 -1.2474393719E+00 5.731E-06 0.311 Total number of SCF: 8 ==================================================================== Energy @@ -336,25 +336,25 @@ Total number of SCF: 8 Free energy per atom : -1.2474393719E+00 (Ha/atom) Total free energy : -6.2371968597E+00 (Ha) Band structure energy : -2.6046654014E+00 (Ha) -Exchange correlation energy : -2.4812937668E+00 (Ha) -Self and correction energy : -1.9231609309E+01 (Ha) -Entropy*kb*T : -4.4771107808E-10 (Ha) -Fermi level : -3.4562819442E-02 (Ha) -Average force : 1.2859103014E-02 (Ha/Bohr) -Maximum force : 2.7518823197E-02 (Ha/Bohr) -Time for force calculation : 0.289 (sec) -Relax time : 2.920 (sec) +Exchange correlation energy : -2.4812937669E+00 (Ha) +Self and correction energy : -1.9231609308E+01 (Ha) +Entropy*kb*T : -4.4771061505E-10 (Ha) +Fermi level : -3.4562820531E-02 (Ha) +Average force : 1.2859102996E-02 (Ha/Bohr) +Maximum force : 2.7518823151E-02 (Ha/Bohr) +Time for force calculation : 0.337 (sec) +Relax time : 3.596 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2477065520E+00 1.752E-02 0.365 -2 -1.2477238967E+00 1.206E-02 0.366 -3 -1.2477251891E+00 1.997E-03 0.289 -4 -1.2477253575E+00 5.878E-04 0.291 -5 -1.2477254784E+00 9.235E-05 0.266 -6 -1.2477254786E+00 3.738E-05 0.266 -7 -1.2477255204E+00 9.516E-06 0.244 +1 -1.2477065520E+00 1.752E-02 0.453 +2 -1.2477238967E+00 1.206E-02 0.454 +3 -1.2477251891E+00 1.997E-03 0.372 +4 -1.2477253575E+00 5.878E-04 0.371 +5 -1.2477254784E+00 9.235E-05 0.341 +6 -1.2477254786E+00 3.738E-05 0.342 +7 -1.2477255204E+00 9.516E-06 0.309 Total number of SCF: 7 ==================================================================== Energy @@ -364,23 +364,23 @@ Total free energy : -6.2386276019E+00 (Ha) Band structure energy : -2.6058406447E+00 (Ha) Exchange correlation energy : -2.4819829532E+00 (Ha) Self and correction energy : -1.9226025295E+01 (Ha) -Entropy*kb*T : -4.3992505493E-10 (Ha) -Fermi level : -3.4640972928E-02 (Ha) -Average force : 9.9256775817E-03 (Ha/Bohr) -Maximum force : 1.7772699343E-02 (Ha/Bohr) -Time for force calculation : 0.283 (sec) -Relax time : 2.642 (sec) +Entropy*kb*T : -4.3992407813E-10 (Ha) +Fermi level : -3.4640975270E-02 (Ha) +Average force : 9.9256776020E-03 (Ha/Bohr) +Maximum force : 1.7772699389E-02 (Ha/Bohr) +Time for force calculation : 0.342 (sec) +Relax time : 3.314 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2476983174E+00 9.334E-03 0.344 -2 -1.2477001082E+00 6.505E-03 0.344 -3 -1.2477001313E+00 4.661E-04 0.278 -4 -1.2477001356E+00 8.149E-05 0.267 -5 -1.2477001366E+00 2.270E-05 0.243 -6 -1.2477001483E+00 1.146E-05 0.245 -7 -1.2477001448E+00 1.212E-06 0.222 +1 -1.2476983174E+00 9.334E-03 0.426 +2 -1.2477001082E+00 6.505E-03 0.426 +3 -1.2477001313E+00 4.661E-04 0.355 +4 -1.2477001356E+00 8.149E-05 0.339 +5 -1.2477001366E+00 2.270E-05 0.311 +6 -1.2477001483E+00 1.146E-05 0.308 +7 -1.2477001448E+00 1.212E-06 0.278 Total number of SCF: 7 ==================================================================== Energy @@ -390,22 +390,22 @@ Total free energy : -6.2385007241E+00 (Ha) Band structure energy : -2.6048575084E+00 (Ha) Exchange correlation energy : -2.4814249047E+00 (Ha) Self and correction energy : -1.9231606068E+01 (Ha) -Entropy*kb*T : -4.3609445996E-10 (Ha) -Fermi level : -3.4581441465E-02 (Ha) -Average force : 4.1420383193E-03 (Ha/Bohr) -Maximum force : 5.8811893364E-03 (Ha/Bohr) -Time for force calculation : 0.290 (sec) -Relax time : 2.517 (sec) +Entropy*kb*T : -4.3609544463E-10 (Ha) +Fermi level : -3.4581439083E-02 (Ha) +Average force : 4.1420383216E-03 (Ha/Bohr) +Maximum force : 5.8811893412E-03 (Ha/Bohr) +Time for force calculation : 0.335 (sec) +Relax time : 3.129 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2477525950E+00 9.742E-03 0.341 -2 -1.2477527273E+00 6.818E-03 0.341 -3 -1.2477527480E+00 1.470E-04 0.262 -4 -1.2477527430E+00 8.249E-05 0.250 -5 -1.2477527492E+00 1.430E-05 0.225 -6 -1.2477528053E+00 6.213E-06 0.230 +1 -1.2477525950E+00 9.742E-03 0.426 +2 -1.2477527273E+00 6.818E-03 0.426 +3 -1.2477527480E+00 1.470E-04 0.350 +4 -1.2477527430E+00 8.249E-05 0.343 +5 -1.2477527492E+00 1.430E-05 0.308 +6 -1.2477528053E+00 6.213E-06 0.315 Total number of SCF: 6 ==================================================================== Energy @@ -415,23 +415,23 @@ Total free energy : -6.2387640267E+00 (Ha) Band structure energy : -2.6052306841E+00 (Ha) Exchange correlation energy : -2.4815599467E+00 (Ha) Self and correction energy : -1.9239422433E+01 (Ha) -Entropy*kb*T : -4.3428720330E-10 (Ha) -Fermi level : -3.4554825395E-02 (Ha) -Average force : 3.3487686884E-03 (Ha/Bohr) -Maximum force : 5.3367994090E-03 (Ha/Bohr) -Time for force calculation : 0.292 (sec) -Relax time : 2.209 (sec) +Entropy*kb*T : -4.3428813793E-10 (Ha) +Fermi level : -3.4554823125E-02 (Ha) +Average force : 3.3487686907E-03 (Ha/Bohr) +Maximum force : 5.3367994139E-03 (Ha/Bohr) +Time for force calculation : 0.335 (sec) +Relax time : 2.827 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2479198931E+00 1.149E-02 0.297 -2 -1.2479228990E+00 8.016E-03 0.297 -3 -1.2479229663E+00 4.332E-04 0.273 -4 -1.2479229826E+00 1.273E-04 0.249 -5 -1.2479229878E+00 2.480E-05 0.228 -6 -1.2479229953E+00 1.275E-05 0.251 -7 -1.2479229933E+00 2.704E-06 0.209 +1 -1.2479198931E+00 1.149E-02 0.422 +2 -1.2479228990E+00 8.016E-03 0.423 +3 -1.2479229663E+00 4.332E-04 0.372 +4 -1.2479229826E+00 1.273E-04 0.344 +5 -1.2479229878E+00 2.480E-05 0.316 +6 -1.2479229953E+00 1.275E-05 0.342 +7 -1.2479229933E+00 2.704E-06 0.277 Total number of SCF: 7 ==================================================================== Energy @@ -441,23 +441,23 @@ Total free energy : -6.2396149665E+00 (Ha) Band structure energy : -2.6069456070E+00 (Ha) Exchange correlation energy : -2.4822704590E+00 (Ha) Self and correction energy : -1.9266748880E+01 (Ha) -Entropy*kb*T : -3.7118084173E-10 (Ha) -Fermi level : -3.4609793196E-02 (Ha) -Average force : 3.5935754997E-03 (Ha/Bohr) -Maximum force : 6.2082855523E-03 (Ha/Bohr) -Time for force calculation : 0.326 (sec) -Relax time : 2.419 (sec) +Entropy*kb*T : -3.7118107218E-10 (Ha) +Fermi level : -3.4609792541E-02 (Ha) +Average force : 3.5935755085E-03 (Ha/Bohr) +Maximum force : 6.2082855761E-03 (Ha/Bohr) +Time for force calculation : 0.339 (sec) +Relax time : 3.173 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2475932380E+00 1.328E-02 0.309 -2 -1.2475982919E+00 9.236E-03 0.309 -3 -1.2475984791E+00 7.313E-04 0.268 -4 -1.2475985272E+00 2.428E-04 0.269 -5 -1.2475985518E+00 3.861E-05 0.248 -6 -1.2475985742E+00 1.777E-05 0.246 -7 -1.2475985613E+00 3.965E-06 0.217 +1 -1.2475932380E+00 1.328E-02 0.420 +2 -1.2475982919E+00 9.236E-03 0.420 +3 -1.2475984791E+00 7.313E-04 0.372 +4 -1.2475985272E+00 2.428E-04 0.374 +5 -1.2475985518E+00 3.861E-05 0.341 +6 -1.2475985742E+00 1.777E-05 0.341 +7 -1.2475985613E+00 3.965E-06 0.297 Total number of SCF: 7 ==================================================================== Energy @@ -467,23 +467,23 @@ Total free energy : -6.2379928066E+00 (Ha) Band structure energy : -2.6071999645E+00 (Ha) Exchange correlation energy : -2.4826341388E+00 (Ha) Self and correction energy : -1.9267997127E+01 (Ha) -Entropy*kb*T : -4.3027426027E-10 (Ha) -Fermi level : -3.4373703817E-02 (Ha) -Average force : 1.9637315666E-03 (Ha/Bohr) -Maximum force : 4.0705566814E-03 (Ha/Bohr) -Time for force calculation : 0.283 (sec) -Relax time : 2.460 (sec) +Entropy*kb*T : -4.3027524701E-10 (Ha) +Fermi level : -3.4373701401E-02 (Ha) +Average force : 1.9637315672E-03 (Ha/Bohr) +Maximum force : 4.0705566592E-03 (Ha/Bohr) +Time for force calculation : 0.331 (sec) +Relax time : 3.250 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2476278255E+00 8.480E-03 0.343 -2 -1.2476294908E+00 5.920E-03 0.343 -3 -1.2476296335E+00 3.893E-04 0.273 -4 -1.2476296571E+00 1.561E-04 0.273 -5 -1.2476296663E+00 2.582E-05 0.252 -6 -1.2476296668E+00 1.372E-05 0.266 -7 -1.2476296669E+00 4.139E-06 0.218 +1 -1.2476278255E+00 8.480E-03 0.419 +2 -1.2476294908E+00 5.920E-03 0.420 +3 -1.2476296335E+00 3.893E-04 0.351 +4 -1.2476296571E+00 1.561E-04 0.352 +5 -1.2476296663E+00 2.582E-05 0.324 +6 -1.2476296668E+00 1.372E-05 0.341 +7 -1.2476296669E+00 4.139E-06 0.278 Total number of SCF: 7 ==================================================================== Energy @@ -493,22 +493,22 @@ Total free energy : -6.2381483344E+00 (Ha) Band structure energy : -2.6076899907E+00 (Ha) Exchange correlation energy : -2.4830222586E+00 (Ha) Self and correction energy : -1.9269869749E+01 (Ha) -Entropy*kb*T : -4.4614828967E-10 (Ha) -Fermi level : -3.4313941412E-02 (Ha) -Average force : 3.5971798671E-03 (Ha/Bohr) -Maximum force : 7.7761966125E-03 (Ha/Bohr) -Time for force calculation : 0.283 (sec) -Relax time : 2.540 (sec) +Entropy*kb*T : -4.4614873162E-10 (Ha) +Fermi level : -3.4313940367E-02 (Ha) +Average force : 3.5971798391E-03 (Ha/Bohr) +Maximum force : 7.7761965092E-03 (Ha/Bohr) +Time for force calculation : 0.331 (sec) +Relax time : 3.168 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2475749077E+00 5.881E-03 0.344 -2 -1.2475752993E+00 4.115E-03 0.345 -3 -1.2475753174E+00 1.920E-04 0.268 -4 -1.2475753161E+00 8.300E-05 0.267 -5 -1.2475753203E+00 1.180E-05 0.243 -6 -1.2475753617E+00 6.974E-06 0.245 +1 -1.2475749077E+00 5.881E-03 0.422 +2 -1.2475752993E+00 4.115E-03 0.422 +3 -1.2475753174E+00 1.920E-04 0.341 +4 -1.2475753161E+00 8.300E-05 0.339 +5 -1.2475753203E+00 1.180E-05 0.307 +6 -1.2475753617E+00 6.974E-06 0.310 Total number of SCF: 6 ==================================================================== Energy @@ -518,16 +518,16 @@ Total free energy : -6.2378768085E+00 (Ha) Band structure energy : -2.6074878479E+00 (Ha) Exchange correlation energy : -2.4829307231E+00 (Ha) Self and correction energy : -1.9270409723E+01 (Ha) -Entropy*kb*T : -4.4242788250E-10 (Ha) -Fermi level : -3.4316945835E-02 (Ha) -Average force : 6.0300387521E-04 (Ha/Bohr) -Maximum force : 9.2862411013E-04 (Ha/Bohr) -Time for force calculation : 0.286 (sec) -Relax time : 2.258 (sec) +Entropy*kb*T : -4.4242691750E-10 (Ha) +Fermi level : -3.4316948136E-02 (Ha) +Average force : 6.0300387317E-04 (Ha/Bohr) +Maximum force : 9.2862410709E-04 (Ha/Bohr) +Time for force calculation : 0.335 (sec) +Relax time : 2.795 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 46.868 sec +Total walltime : 60.391 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Relax/SiH4/SiH4.refrestart b/tests/Relax/SiH4/SiH4.refrestart index 2c5052cb..e01d0c09 100644 --- a/tests/Relax/SiH4/SiH4.refrestart +++ b/tests/Relax/SiH4/SiH4.refrestart @@ -1,104 +1,104 @@ :RELAXSTEP: 17 :R: - 6.5616403959E+00 6.2066108941E+00 6.3760912968E+00 - 8.4261240993E+00 7.6331121023E+00 7.9245357199E+00 - 5.3725274743E+00 4.2145983007E+00 7.9547989061E+00 - 4.5686247854E+00 7.9433794998E+00 5.4388265830E+00 - 7.8710722450E+00 5.0023022031E+00 4.2057514943E+00 + 6.5616403959E+00 6.2066108942E+00 6.3760912967E+00 + 8.4261240991E+00 7.6331121021E+00 7.9245357199E+00 + 5.3725274744E+00 4.2145983007E+00 7.9547989063E+00 + 4.5686247854E+00 7.9433794998E+00 5.4388265828E+00 + 7.8710722452E+00 5.0023022032E+00 4.2057514943E+00 :ISFD: 0 :ISRESET: 0 :STEP: 6 :DX: - -5.8805110026E-02 - 7.2747335085E-02 - 6.2743210171E-02 - -6.8091106716E-03 - -2.2538150931E-02 - 1.2975069137E-02 - 2.0191557409E-02 - 6.2067970894E-03 - -9.1287876868E-03 - 2.0782022232E-02 - -2.6993217574E-02 - -1.7424586421E-02 - 2.4640641057E-02 - -2.9422763669E-02 - -4.9164905201E-02 - 2.1239361724E-02 - -2.3461634144E-02 - -2.4148725848E-02 - 2.6923491533E-03 - 4.6605293055E-03 - 2.9932167869E-03 - -3.1879923481E-03 - -1.4981755201E-03 - 3.4664076106E-03 - -9.3622172873E-03 - 9.5557594834E-03 - -1.0044465897E-03 - -1.1381501242E-02 - 1.0743520875E-02 - 1.8693548040E-02 - 3.0043996489E-03 - -5.5840924259E-04 - -6.2527753725E-03 - 3.4738582008E-04 - -3.1763231602E-03 - 8.3581060063E-03 - 3.9264363879E-03 - 7.8725354202E-04 - 5.4060583086E-04 - -2.6671605994E-03 - 7.1381347555E-04 - -7.4345142021E-03 - -4.6110612575E-03 - 2.2336653852E-03 - 4.7885777374E-03 - 1.4809185357E-03 - 1.2788487705E-02 - -1.3752816209E-02 - -1.1299236259E-03 - -2.3317945086E-02 - 4.6100031884E-02 - 2.6383856593E-02 - 7.1751557084E-03 - -4.2398776880E-04 - -9.8190063052E-03 - -1.4061073203E-03 - -4.3813738592E-02 - -1.6915845197E-02 - 4.7604089925E-03 - 1.1890510685E-02 - -2.9577571584E-03 - 2.3013285572E-02 - 3.9405492670E-03 - -1.1674159928E-02 - -3.8995605334E-02 - 4.9753996513E-02 - 3.7304020691E-02 - 1.1413551868E-02 - -6.5802950649E-04 - -1.1594946743E-02 - 2.9304662624E-04 - -5.6748034182E-02 - -1.1077156862E-02 - 4.2757212674E-03 - 3.7115179084E-03 - -2.7970752448E-02 - 1.1809954680E-02 - -1.3627507122E-02 - -4.0081813594E-03 - -1.6713316089E-02 - 2.5135886656E-02 - 1.8404512045E-02 - 6.0395279444E-04 - 7.0185604561E-03 - 6.5475145328E-03 - -4.5656040861E-03 - -1.7810825657E-02 - 7.0269072293E-03 - 8.8650127000E-03 - -7.1611433307E-04 + -5.8805110284E-02 + 7.2747335149E-02 + 6.2743209982E-02 + -6.8091105490E-03 + -2.2538150870E-02 + 1.2975069325E-02 + 2.0191557455E-02 + 6.2067970621E-03 + -9.1287876535E-03 + 2.0782022336E-02 + -2.6993217650E-02 + -1.7424586449E-02 + 2.4640641042E-02 + -2.9422763691E-02 + -4.9164905204E-02 + 2.1239361871E-02 + -2.3461634227E-02 + -2.4148725838E-02 + 2.6923491180E-03 + 4.6605292995E-03 + 2.9932167239E-03 + -3.1879923742E-03 + -1.4981755166E-03 + 3.4664076108E-03 + -9.3622173488E-03 + 9.5557595394E-03 + -1.0044465813E-03 + -1.1381501266E-02 + 1.0743520905E-02 + 1.8693548085E-02 + 3.0043996369E-03 + -5.5840924909E-04 + -6.2527753860E-03 + 3.4738583771E-04 + -3.1763231539E-03 + 8.3581060122E-03 + 3.9264363831E-03 + 7.8725353800E-04 + 5.4060583821E-04 + -2.6671606066E-03 + 7.1381348112E-04 + -7.4345141976E-03 + -4.6110612511E-03 + 2.2336653839E-03 + 4.7885777332E-03 + 1.4809186102E-03 + 1.2788487760E-02 + -1.3752816267E-02 + -1.1299236566E-03 + -2.3317945168E-02 + 4.6100032037E-02 + 2.6383856673E-02 + 7.1751557171E-03 + -4.2398776963E-04 + -9.8190063519E-03 + -1.4061072936E-03 + -4.3813738734E-02 + -1.6915845274E-02 + 4.7604089842E-03 + 1.1890510733E-02 + -2.9577573898E-03 + 2.3013285329E-02 + 3.9405492627E-03 + -1.1674159710E-02 + -3.8995605091E-02 + 4.9753996404E-02 + 3.7304020587E-02 + 1.1413551895E-02 + -6.5802953305E-04 + -1.1594946727E-02 + 2.9304664649E-04 + -5.6748033980E-02 + -1.1077156760E-02 + 4.2757212204E-03 + 3.7115178469E-03 + -2.7970751680E-02 + 1.1809955460E-02 + -1.3627507203E-02 + -4.0081817960E-03 + -1.6713316350E-02 + 2.5135886074E-02 + 1.8404511667E-02 + 6.0395233695E-04 + 7.0185608074E-03 + 6.5475145535E-03 + -4.5656040994E-03 + -1.7810825444E-02 + 7.0269072556E-03 + 8.8650126523E-03 + -7.1611423447E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -310,96 +310,96 @@ 0.0000000000E+00 0.0000000000E+00 :DG: - -2.4074136536E-02 - 2.6337375176E-02 - 2.7506920719E-02 - -3.0728644798E-03 - -4.9663698886E-03 - -4.0905078548E-03 - 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0.000000000000000 -:FOLD: - 0.005972427956321 --0.001406477748075 - 0.004765587476759 --0.003289325465159 --0.001915872259529 --0.002738716471688 --0.000234697799535 - 0.000055962857033 --0.000437162035411 --0.002884709617988 - 0.002662528552368 --0.001120921436106 - 0.000436304926360 - 0.000603858598202 --0.000468787533554 -:RDISP: - 0.014823520884533 --0.003358567881582 - 0.012186484734056 --0.003919081540436 - 0.001019145037310 --0.010623718534474 --0.004748328312704 - 0.000246701024412 --0.002735427906241 --0.005350692380329 - 0.004406238165682 - 0.002764414903178 --0.000805418651062 --0.002313516345821 --0.001591753196517 diff --git a/tests/Relax/vol_relax/Si/Si.cellopt b/tests/Relax/vol_relax/Si/Si.cellopt index f4b7383a..2bfd429f 100644 --- a/tests/Relax/vol_relax/Si/Si.cellopt +++ b/tests/Relax/vol_relax/Si/Si.cellopt @@ -6,9 +6,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.7232268414E+01 -6.7266302782E-06 -3.6319463322E-06 - -6.7268862695E-06 -3.7232268905E+01 -1.4500976358E-05 - -3.6347250328E-06 -1.4503617937E-05 -3.7232270321E+01 + -3.7232309438E+01 -5.0509307103E-06 1.6112532750E-06 + -5.0511965855E-06 -3.7232309695E+01 2.9300477526E-06 + 1.6097951019E-06 2.9286749850E-06 -3.7232310969E+01 :RELAXSTEP: 2 :CELL: 1.0902876920E+01 1.0902876920E+01 1.0902876920E+01 :VOLUME: 1.2960546912E+03 @@ -17,61 +17,72 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 6.8133405984E+00 4.9679185921E-07 5.9250758260E-05 - 4.9674464237E-07 6.8133402435E+00 -1.4743024841E-05 - 5.9250332660E-05 -1.4742883170E-05 6.8133409771E+00 + 6.8135443872E+00 -4.6162035702E-07 -4.6036210370E-07 + -4.6163926431E-07 6.8135443879E+00 -4.6117637945E-07 + -4.6037572183E-07 -4.6117843830E-07 6.8135443892E+00 :RELAXSTEP: 3 -:CELL: 1.0728317728E+01 1.0728317728E+01 1.0728317728E+01 -:VOLUME: 1.2347950537E+03 +:CELL: 1.0728314811E+01 1.0728314811E+01 1.0728314811E+01 +:VOLUME: 1.2347940465E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 3.8488595318E+00 3.2805328464E-05 -5.0906701377E-05 - 3.2805530634E-05 3.8488555934E+00 3.2532454704E-06 - -5.0906331753E-05 3.2533174539E-06 3.8488534267E+00 + 3.8488307616E+00 -5.5011166811E-08 -3.9594463381E-08 + -5.5005205363E-08 3.8488307641E+00 -4.5335390657E-08 + -3.9631927288E-08 -4.5378224598E-08 3.8488307312E+00 :RELAXSTEP: 4 -:CELL: 1.0515354296E+01 1.0515354296E+01 1.0515354296E+01 -:VOLUME: 1.1627108634E+03 +:CELL: 1.0515368727E+01 1.0515368727E+01 1.0515368727E+01 +:VOLUME: 1.1627156504E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.9931584878E-01 -7.6919977764E-07 1.3923338228E-05 - -7.6904607489E-07 -7.9932645151E-01 -8.9932306862E-06 - 1.3923202101E-05 -8.9937503900E-06 -7.9932973914E-01 + -7.9895484133E-01 -4.2612246420E-08 -2.2788361636E-08 + -4.2605449306E-08 -7.9895483899E-01 -2.9314246507E-08 + -2.2826704204E-08 -2.9363526268E-08 -7.9895487055E-01 :RELAXSTEP: 5 -:CELL: 1.0552590043E+01 1.0552590043E+01 1.0552590043E+01 -:VOLUME: 1.1751064221E+03 +:CELL: 1.0552588584E+01 1.0552588584E+01 1.0552588584E+01 +:VOLUME: 1.1751059345E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.0498888577E-01 -5.2075201492E-06 1.3835361278E-05 - -5.2079826708E-06 1.0497657925E-01 -2.1079443239E-06 - 1.3835470217E-05 -2.1086618689E-06 1.0497586148E-01 + 1.0485933280E-01 4.7099691672E-06 4.7149824918E-06 + 4.7099695603E-06 1.0485933324E-01 4.7134354031E-06 + 4.7149808657E-06 4.7134331475E-06 1.0485932646E-01 :RELAXSTEP: 6 -:CELL: 1.0548280070E+01 1.0548280070E+01 1.0548280070E+01 -:VOLUME: 1.1736671710E+03 +:CELL: 1.0548283842E+01 1.0548283842E+01 1.0548283842E+01 +:VOLUME: 1.1736684301E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 2.3948509011E-03 -3.2512093509E-06 -4.6498473193E-07 - -3.2512901089E-06 2.3973906810E-03 -3.7347717355E-06 - -4.6531967009E-07 -3.7349505045E-06 2.3975848153E-03 + 2.4109569781E-03 -7.6599848161E-07 -7.6618012747E-07 + -7.6599802687E-07 2.4109569257E-03 -7.6624162779E-07 + -7.6618319770E-07 -7.6624195034E-07 2.4109553968E-03 :RELAXSTEP: 7 -:CELL: 1.0548179432E+01 1.0548179432E+01 1.0548179432E+01 -:VOLUME: 1.1736335786E+03 +:CELL: 1.0548182799E+01 1.0548182799E+01 1.0548182799E+01 +:VOLUME: 1.1736347025E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 9.0222950879E-06 -9.7179079280E-07 -8.4358641472E-08 - -9.7168209436E-07 1.0567022271E-05 1.5037715842E-07 - -8.4560128717E-08 1.5015349918E-07 8.5728421867E-06 + 1.0468242538E-04 6.9118950825E-08 6.9374984298E-08 + 6.9119845724E-08 1.0468244720E-04 6.9252672554E-08 + 6.9374800120E-08 6.9252879916E-08 1.0468208501E-04 +:RELAXSTEP: 8 +:CELL: 1.0548178214E+01 1.0548178214E+01 1.0548178214E+01 +:VOLUME: 1.1736331719E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + -6.4727825316E-05 1.4426353984E-06 1.4427668988E-06 + 1.4426371214E-06 -6.4728011446E-05 1.4427127738E-06 + 1.4427728792E-06 1.4427097856E-06 -6.4727904865E-05 diff --git a/tests/Relax/vol_relax/Si/Si.inpt b/tests/Relax/vol_relax/Si/Si.inpt index ee4c93c9..8c1c82d9 100644 --- a/tests/Relax/vol_relax/Si/Si.inpt +++ b/tests/Relax/vol_relax/Si/Si.inpt @@ -3,7 +3,7 @@ CELL: 10.26 10.26 10.26 ## test comment FD_GRID: 26 26 26 # FD grid #FD_GRID: 52 52 52 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: GGA_PBE TOL_SCF: 1e-6 TOL_POISSON: 1e-8 diff --git a/tests/Relax/vol_relax/Si/Si.out b/tests/Relax/vol_relax/Si/Si.out new file mode 100644 index 00000000..20bb0708 --- /dev/null +++ b/tests/Relax/vol_relax/Si/Si.out @@ -0,0 +1,306 @@ +*************************************************************************** +* M-SPARC v1.0.0 (Feb 03, 2020) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 01-Feb-2020 Start time: 23:57:13 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.260000 10.260000 10.260000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 20 +NSTATES: 24 +EXCHANGE_CORRELATION: GGA_PBE +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +RELAX_FLAG: 2 +RELAX_NITER: 20 +TOL_RELAX_CELL: 1.00E-04 +RELAX_MAXDILAT: 1.200000 +TOL_SCF: 1.00E-06 +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 0 +REFERENCE_CUTOFF: 0.50 +RHO_TRIGGER: 4 +FIX_RAND: 0 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +OUTPUT_FILE: Relax/vol_relax/Si/Si.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.394615 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Relax/vol_relax/Si/Si.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.10 7.10 7.10 +Number of atoms of type 1 : 8 +Estimated total memory usage : 62.49 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9037577229E+00 5.007E-02 1.729 +2 -3.9097103580E+00 3.051E-02 0.601 +3 -3.9109186476E+00 1.918E-02 0.606 +4 -3.9114579712E+00 8.618E-03 0.598 +5 -3.9115337693E+00 3.573E-03 0.597 +6 -3.9115425509E+00 2.340E-03 0.596 +7 -3.9115401431E+00 2.313E-03 0.601 +8 -3.9115476364E+00 4.879E-04 0.602 +9 -3.9115480012E+00 2.043E-04 0.598 +10 -3.9115480612E+00 9.284E-05 0.593 +11 -3.9115480725E+00 4.384E-05 0.585 +12 -3.9115480702E+00 1.565E-05 0.578 +13 -3.9115480763E+00 7.608E-06 0.571 +14 -3.9115480786E+00 4.354E-06 0.564 +15 -3.9115480690E+00 1.855E-06 0.556 +16 -3.9115480627E+00 7.781E-07 0.562 +Total number of SCF: 16 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9115480627E+00 (Ha/atom) +Total free energy : -3.1292384502E+01 (Ha) +Band structure energy : 3.2833083524E+00 (Ha) +Exchange correlation energy : -1.0226080341E+01 (Ha) +Self and correction energy : -1.0219409539E+02 (Ha) +Entropy*kb*T : -3.1242254961E-04 (Ha) +Fermi level : 3.0507397892E-01 (Ha) +Average force : 7.7325400893E-07 (Ha/Bohr) +Maximum force : 1.0047696349E-06 (Ha/Bohr) +Time for force calculation : 0.418 (sec) +Pressure : 3.7232310034E+01 (GPa) +Maximum stress : 3.7232310969E+01 (GPa) +Time for stress calculation : 1.923 (sec) +Relax time : 13.811 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9251244531E+00 4.204E-02 0.602 +2 -3.9264046924E+00 2.289E-02 0.603 +3 -3.9271909241E+00 3.418E-03 0.533 +4 -3.9271945200E+00 8.100E-04 0.544 +5 -3.9271949023E+00 2.816E-04 0.526 +6 -3.9271949856E+00 7.562E-05 0.526 +7 -3.9271950050E+00 1.059E-05 0.525 +8 -3.9271949872E+00 2.253E-06 0.516 +9 -3.9271949845E+00 7.602E-07 0.512 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9271949845E+00 (Ha/atom) +Total free energy : -3.1417559876E+01 (Ha) +Band structure energy : 3.9874765947E-02 (Ha) +Exchange correlation energy : -9.4455411415E+00 (Ha) +Self and correction energy : -1.0219366835E+02 (Ha) +Entropy*kb*T : -1.9446860172E-09 (Ha) +Fermi level : 1.7969656753E-01 (Ha) +Average force : 1.3157963436E-08 (Ha/Bohr) +Maximum force : 1.7491194757E-08 (Ha/Bohr) +Time for force calculation : 0.355 (sec) +Pressure : -6.8135443881E+00 (GPa) +Maximum stress : 6.8135443892E+00 (GPa) +Time for stress calculation : 2.371 (sec) +Relax time : 7.854 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9285238073E+00 6.002E-03 0.584 +2 -3.9285615632E+00 3.217E-03 0.585 +3 -3.9285747029E+00 4.867E-04 0.525 +4 -3.9285748258E+00 8.079E-05 0.533 +5 -3.9285748255E+00 1.319E-05 0.514 +6 -3.9285748312E+00 3.868E-06 0.505 +7 -3.9285748217E+00 1.327E-06 0.507 +8 -3.9285748172E+00 1.239E-07 0.495 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9285748172E+00 (Ha/atom) +Total free energy : -3.1428598538E+01 (Ha) +Band structure energy : 4.1771998039E-01 (Ha) +Exchange correlation energy : -9.5419289885E+00 (Ha) +Self and correction energy : -1.0219392278E+02 (Ha) +Entropy*kb*T : -5.9634981792E-09 (Ha) +Fermi level : 1.9478874874E-01 (Ha) +Average force : 1.1520692032E-08 (Ha/Bohr) +Maximum force : 1.8180205280E-08 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Pressure : -3.8488307523E+00 (GPa) +Maximum stress : 3.8488307641E+00 (GPa) +Time for stress calculation : 1.567 (sec) +Relax time : 6.441 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9289684718E+00 7.288E-03 0.601 +2 -3.9290295317E+00 3.885E-03 0.602 +3 -3.9290494119E+00 6.010E-04 0.540 +4 -3.9290496049E+00 9.930E-05 0.542 +5 -3.9290495996E+00 1.645E-05 0.531 +6 -3.9290496141E+00 4.740E-06 0.517 +7 -3.9290496069E+00 1.180E-06 0.516 +8 -3.9290495995E+00 1.486E-07 0.509 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290495995E+00 (Ha/atom) +Total free energy : -3.1432396796E+01 (Ha) +Band structure energy : 9.0808242859E-01 (Ha) +Exchange correlation energy : -9.6650193400E+00 (Ha) +Self and correction energy : -1.0219396623E+02 (Ha) +Entropy*kb*T : -2.9406012717E-08 (Ha) +Fermi level : 2.1376466368E-01 (Ha) +Average force : 1.1308745259E-08 (Ha/Bohr) +Maximum force : 1.9256249377E-08 (Ha/Bohr) +Time for force calculation : 0.393 (sec) +Pressure : 7.9895485029E-01 (GPa) +Maximum stress : 7.9895487055E-01 (GPa) +Time for stress calculation : 1.667 (sec) +Relax time : 6.681 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9290701909E+00 1.269E-03 0.585 +2 -3.9290718546E+00 6.779E-04 0.585 +3 -3.9290724795E+00 9.980E-05 0.519 +4 -3.9290724743E+00 1.700E-05 0.526 +5 -3.9290724789E+00 3.365E-06 0.509 +6 -3.9290725133E+00 9.074E-07 0.517 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290725133E+00 (Ha/atom) +Total free energy : -3.1432580107E+01 (Ha) +Band structure energy : 8.1991151989E-01 (Ha) +Exchange correlation energy : -9.6430625213E+00 (Ha) +Self and correction energy : -1.0219397477E+02 (Ha) +Entropy*kb*T : -2.1749900766E-08 (Ha) +Fermi level : 2.1031484936E-01 (Ha) +Average force : 2.7759257256E-08 (Ha/Bohr) +Maximum force : 2.9264471961E-08 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Pressure : -1.0485933083E-01 (GPa) +Maximum stress : 1.0485933324E-01 (GPa) +Time for stress calculation : 1.572 (sec) +Relax time : 5.442 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9290721854E+00 1.470E-04 0.571 +2 -3.9290722029E+00 7.850E-05 0.572 +3 -3.9290722122E+00 1.163E-05 0.511 +4 -3.9290722270E+00 1.961E-06 0.512 +5 -3.9290722261E+00 3.751E-07 0.509 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290722261E+00 (Ha/atom) +Total free energy : -3.1432577809E+01 (Ha) +Band structure energy : 8.3006175478E-01 (Ha) +Exchange correlation energy : -9.6455917255E+00 (Ha) +Self and correction energy : -1.0219397409E+02 (Ha) +Entropy*kb*T : -2.2511062475E-08 (Ha) +Fermi level : 2.1070981749E-01 (Ha) +Average force : 1.9147830964E-08 (Ha/Bohr) +Maximum force : 2.3106828559E-08 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Pressure : -2.4109564335E-03 (GPa) +Maximum stress : 2.4109569781E-03 (GPa) +Time for stress calculation : 1.559 (sec) +Relax time : 4.874 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9290722081E+00 3.535E-06 0.563 +2 -3.9290722344E+00 1.883E-06 0.563 +3 -3.9290722343E+00 2.802E-07 0.504 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290722343E+00 (Ha/atom) +Total free energy : -3.1432577874E+01 (Ha) +Band structure energy : 8.3029987147E-01 (Ha) +Exchange correlation energy : -9.6456501284E+00 (Ha) +Self and correction energy : -1.0219397407E+02 (Ha) +Entropy*kb*T : -2.2531636267E-08 (Ha) +Fermi level : 2.1071902926E-01 (Ha) +Average force : 7.8294081433E-09 (Ha/Bohr) +Maximum force : 1.1369853310E-08 (Ha/Bohr) +Time for force calculation : 0.378 (sec) +Pressure : -1.0468231919E-04 (GPa) +Maximum stress : 1.0468244720E-04 (GPa) +Time for stress calculation : 1.570 (sec) +Relax time : 3.927 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9290722127E+00 1.363E-07 0.553 +2 -3.9290721673E+00 9.300E-08 0.553 +3 -3.9290722134E+00 6.557E-08 0.489 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290722134E+00 (Ha/atom) +Total free energy : -3.1432577707E+01 (Ha) +Band structure energy : 8.3031361104E-01 (Ha) +Exchange correlation energy : -9.6456532281E+00 (Ha) +Self and correction energy : -1.0219397407E+02 (Ha) +Entropy*kb*T : -2.2545453237E-08 (Ha) +Fermi level : 2.1074444212E-01 (Ha) +Average force : 3.7038019503E-08 (Ha/Bohr) +Maximum force : 4.9234670499E-08 (Ha/Bohr) +Time for force calculation : 0.395 (sec) +Pressure : 6.4727913876E-05 (GPa) +Maximum stress : 6.4728011446E-05 (GPa) +Time for stress calculation : 1.683 (sec) +Relax time : 3.983 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 54.130 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Relax/vol_relax/Si/Si.refout b/tests/Relax/vol_relax/Si/Si.refout index 6a439108..2e9d4932 100644 --- a/tests/Relax/vol_relax/Si/Si.refout +++ b/tests/Relax/vol_relax/Si/Si.refout @@ -9,7 +9,7 @@ CELL: 10.260000 10.260000 10.260000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/Spin/Fe/Fe.inpt b/tests/Spin/Fe/Fe.inpt index 1dba0aca..8f38f734 100644 --- a/tests/Spin/Fe/Fe.inpt +++ b/tests/Spin/Fe/Fe.inpt @@ -6,7 +6,7 @@ SPIN_TYP: 1 CELL: 5.42 5.42 5.42 FD_GRID: 30 30 30 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 EXCHANGE_CORRELATION: GGA ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/Spin/Fe/Fe.refout b/tests/Spin/Fe/Fe.refout index a0777d20..b8190661 100644 --- a/tests/Spin/Fe/Fe.refout +++ b/tests/Spin/Fe/Fe.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 16:53:29 * +* Date: 01-Feb-2020 Start time: 23:58:07 * *************************************************************************** Input parameters *************************************************************************** CELL: 5.420000 5.420000 5.420000 FD_GRID: 30 30 30 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 SPIN_TYP: 1 @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 0 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/Spin/Fe/Fe.out +OUTPUT_FILE: Spin/Fe/Fe.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.180667 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : ../tests/Spin/Fe/Fe.out +Output printed to : Spin/Fe/Fe.out Total number of atom types : 1 Total number of atoms : 2 Total number of electrons : 32 @@ -57,47 +57,47 @@ Estimated total memory usage : 133.07 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1846228759E+02 5.3764E+00 5.345E-02 14.294 -2 -1.1846914141E+02 5.2882E+00 2.387E-02 2.885 -3 -1.1847019779E+02 5.2568E+00 1.118E-02 2.962 -4 -1.1847046663E+02 5.3082E+00 1.277E-03 2.954 -5 -1.1847049081E+02 5.3561E+00 7.224E-04 2.957 -6 -1.1847049926E+02 5.3873E+00 1.351E-03 2.904 -7 -1.1847051587E+02 5.4277E+00 9.180E-04 2.922 -8 -1.1847053818E+02 5.5015E+00 4.822E-04 2.907 -9 -1.1847055014E+02 5.5853E+00 1.244E-04 2.907 -10 -1.1847055035E+02 5.6019E+00 3.029E-05 2.939 -11 -1.1847055028E+02 5.5898E+00 4.358E-05 2.925 -12 -1.1847055037E+02 5.6008E+00 2.000E-05 2.925 -13 -1.1847055038E+02 5.5970E+00 5.611E-06 2.940 -14 -1.1847055038E+02 5.5980E+00 1.668E-06 2.955 -15 -1.1847055038E+02 5.5977E+00 2.637E-07 3.025 +1 -1.1846228759E+02 5.3764E+00 5.345E-02 16.873 +2 -1.1846914141E+02 5.2882E+00 2.387E-02 3.518 +3 -1.1847019779E+02 5.2568E+00 1.118E-02 3.544 +4 -1.1847046663E+02 5.3082E+00 1.277E-03 3.515 +5 -1.1847049081E+02 5.3561E+00 7.224E-04 3.525 +6 -1.1847049926E+02 5.3873E+00 1.352E-03 3.505 +7 -1.1847051587E+02 5.4277E+00 9.180E-04 3.519 +8 -1.1847053818E+02 5.5015E+00 4.822E-04 3.512 +9 -1.1847055014E+02 5.5853E+00 1.244E-04 3.459 +10 -1.1847055035E+02 5.6019E+00 3.029E-05 3.497 +11 -1.1847055028E+02 5.5898E+00 4.359E-05 3.455 +12 -1.1847055037E+02 5.6008E+00 2.000E-05 3.470 +13 -1.1847055038E+02 5.5970E+00 5.611E-06 3.453 +14 -1.1847055038E+02 5.5980E+00 1.667E-06 3.436 +15 -1.1847055038E+02 5.5977E+00 2.636E-07 3.434 Total number of SCF: 15 ==================================================================== Energy ==================================================================== Free energy per atom : -1.1847055038E+02 (Ha/atom) Total free energy : -2.3694110075E+02 (Ha) -Band structure energy : -2.8179671501E+01 (Ha) +Band structure energy : -2.8179671504E+01 (Ha) Exchange correlation energy : -2.5406584166E+01 (Ha) Self and correction energy : -2.4215506791E+02 (Ha) -Entropy*kb*T : -2.6210966381E-02 (Ha) -Fermi level : 2.9733319409E-01 (Ha) -Net Magnetization : 5.5977370058E+00 -Average force : 9.0211773366E-08 (Ha/Bohr) -Maximum force : 9.0211773366E-08 (Ha/Bohr) -Time for force calculation : 0.741 (sec) +Entropy*kb*T : -2.6210966377E-02 (Ha) +Fermi level : 2.9733319401E-01 (Ha) +Net Magnetization : 5.5977370062E+00 +Average force : 9.0212752547E-08 (Ha/Bohr) +Maximum force : 9.0212752547E-08 (Ha/Bohr) +Time for force calculation : 0.753 (sec) Stress (GPa): - 12.3538608212 -0.0000153352 0.0000039110 - -0.0000153352 12.3539331306 0.0000142743 - 0.0000039110 0.0000142743 12.3539118574 -Pressure : -1.2353901936E+01 (GPa) -Maximum stress : 1.2353933131E+01 (GPa) -Time for stress calculation : 2.838 (sec) + 12.3538608400 -0.0000153342 0.0000039114 + -0.0000153342 12.3539331510 0.0000142753 + 0.0000039114 0.0000142753 12.3539118783 +Pressure : -1.2353901956E+01 (GPa) +Maximum stress : 1.2353933151E+01 (GPa) +Time for stress calculation : 2.868 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 62.940 sec +Total walltime : 73.890 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Spin/O2/O2.inpt b/tests/Spin/O2/O2.inpt index bab3f1ca..551ac7ad 100644 --- a/tests/Spin/O2/O2.inpt +++ b/tests/Spin/O2/O2.inpt @@ -4,7 +4,7 @@ CELL: 21 18 18 FD_GRID: 70 60 60 CHEB_DEGREE: 30 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D KPOINT_GRID: 1 1 1 EXCHANGE_CORRELATION: GGA ELEC_TEMP_TYPE: fermi-dirac diff --git a/tests/Spin/O2/O2.refout b/tests/Spin/O2/O2.refout index e9107db6..c6fb7f57 100644 --- a/tests/Spin/O2/O2.refout +++ b/tests/Spin/O2/O2.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 18:39:09 * +* Date: 01-Feb-2020 Start time: 23:59:27 * *************************************************************************** Input parameters *************************************************************************** CELL: 21.000000 18.000000 18.000000 FD_GRID: 70 60 60 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D SPIN_TYP: 1 ELEC_TEMP_TYPE: fermi-dirac SMEARING: 0.001000000 @@ -36,12 +36,12 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: ../tests/Spin/O2/O2.out +OUTPUT_FILE: Spin/O2/O2.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.300000 (Bohr) -Output printed to : ../tests/Spin/O2/O2.out +Output printed to : Spin/O2/O2.out Total number of atom types : 1 Total number of atoms : 2 Total number of electrons : 12 @@ -55,39 +55,39 @@ Estimated total memory usage : 1.13 GB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5908111998E+01 2.0000E+00 4.753E-02 26.042 -2 -1.5909487790E+01 2.0000E+00 3.267E-02 7.127 -3 -1.5910163920E+01 2.0000E+00 7.397E-03 6.852 -4 -1.5910239282E+01 2.0000E+00 4.534E-03 7.093 -5 -1.5910276646E+01 2.0000E+00 1.657E-03 7.134 -6 -1.5910279126E+01 2.0000E+00 8.813E-04 6.624 -7 -1.5910280036E+01 2.0000E+00 1.279E-04 6.359 -8 -1.5910280043E+01 2.0000E+00 9.249E-05 6.289 -9 -1.5910280059E+01 2.0000E+00 2.910E-05 6.258 -10 -1.5910280063E+01 2.0000E+00 1.196E-05 5.939 -11 -1.5910280065E+01 2.0000E+00 6.050E-06 5.853 -12 -1.5910280070E+01 2.0000E+00 2.878E-06 5.661 -13 -1.5910280068E+01 2.0000E+00 1.138E-06 5.210 -14 -1.5910280067E+01 2.0000E+00 5.142E-07 5.324 +1 -1.5908111998E+01 2.0000E+00 4.753E-02 37.062 +2 -1.5909487790E+01 2.0000E+00 3.267E-02 11.691 +3 -1.5910163920E+01 2.0000E+00 7.397E-03 11.377 +4 -1.5910239282E+01 2.0000E+00 4.534E-03 11.381 +5 -1.5910276646E+01 2.0000E+00 1.657E-03 11.361 +6 -1.5910279126E+01 2.0000E+00 8.813E-04 10.787 +7 -1.5910280036E+01 2.0000E+00 1.279E-04 10.199 +8 -1.5910280043E+01 2.0000E+00 9.249E-05 9.884 +9 -1.5910280059E+01 2.0000E+00 2.910E-05 9.598 +10 -1.5910280063E+01 2.0000E+00 1.196E-05 9.292 +11 -1.5910280065E+01 2.0000E+00 6.050E-06 9.263 +12 -1.5910280070E+01 2.0000E+00 2.878E-06 8.678 +13 -1.5910280068E+01 2.0000E+00 1.138E-06 8.146 +14 -1.5910280067E+01 2.0000E+00 5.142E-07 8.066 Total number of SCF: 14 ==================================================================== Energy ==================================================================== Free energy per atom : -1.5910280067E+01 (Ha/atom) -Total free energy : -3.1820560134E+01 (Ha) +Total free energy : -3.1820560135E+01 (Ha) Band structure energy : -6.6853769601E+00 (Ha) Exchange correlation energy : -6.6405299015E+00 (Ha) Self and correction energy : -6.4080753480E+01 (Ha) -Entropy*kb*T : -3.6557088855E-11 (Ha) -Fermi level : -3.1041846096E-01 (Ha) +Entropy*kb*T : -3.6554573067E-11 (Ha) +Fermi level : -3.1041838875E-01 (Ha) Net Magnetization : 1.9999999983E+00 -Average force : 1.6412275328E-01 (Ha/Bohr) -Maximum force : 1.6412275328E-01 (Ha/Bohr) -Time for force calculation : 1.706 (sec) +Average force : 1.6412275327E-01 (Ha/Bohr) +Maximum force : 1.6412275327E-01 (Ha/Bohr) +Time for force calculation : 2.047 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 121.366 sec +Total walltime : 190.756 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Spin/O2/O2.refstatic b/tests/Spin/O2/O2.refstatic index 08ba62b4..c69ebf17 100644 --- a/tests/Spin/O2/O2.refstatic +++ b/tests/Spin/O2/O2.refstatic @@ -5,5 +5,5 @@ Cartesian coordinates of atoms (Bohr): 9.0000000000 9.0000000000 9.0000000000 12.0000000000 9.0000000000 9.0000000000 Atomic forces (Ha/Bohr): - 0.1641227533 0.0000000141 0.0000000064 - -0.1641227533 -0.0000000141 -0.0000000064 + 0.1641227533 0.0000000141 0.0000000065 + -0.1641227533 -0.0000000141 -0.0000000065 diff --git a/tests/benchmarks/Al_Vacancy/Al.inpt b/tests/benchmarks/Al_Vacancy/Al.inpt index 8fec10f4..8e0487a6 100644 --- a/tests/benchmarks/Al_Vacancy/Al.inpt +++ b/tests/benchmarks/Al_Vacancy/Al.inpt @@ -2,7 +2,7 @@ CELL: 15.56 15.56 15.56 FD_GRID: 40 40 40 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PW TOL_SCF: 1e-6 ELEC_TEMP_TYPE: fd diff --git a/tests/benchmarks/Al_Vacancy/Al.refout b/tests/benchmarks/Al_Vacancy/Al.refout index aa643bbd..5f610dd6 100644 --- a/tests/benchmarks/Al_Vacancy/Al.refout +++ b/tests/benchmarks/Al_Vacancy/Al.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 00:01:24 * +* Date: 01-Feb-2020 Start time: 03:41:29 * *************************************************************************** Input parameters *************************************************************************** @@ -53,13 +53,13 @@ PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 1 PRINT_RELAXOUT: 1 -OUTPUT_FILE: Al.out +OUTPUT_FILE: Al_Vacancy/Al.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.389000 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : Al.out +Output printed to : Al_Vacancy/Al.out Total number of atom types : 1 Total number of atoms : 31 Total number of electrons : 93 @@ -73,21 +73,21 @@ Estimated total memory usage : 346.68 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0748436745E+00 1.346E-01 26.601 -2 -2.0797931011E+00 8.451E-02 9.736 -3 -2.0811882443E+00 1.880E-02 9.578 -4 -2.0813096362E+00 1.009E-02 9.616 -5 -2.0813399970E+00 4.834E-03 9.571 -6 -2.0813431612E+00 1.923E-03 9.662 -7 -2.0813440002E+00 9.724E-04 9.288 -8 -2.0813441203E+00 5.394E-04 9.309 -9 -2.0813441648E+00 2.027E-04 9.142 -10 -2.0813441679E+00 1.755E-04 9.115 -11 -2.0813441740E+00 3.732E-05 9.103 -12 -2.0813441744E+00 1.200E-05 8.867 -13 -2.0813441748E+00 3.573E-06 8.991 -14 -2.0813441729E+00 1.815E-06 8.925 -15 -2.0813441735E+00 5.105E-07 8.984 +1 -2.0748436745E+00 1.346E-01 21.216 +2 -2.0797931011E+00 8.451E-02 7.660 +3 -2.0811882443E+00 1.880E-02 7.524 +4 -2.0813096362E+00 1.009E-02 7.475 +5 -2.0813399970E+00 4.834E-03 7.377 +6 -2.0813431612E+00 1.923E-03 7.411 +7 -2.0813440002E+00 9.724E-04 7.250 +8 -2.0813441203E+00 5.394E-04 7.317 +9 -2.0813441648E+00 2.027E-04 7.285 +10 -2.0813441679E+00 1.755E-04 7.302 +11 -2.0813441740E+00 3.732E-05 7.074 +12 -2.0813441744E+00 1.200E-05 7.128 +13 -2.0813441748E+00 3.573E-06 7.059 +14 -2.0813441729E+00 1.815E-06 7.058 +15 -2.0813441735E+00 5.105E-07 6.956 Total number of SCF: 15 ==================================================================== Energy @@ -101,23 +101,23 @@ Entropy*kb*T : -2.5395834136E-02 (Ha) Fermi level : 5.0038581424E-02 (Ha) Average force : 2.6570319333E-03 (Ha/Bohr) Maximum force : 4.1070406567E-03 (Ha/Bohr) -Time for force calculation : 1.968 (sec) -Relax time : 171.703 (sec) +Time for force calculation : 1.497 (sec) +Relax time : 134.786 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0813263498E+00 1.330E-02 9.487 -2 -2.0813396242E+00 7.934E-03 9.488 -3 -2.0813468761E+00 5.416E-04 9.245 -4 -2.0813468535E+00 8.555E-04 9.296 -5 -2.0813469362E+00 1.210E-04 9.423 -6 -2.0813469390E+00 1.969E-05 9.271 -7 -2.0813469363E+00 3.923E-05 9.209 -8 -2.0813469387E+00 2.114E-05 9.167 -9 -2.0813469386E+00 3.784E-06 9.122 -10 -2.0813469385E+00 1.104E-06 8.846 -11 -2.0813469387E+00 5.072E-07 8.767 +1 -2.0813263498E+00 1.330E-02 7.431 +2 -2.0813396242E+00 7.934E-03 7.431 +3 -2.0813468761E+00 5.416E-04 7.286 +4 -2.0813468535E+00 8.555E-04 7.236 +5 -2.0813469362E+00 1.210E-04 7.285 +6 -2.0813469390E+00 1.969E-05 7.116 +7 -2.0813469363E+00 3.923E-05 7.081 +8 -2.0813469387E+00 2.114E-05 6.993 +9 -2.0813469386E+00 3.784E-06 7.087 +10 -2.0813469385E+00 1.104E-06 7.124 +11 -2.0813469387E+00 5.072E-07 7.074 Total number of SCF: 11 ==================================================================== Energy @@ -131,25 +131,25 @@ Entropy*kb*T : -2.5381288000E-02 (Ha) Fermi level : 5.0025552597E-02 (Ha) Average force : 2.6518729453E-03 (Ha/Bohr) Maximum force : 4.1036205761E-03 (Ha/Bohr) -Time for force calculation : 1.623 (sec) -Relax time : 104.849 (sec) +Time for force calculation : 1.410 (sec) +Relax time : 82.370 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0536340864E+00 4.587E-01 10.774 -2 -2.0698446355E+00 3.090E-01 10.775 -3 -2.0811554653E+00 4.365E-02 9.518 -4 -2.0796785168E+00 1.234E-01 9.524 -5 -2.0814438574E+00 8.008E-03 9.610 -6 -2.0814514294E+00 3.565E-03 9.409 -7 -2.0814535864E+00 8.652E-04 9.326 -8 -2.0814534268E+00 1.686E-03 9.165 -9 -2.0814537777E+00 2.719E-04 9.233 -10 -2.0814537874E+00 1.018E-04 9.293 -11 -2.0814537883E+00 5.976E-05 9.093 -12 -2.0814537890E+00 6.638E-06 9.154 -13 -2.0814537882E+00 6.086E-07 9.020 +1 -2.0536340864E+00 4.587E-01 9.186 +2 -2.0698446355E+00 3.090E-01 9.186 +3 -2.0811554653E+00 4.365E-02 7.739 +4 -2.0796785168E+00 1.234E-01 7.832 +5 -2.0814438574E+00 8.008E-03 7.807 +6 -2.0814514294E+00 3.565E-03 7.779 +7 -2.0814535864E+00 8.652E-04 7.703 +8 -2.0814534268E+00 1.686E-03 7.692 +9 -2.0814537777E+00 2.719E-04 7.598 +10 -2.0814537874E+00 1.018E-04 7.608 +11 -2.0814537883E+00 5.976E-05 7.499 +12 -2.0814537890E+00 6.638E-06 7.507 +13 -2.0814537882E+00 6.086E-07 7.406 Total number of SCF: 13 ==================================================================== Energy @@ -163,37 +163,37 @@ Entropy*kb*T : -2.4784753019E-02 (Ha) Fermi level : 4.9462644031E-02 (Ha) Average force : 2.4558339965E-03 (Ha/Bohr) Maximum force : 3.9980017456E-03 (Ha/Bohr) -Time for force calculation : 1.545 (sec) -Relax time : 126.918 (sec) +Time for force calculation : 1.251 (sec) +Relax time : 104.832 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.5663930371E-01 1.123E+00 9.902 -2 -9.3763076838E-01 1.078E+00 9.902 -3 -1.7269659653E+00 9.883E-01 9.557 -4 -2.0204564934E+00 5.870E-01 9.658 -5 -1.9913372545E+00 6.812E-01 9.767 -6 -2.0581292218E+00 4.163E-01 9.469 -7 -2.0701319354E+00 2.972E-01 10.744 -8 -2.0735493509E+00 2.507E-01 9.432 -9 -2.0812467582E+00 5.092E-02 9.539 -10 -2.0812515303E+00 5.068E-02 9.451 -11 -2.0812907602E+00 4.683E-02 9.486 -12 -2.0815404925E+00 9.845E-03 9.316 -13 -2.0815503619E+00 4.520E-03 9.406 -14 -2.0815542194E+00 9.674E-04 9.343 -15 -2.0815543746E+00 5.277E-04 9.367 -16 -2.0815544243E+00 8.463E-05 9.195 -17 -2.0815544233E+00 1.328E-04 8.999 -18 -2.0815544258E+00 1.234E-05 9.061 -19 -2.0815544252E+00 8.459E-06 8.871 -20 -2.0815544260E+00 5.198E-06 8.852 -21 -2.0815544260E+00 3.716E-06 8.772 -22 -2.0815544249E+00 3.727E-06 8.636 -23 -2.0815544258E+00 1.340E-06 8.704 -24 -2.0815544248E+00 1.077E-06 8.558 -25 -2.0815544261E+00 2.043E-07 8.547 +1 -3.5663930371E-01 1.123E+00 8.208 +2 -9.3763076838E-01 1.078E+00 8.209 +3 -1.7269659653E+00 9.883E-01 7.969 +4 -2.0204564934E+00 5.870E-01 8.038 +5 -1.9913372545E+00 6.812E-01 7.990 +6 -2.0581292218E+00 4.163E-01 7.853 +7 -2.0701319354E+00 2.972E-01 8.853 +8 -2.0735493509E+00 2.507E-01 7.909 +9 -2.0812467582E+00 5.092E-02 7.743 +10 -2.0812515303E+00 5.068E-02 7.834 +11 -2.0812907602E+00 4.683E-02 7.771 +12 -2.0815404925E+00 9.845E-03 7.833 +13 -2.0815503619E+00 4.520E-03 8.041 +14 -2.0815542194E+00 9.674E-04 8.011 +15 -2.0815543746E+00 5.277E-04 8.050 +16 -2.0815544243E+00 8.463E-05 7.605 +17 -2.0815544233E+00 1.328E-04 7.272 +18 -2.0815544258E+00 1.234E-05 7.305 +19 -2.0815544252E+00 8.459E-06 7.415 +20 -2.0815544260E+00 5.198E-06 7.851 +21 -2.0815544260E+00 3.716E-06 7.696 +22 -2.0815544249E+00 3.727E-06 7.604 +23 -2.0815544258E+00 1.340E-06 7.761 +24 -2.0815544248E+00 1.077E-06 7.695 +25 -2.0815544261E+00 2.043E-07 7.574 Total number of SCF: 25 ==================================================================== Energy @@ -207,26 +207,26 @@ Entropy*kb*T : -2.3987541563E-02 (Ha) Fermi level : 4.8781394053E-02 (Ha) Average force : 2.2604272041E-03 (Ha/Bohr) Maximum force : 3.9369324006E-03 (Ha/Bohr) -Time for force calculation : 1.564 (sec) -Relax time : 234.374 (sec) +Time for force calculation : 1.364 (sec) +Relax time : 198.195 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0637054571E+00 3.689E-01 9.677 -2 -2.0759138032E+00 2.163E-01 9.678 -3 -2.0816278325E+00 1.166E-02 9.315 -4 -2.0816468792E+00 3.814E-03 9.378 -5 -2.0816490888E+00 2.215E-03 9.371 -6 -2.0816489186E+00 2.603E-03 9.299 -7 -2.0816497303E+00 5.075E-04 9.445 -8 -2.0816497611E+00 6.539E-05 9.033 -9 -2.0816497598E+00 1.241E-04 9.271 -10 -2.0816497615E+00 2.111E-05 9.216 -11 -2.0816497619E+00 9.865E-06 9.368 -12 -2.0816497616E+00 3.878E-06 8.987 -13 -2.0816497617E+00 2.880E-06 8.925 -14 -2.0816497617E+00 2.156E-07 8.922 +1 -2.0637054571E+00 3.689E-01 8.403 +2 -2.0759138032E+00 2.163E-01 8.403 +3 -2.0816278325E+00 1.166E-02 8.149 +4 -2.0816468792E+00 3.814E-03 8.154 +5 -2.0816490888E+00 2.215E-03 8.045 +6 -2.0816489186E+00 2.603E-03 7.915 +7 -2.0816497303E+00 5.075E-04 7.970 +8 -2.0816497611E+00 6.539E-05 7.802 +9 -2.0816497598E+00 1.241E-04 7.702 +10 -2.0816497615E+00 2.111E-05 7.735 +11 -2.0816497619E+00 9.865E-06 7.755 +12 -2.0816497616E+00 3.878E-06 7.742 +13 -2.0816497617E+00 2.880E-06 7.698 +14 -2.0816497617E+00 2.156E-07 7.536 Total number of SCF: 14 ==================================================================== Energy @@ -240,25 +240,25 @@ Entropy*kb*T : -2.2934036484E-02 (Ha) Fermi level : 4.7971496629E-02 (Ha) Average force : 2.0681746501E-03 (Ha/Bohr) Maximum force : 3.8866166723E-03 (Ha/Bohr) -Time for force calculation : 1.497 (sec) -Relax time : 132.277 (sec) +Time for force calculation : 1.260 (sec) +Relax time : 112.771 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0730446895E+00 2.641E-01 10.025 -2 -2.0790205909E+00 1.504E-01 10.026 -3 -2.0817321527E+00 6.681E-03 9.738 -4 -2.0817391375E+00 2.528E-03 9.905 -5 -2.0817402666E+00 1.399E-03 9.569 -6 -2.0817401239E+00 1.845E-03 9.623 -7 -2.0817405386E+00 2.445E-04 9.597 -8 -2.0817405454E+00 9.713E-05 9.515 -9 -2.0817405459E+00 3.232E-05 9.274 -10 -2.0817405457E+00 5.402E-06 9.199 -11 -2.0817405467E+00 7.168E-06 9.267 -12 -2.0817405462E+00 2.173E-06 9.014 -13 -2.0817405463E+00 5.428E-07 9.076 +1 -2.0730446895E+00 2.641E-01 8.288 +2 -2.0790205909E+00 1.504E-01 8.289 +3 -2.0817321527E+00 6.681E-03 8.129 +4 -2.0817391375E+00 2.528E-03 7.992 +5 -2.0817402666E+00 1.399E-03 7.952 +6 -2.0817401239E+00 1.845E-03 7.893 +7 -2.0817405386E+00 2.445E-04 7.859 +8 -2.0817405454E+00 9.713E-05 7.339 +9 -2.0817405459E+00 3.232E-05 7.214 +10 -2.0817405457E+00 5.402E-06 7.146 +11 -2.0817405467E+00 7.168E-06 7.134 +12 -2.0817405462E+00 2.173E-06 7.057 +13 -2.0817405463E+00 5.428E-07 7.071 Total number of SCF: 13 ==================================================================== Energy @@ -272,25 +272,25 @@ Entropy*kb*T : -2.1624127302E-02 (Ha) Fermi level : 4.7041675421E-02 (Ha) Average force : 1.8847000301E-03 (Ha/Bohr) Maximum force : 3.7989491631E-03 (Ha/Bohr) -Time for force calculation : 1.469 (sec) -Relax time : 125.942 (sec) +Time for force calculation : 1.125 (sec) +Relax time : 100.680 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0786358431E+00 1.620E-01 10.131 -2 -2.0808251401E+00 9.098E-02 10.132 -3 -2.0818211611E+00 4.795E-03 9.613 -4 -2.0818253749E+00 2.362E-03 9.569 -5 -2.0818263643E+00 6.180E-04 9.406 -6 -2.0818263546E+00 8.417E-04 9.312 -7 -2.0818264339E+00 3.023E-04 9.255 -8 -2.0818264450E+00 4.640E-05 9.256 -9 -2.0818264452E+00 1.891E-05 9.112 -10 -2.0818264452E+00 3.738E-06 9.163 -11 -2.0818264454E+00 1.821E-06 9.092 -12 -2.0818264452E+00 1.928E-06 8.719 -13 -2.0818264455E+00 3.875E-07 8.611 +1 -2.0786358431E+00 1.620E-01 7.872 +2 -2.0808251401E+00 9.098E-02 7.873 +3 -2.0818211611E+00 4.795E-03 7.629 +4 -2.0818253749E+00 2.362E-03 7.608 +5 -2.0818263643E+00 6.180E-04 7.498 +6 -2.0818263546E+00 8.417E-04 7.460 +7 -2.0818264339E+00 3.023E-04 7.426 +8 -2.0818264450E+00 4.640E-05 7.453 +9 -2.0818264452E+00 1.891E-05 7.334 +10 -2.0818264452E+00 3.738E-06 7.409 +11 -2.0818264454E+00 1.821E-06 7.439 +12 -2.0818264452E+00 1.928E-06 7.228 +13 -2.0818264455E+00 3.875E-07 7.174 Total number of SCF: 13 ==================================================================== Energy @@ -304,25 +304,25 @@ Entropy*kb*T : -2.0158214775E-02 (Ha) Fermi level : 4.6033606563E-02 (Ha) Average force : 1.7116262210E-03 (Ha/Bohr) Maximum force : 3.6093639860E-03 (Ha/Bohr) -Time for force calculation : 1.364 (sec) -Relax time : 123.247 (sec) +Time for force calculation : 1.116 (sec) +Relax time : 99.167 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0809650365E+00 8.623E-02 9.648 -2 -2.0815932592E+00 4.904E-02 9.649 -3 -2.0819012135E+00 4.412E-03 9.267 -4 -2.0819049046E+00 1.819E-03 9.364 -5 -2.0819054626E+00 3.369E-04 9.228 -6 -2.0819054851E+00 2.411E-04 9.280 -7 -2.0819054910E+00 1.222E-04 9.027 -8 -2.0819054929E+00 1.780E-05 9.263 -9 -2.0819054930E+00 1.605E-05 9.150 -10 -2.0819054930E+00 3.017E-06 9.227 -11 -2.0819054930E+00 1.281E-06 9.069 -12 -2.0819054930E+00 1.454E-06 9.098 -13 -2.0819054928E+00 3.380E-07 9.018 +1 -2.0809650365E+00 8.623E-02 7.780 +2 -2.0815932592E+00 4.904E-02 7.781 +3 -2.0819012135E+00 4.412E-03 7.523 +4 -2.0819049046E+00 1.819E-03 7.572 +5 -2.0819054626E+00 3.369E-04 7.398 +6 -2.0819054851E+00 2.411E-04 7.412 +7 -2.0819054910E+00 1.222E-04 7.333 +8 -2.0819054929E+00 1.780E-05 7.314 +9 -2.0819054930E+00 1.605E-05 7.304 +10 -2.0819054930E+00 3.017E-06 7.207 +11 -2.0819054930E+00 1.281E-06 7.238 +12 -2.0819054930E+00 1.454E-06 7.158 +13 -2.0819054928E+00 3.380E-07 7.142 Total number of SCF: 13 ==================================================================== Energy @@ -336,26 +336,26 @@ Entropy*kb*T : -1.8741470378E-02 (Ha) Fermi level : 4.5020110319E-02 (Ha) Average force : 1.5376116731E-03 (Ha/Bohr) Maximum force : 3.2484550430E-03 (Ha/Bohr) -Time for force calculation : 1.452 (sec) -Relax time : 122.671 (sec) +Time for force calculation : 1.126 (sec) +Relax time : 97.798 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0792730764E+00 1.502E-01 10.056 -2 -2.0811251274E+00 8.460E-02 10.057 -3 -2.0819695482E+00 3.725E-03 9.707 -4 -2.0819724006E+00 2.020E-03 9.724 -5 -2.0819732921E+00 1.025E-03 9.432 -6 -2.0819732309E+00 1.355E-03 9.351 -7 -2.0819734426E+00 3.783E-04 9.418 -8 -2.0819734600E+00 3.260E-05 9.410 -9 -2.0819734596E+00 5.124E-05 9.185 -10 -2.0819734597E+00 6.537E-06 9.118 -11 -2.0819734604E+00 4.640E-06 9.020 -12 -2.0819734597E+00 2.105E-06 8.879 -13 -2.0819734601E+00 1.198E-06 8.822 -14 -2.0819734601E+00 3.263E-07 8.898 +1 -2.0792730764E+00 1.502E-01 7.816 +2 -2.0811251274E+00 8.460E-02 7.817 +3 -2.0819695482E+00 3.725E-03 7.576 +4 -2.0819724006E+00 2.020E-03 7.565 +5 -2.0819732921E+00 1.025E-03 7.429 +6 -2.0819732309E+00 1.355E-03 7.428 +7 -2.0819734426E+00 3.783E-04 7.547 +8 -2.0819734600E+00 3.260E-05 7.466 +9 -2.0819734596E+00 5.124E-05 7.300 +10 -2.0819734597E+00 6.537E-06 7.236 +11 -2.0819734604E+00 4.640E-06 7.253 +12 -2.0819734597E+00 2.105E-06 7.224 +13 -2.0819734601E+00 1.198E-06 7.204 +14 -2.0819734601E+00 3.263E-07 7.178 Total number of SCF: 14 ==================================================================== Energy @@ -369,33 +369,33 @@ Entropy*kb*T : -1.7608690454E-02 (Ha) Fermi level : 4.4063314095E-02 (Ha) Average force : 1.3303674406E-03 (Ha/Bohr) Maximum force : 2.6727893685E-03 (Ha/Bohr) -Time for force calculation : 1.411 (sec) -Relax time : 132.903 (sec) +Time for force calculation : 1.112 (sec) +Relax time : 105.727 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2148969765E+00 1.056E+00 9.828 -2 -1.5911568537E+00 9.874E-01 9.829 -3 -1.9716672835E+00 7.407E-01 9.462 -4 -2.0735153393E+00 2.560E-01 9.692 -5 -2.0750710891E+00 2.241E-01 9.434 -6 -2.0818036430E+00 3.874E-02 9.410 -7 -2.0819469982E+00 2.310E-02 9.410 -8 -2.0820032892E+00 1.291E-02 9.190 -9 -2.0819715216E+00 2.127E-02 9.351 -10 -2.0820254029E+00 2.752E-03 9.185 -11 -2.0820259333E+00 2.227E-03 9.261 -12 -2.0820264536E+00 8.023E-04 9.215 -13 -2.0820265432E+00 1.761E-04 9.167 -14 -2.0820265500E+00 3.870E-05 9.009 -15 -2.0820265497E+00 3.850E-05 8.933 -16 -2.0820265494E+00 1.877E-05 8.768 -17 -2.0820265494E+00 6.140E-06 8.853 -18 -2.0820265490E+00 3.047E-06 8.892 -19 -2.0820265491E+00 2.273E-06 8.738 -20 -2.0820265494E+00 1.419E-06 8.615 -21 -2.0820265496E+00 5.435E-07 9.126 +1 -1.2148969765E+00 1.056E+00 7.910 +2 -1.5911568537E+00 9.874E-01 7.910 +3 -1.9716672835E+00 7.407E-01 7.722 +4 -2.0735153393E+00 2.560E-01 7.775 +5 -2.0750710891E+00 2.241E-01 7.675 +6 -2.0818036430E+00 3.874E-02 7.581 +7 -2.0819469982E+00 2.310E-02 7.635 +8 -2.0820032892E+00 1.291E-02 7.524 +9 -2.0819715216E+00 2.127E-02 7.578 +10 -2.0820254029E+00 2.752E-03 7.516 +11 -2.0820259333E+00 2.227E-03 7.529 +12 -2.0820264536E+00 8.023E-04 7.474 +13 -2.0820265432E+00 1.761E-04 7.430 +14 -2.0820265500E+00 3.870E-05 7.403 +15 -2.0820265497E+00 3.850E-05 7.293 +16 -2.0820265494E+00 1.877E-05 7.223 +17 -2.0820265494E+00 6.140E-06 7.213 +18 -2.0820265490E+00 3.047E-06 7.220 +19 -2.0820265491E+00 2.273E-06 7.157 +20 -2.0820265494E+00 1.419E-06 7.135 +21 -2.0820265496E+00 5.435E-07 7.096 Total number of SCF: 21 ==================================================================== Energy @@ -409,26 +409,26 @@ Entropy*kb*T : -1.6889142567E-02 (Ha) Fermi level : 4.3155193430E-02 (Ha) Average force : 1.0330949272E-03 (Ha/Bohr) Maximum force : 1.9053524443E-03 (Ha/Bohr) -Time for force calculation : 1.567 (sec) -Relax time : 195.985 (sec) +Time for force calculation : 1.120 (sec) +Relax time : 158.524 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0800299499E+00 1.260E-01 10.189 -2 -2.0813656850E+00 7.279E-02 10.189 -3 -2.0820476880E+00 7.514E-03 9.698 -4 -2.0820594192E+00 3.482E-03 9.933 -5 -2.0820615823E+00 1.010E-03 10.042 -6 -2.0820617735E+00 5.514E-04 9.820 -7 -2.0820618018E+00 3.379E-04 9.332 -8 -2.0820618169E+00 3.946E-05 9.263 -9 -2.0820618172E+00 2.210E-05 9.131 -10 -2.0820618174E+00 9.408E-06 9.191 -11 -2.0820618170E+00 4.915E-06 8.919 -12 -2.0820618169E+00 1.498E-06 8.930 -13 -2.0820618174E+00 1.546E-06 8.705 -14 -2.0820618171E+00 5.107E-07 8.731 +1 -2.0800299499E+00 1.260E-01 7.845 +2 -2.0813656850E+00 7.279E-02 7.845 +3 -2.0820476880E+00 7.514E-03 7.590 +4 -2.0820594192E+00 3.482E-03 7.593 +5 -2.0820615823E+00 1.010E-03 7.504 +6 -2.0820617735E+00 5.514E-04 7.448 +7 -2.0820618018E+00 3.379E-04 7.402 +8 -2.0820618169E+00 3.946E-05 7.461 +9 -2.0820618172E+00 2.210E-05 7.365 +10 -2.0820618174E+00 9.408E-06 7.300 +11 -2.0820618170E+00 4.915E-06 7.230 +12 -2.0820618169E+00 1.498E-06 7.192 +13 -2.0820618174E+00 1.546E-06 7.195 +14 -2.0820618171E+00 5.107E-07 7.170 Total number of SCF: 14 ==================================================================== Energy @@ -442,24 +442,24 @@ Entropy*kb*T : -1.6525570061E-02 (Ha) Fermi level : 4.2218855662E-02 (Ha) Average force : 5.8551572479E-04 (Ha/Bohr) Maximum force : 1.0266276315E-03 (Ha/Bohr) -Time for force calculation : 2.750 (sec) -Relax time : 136.166 (sec) +Time for force calculation : 2.248 (sec) +Relax time : 107.595 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.0797968792E+00 1.333E-01 9.748 -2 -2.0812983672E+00 7.696E-02 9.749 -3 -2.0820603575E+00 7.516E-03 9.316 -4 -2.0820708812E+00 3.487E-03 9.386 -5 -2.0820727781E+00 8.704E-04 9.273 -6 -2.0820729248E+00 4.849E-04 9.229 -7 -2.0820729481E+00 2.777E-04 9.150 -8 -2.0820729573E+00 9.848E-05 9.216 -9 -2.0820729585E+00 3.414E-05 9.170 -10 -2.0820729587E+00 7.597E-06 9.004 -11 -2.0820729586E+00 5.950E-06 8.975 -12 -2.0820729587E+00 6.533E-07 9.243 +1 -2.0797968792E+00 1.333E-01 7.809 +2 -2.0812983672E+00 7.696E-02 7.809 +3 -2.0820603575E+00 7.516E-03 7.637 +4 -2.0820708812E+00 3.487E-03 7.646 +5 -2.0820727781E+00 8.704E-04 7.530 +6 -2.0820729248E+00 4.849E-04 7.521 +7 -2.0820729481E+00 2.777E-04 7.598 +8 -2.0820729573E+00 9.848E-05 7.419 +9 -2.0820729585E+00 3.414E-05 7.367 +10 -2.0820729587E+00 7.597E-06 7.489 +11 -2.0820729586E+00 5.950E-06 7.250 +12 -2.0820729587E+00 6.533E-07 7.293 Total number of SCF: 12 ==================================================================== Energy @@ -473,12 +473,12 @@ Entropy*kb*T : -1.6402158476E-02 (Ha) Fermi level : 4.1605304416E-02 (Ha) Average force : 2.2860300697E-04 (Ha/Bohr) Maximum force : 4.2647872209E-04 (Ha/Bohr) -Time for force calculation : 1.381 (sec) -Relax time : 113.777 (sec) +Time for force calculation : 1.188 (sec) +Relax time : 92.553 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1723.149 sec +Total walltime : 1397.027 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/Au_13/Au_13.inpt b/tests/benchmarks/Au_13/Au_13.inpt index 70c2e7a8..c32546c8 100644 --- a/tests/benchmarks/Au_13/Au_13.inpt +++ b/tests/benchmarks/Au_13/Au_13.inpt @@ -1,7 +1,6 @@ CELL: 40.2 40.2 40.2 FD_GRID: 134 134 134 -# BC: D D D -BOUNDARY_CONDITION: 1 +BC: D D D EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd #SMEARING: 0.003674932 diff --git a/tests/benchmarks/Au_13/Au_13.refout b/tests/benchmarks/Au_13/Au_13.refout index ab6da5ff..1021ac45 100644 --- a/tests/benchmarks/Au_13/Au_13.refout +++ b/tests/benchmarks/Au_13/Au_13.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 22:00:25 * +* Date: 01-Feb-2020 Start time: 04:05:36 * *************************************************************************** Input parameters *************************************************************************** CELL: 40.200000 40.200000 40.200000 FD_GRID: 134 134 134 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D ELEC_TEMP_TYPE: fermi-dirac SMEARING: 0.003674932 CHEB_DEGREE: 25 @@ -35,12 +35,12 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: Au_13.out +OUTPUT_FILE: Au_13/Au_13.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.300000 (Bohr) -Output printed to : Au_13.out +Output printed to : Au_13/Au_13.out Total number of atom types : 1 Total number of atoms : 13 Total number of electrons : 247 @@ -54,28 +54,28 @@ Estimated total memory usage : 19.31 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.3735169659E+02 1.588E-01 1847.692 -2 -1.3740145871E+02 6.636E-02 738.469 -3 -1.3740918986E+02 3.844E-02 746.878 -4 -1.3741034241E+02 3.763E-02 724.800 -5 -1.3741090957E+02 3.028E-02 720.302 -6 -1.3741095571E+02 2.806E-02 705.001 -7 -1.3741093626E+02 1.352E-02 686.109 -8 -1.3741106740E+02 7.996E-03 695.666 -9 -1.3741108676E+02 7.615E-03 715.399 -10 -1.3741108877E+02 4.994E-03 714.886 -11 -1.3741108999E+02 2.074E-03 684.903 -12 -1.3741108979E+02 2.054E-03 684.194 -13 -1.3741108968E+02 1.897E-03 684.297 -14 -1.3741108973E+02 1.305E-03 664.459 -15 -1.3741108995E+02 1.219E-03 670.773 -16 -1.3741108990E+02 7.288E-04 654.726 -17 -1.3741108961E+02 3.433E-04 669.106 -18 -1.3741109058E+02 1.074E-04 680.863 -19 -1.3741109048E+02 6.566E-05 663.923 -20 -1.3741109007E+02 3.381E-05 639.957 -21 -1.3741109032E+02 1.024E-05 639.085 -22 -1.3741109031E+02 6.601E-06 633.023 +1 -1.3735169659E+02 1.588E-01 1537.256 +2 -1.3740145871E+02 6.636E-02 598.968 +3 -1.3740918986E+02 3.844E-02 599.825 +4 -1.3741034241E+02 3.763E-02 584.432 +5 -1.3741090957E+02 3.028E-02 584.163 +6 -1.3741095571E+02 2.806E-02 573.076 +7 -1.3741093626E+02 1.352E-02 561.290 +8 -1.3741106740E+02 7.996E-03 566.930 +9 -1.3741108676E+02 7.615E-03 574.166 +10 -1.3741108877E+02 4.994E-03 562.581 +11 -1.3741108999E+02 2.074E-03 547.997 +12 -1.3741108979E+02 2.054E-03 554.866 +13 -1.3741108968E+02 1.897E-03 556.431 +14 -1.3741108973E+02 1.305E-03 540.536 +15 -1.3741108995E+02 1.219E-03 543.835 +16 -1.3741108990E+02 7.288E-04 533.525 +17 -1.3741108961E+02 3.433E-04 542.340 +18 -1.3741109058E+02 1.074E-04 548.314 +19 -1.3741109048E+02 6.566E-05 542.484 +20 -1.3741109007E+02 3.381E-05 521.482 +21 -1.3741109032E+02 1.024E-05 523.538 +22 -1.3741109031E+02 6.601E-06 519.353 Total number of SCF: 22 ==================================================================== Energy @@ -89,11 +89,11 @@ Entropy*kb*T : -2.5477216926E-02 (Ha) Fermi level : -1.9742097170E-01 (Ha) Average force : 3.5538279639E-02 (Ha/Bohr) Maximum force : 3.8521470592E-02 (Ha/Bohr) -Time for force calculation : 30.746 (sec) +Time for force calculation : 25.314 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 17143.271 sec +Total walltime : 13924.013 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/Au_FCC/Au.inpt b/tests/benchmarks/Au_FCC/Au.inpt index 7c3c9a43..b2777f3e 100644 --- a/tests/benchmarks/Au_FCC/Au.inpt +++ b/tests/benchmarks/Au_FCC/Au.inpt @@ -4,8 +4,7 @@ LATVEC: 0.707106781186547 0.0 0.707106781186547 CELL: 5.44 5.44 5.44 FD_GRID: 40 40 40 -# BC: D D D -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PW MIXING_VARIABLE: density ELEC_TEMP_TYPE: gaussian diff --git a/tests/benchmarks/Au_FCC/Au.refout b/tests/benchmarks/Au_FCC/Au.refout index 46d20c8b..f1792f0d 100644 --- a/tests/benchmarks/Au_FCC/Au.refout +++ b/tests/benchmarks/Au_FCC/Au.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 21:59:43 * +* Date: 01-Feb-2020 Start time: 07:57:02 * *************************************************************************** Input parameters *************************************************************************** @@ -13,7 +13,7 @@ LATVEC: 0.707106781186547 0.000000000000000 0.707106781186547 FD_GRID: 40 40 40 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian @@ -41,13 +41,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: Au.out +OUTPUT_FILE: Au_FCC/Au.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.136000 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : Au.out +Output printed to : Au_FCC/Au.out Total number of atom types : 1 Total number of atoms : 1 Total number of electrons : 19 @@ -61,14 +61,14 @@ Estimated total memory usage : 256.84 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.3787971246E+02 2.590E-02 52.608 -2 -1.3787861556E+02 1.714E-02 22.905 -3 -1.3787827004E+02 3.651E-03 22.502 -4 -1.3787821721E+02 3.245E-04 21.403 -5 -1.3787821742E+02 1.675E-04 19.958 -6 -1.3787821748E+02 9.530E-06 19.897 -7 -1.3787821748E+02 2.442E-06 19.152 -8 -1.3787821746E+02 1.945E-07 19.113 +1 -1.3787971246E+02 2.590E-02 38.145 +2 -1.3787861556E+02 1.714E-02 16.369 +3 -1.3787827004E+02 3.651E-03 16.386 +4 -1.3787821721E+02 3.245E-04 15.945 +5 -1.3787821742E+02 1.675E-04 15.020 +6 -1.3787821748E+02 9.530E-06 14.918 +7 -1.3787821748E+02 2.442E-06 14.367 +8 -1.3787821746E+02 1.945E-07 14.309 Total number of SCF: 8 ==================================================================== Energy @@ -82,11 +82,11 @@ Entropy*kb*T : -1.7079611122E-02 (Ha) Fermi level : 3.5520295167E-01 (Ha) Average force : 0.0000000000E+00 (Ha/Bohr) Maximum force : 0.0000000000E+00 (Ha/Bohr) -Time for force calculation : 4.686 (sec) +Time for force calculation : 3.913 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 253.443 sec +Total walltime : 186.575 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/BaTiO3/BaTiO3.refout b/tests/benchmarks/BaTiO3/BaTiO3.refout index 21a9fcf7..4136d8fb 100644 --- a/tests/benchmarks/BaTiO3/BaTiO3.refout +++ b/tests/benchmarks/BaTiO3/BaTiO3.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 21:59:57 * +* Date: 01-Feb-2020 Start time: 07:59:56 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.630000 7.630000 7.630000 FD_GRID: 40 40 40 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3.out +OUTPUT_FILE: BaTiO3/BaTiO3.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.190750 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3.out +Output printed to : BaTiO3/BaTiO3.out Total number of atom types : 3 Total number of atoms : 5 Total number of electrons : 40 @@ -67,17 +67,17 @@ Estimated total memory usage : 235.35 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6130220685E+01 1.747E-01 16.089 -2 -2.6247869484E+01 7.370E-02 6.007 -3 -2.6260577555E+01 2.602E-02 5.775 -4 -2.6262015697E+01 1.405E-02 5.734 -5 -2.6262644795E+01 7.541E-03 5.490 -6 -2.6262838257E+01 2.925E-03 5.522 -7 -2.6262866841E+01 9.129E-04 5.440 -8 -2.6262869523E+01 3.276E-04 5.437 -9 -2.6262870060E+01 8.138E-05 5.214 -10 -2.6262870205E+01 2.712E-05 5.280 -11 -2.6262870173E+01 8.198E-06 5.151 +1 -2.6130220685E+01 1.747E-01 10.824 +2 -2.6247869484E+01 7.370E-02 4.074 +3 -2.6260577555E+01 2.602E-02 4.049 +4 -2.6262015697E+01 1.405E-02 4.096 +5 -2.6262644795E+01 7.541E-03 3.946 +6 -2.6262838257E+01 2.925E-03 3.934 +7 -2.6262866841E+01 9.129E-04 3.872 +8 -2.6262869523E+01 3.276E-04 3.876 +9 -2.6262870060E+01 8.138E-05 3.817 +10 -2.6262870205E+01 2.712E-05 3.789 +11 -2.6262870173E+01 8.198E-06 3.707 Total number of SCF: 11 ==================================================================== Energy @@ -91,11 +91,11 @@ Entropy*kb*T : -5.7427157573E-10 (Ha) Fermi level : 2.8506563761E-01 (Ha) Average force : 1.2248774593E-01 (Ha/Bohr) Maximum force : 2.7194128429E-01 (Ha/Bohr) -Time for force calculation : 2.205 (sec) +Time for force calculation : 1.311 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 85.584 sec +Total walltime : 57.516 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/CO/CO.inpt b/tests/benchmarks/CO/CO.inpt index 8fdbf4c4..ad4a77fd 100644 --- a/tests/benchmarks/CO/CO.inpt +++ b/tests/benchmarks/CO/CO.inpt @@ -1,7 +1,7 @@ # Test: CO # CELL: 17.8 18 18.2 FD_GRID: 90 90 90 -BOUNDARY_CONDITION: 1 +BC: D D D EXCHANGE_CORRELATION: LDA_PW MIXING_VARIABLE: potential MIXING_PRECOND: kerker diff --git a/tests/benchmarks/CO/CO.refgeopt b/tests/benchmarks/CO/CO.refgeopt index f0fb49f9..f6c03193 100644 --- a/tests/benchmarks/CO/CO.refgeopt +++ b/tests/benchmarks/CO/CO.refgeopt @@ -3,82 +3,82 @@ 9.9753525250E+00 9.0000000000E+00 9.0000000000E+00 8.0246474750E+00 9.0000000000E+00 9.0000000000E+00 :F: - 2.8357625613E-01 1.1535620049E-06 9.6792741476E-07 - -2.8357625613E-01 -1.1535620049E-06 -9.6792741476E-07 + 2.8357625627E-01 1.1535455748E-06 9.6791681901E-07 + -2.8357625627E-01 -1.1535455748E-06 -9.6791681901E-07 :RELAXSTEP: 2 :R: 1.0108290655E+01 9.0000005408E+00 9.0000004538E+00 - 7.8917093448E+00 8.9999994592E+00 8.9999995462E+00 + 7.8917093447E+00 8.9999994592E+00 8.9999995462E+00 :F: - -9.8717223628E-02 -3.9730509591E-07 -1.3968236976E-06 - 9.8717223628E-02 3.9730509591E-07 1.3968236976E-06 + -9.8717220925E-02 -3.9731215933E-07 -1.3968129515E-06 + 9.8717220925E-02 3.9731215933E-07 1.3968129515E-06 :RELAXSTEP: 3 :R: - 1.0096721207E+01 9.0000004942E+00 9.0000002901E+00 - 7.9032787929E+00 8.9999995058E+00 8.9999997099E+00 + 1.0096721207E+01 9.0000004942E+00 9.0000002900E+00 + 7.9032787925E+00 8.9999995058E+00 8.9999997100E+00 :F: - -7.8320677911E-02 9.1827862094E-08 -2.2539921529E-06 - 7.8320677911E-02 -9.1827862094E-08 2.2539921529E-06 + -7.8320678680E-02 9.1824036829E-08 -2.2539914493E-06 + 7.8320678680E-02 -9.1824036829E-08 2.2539914493E-06 :RELAXSTEP: 4 :R: - 1.0066793726E+01 9.0000004752E+00 8.9999995811E+00 - 7.9332062739E+00 8.9999995248E+00 9.0000004189E+00 + 1.0066793727E+01 9.0000004752E+00 8.9999995811E+00 + 7.9332062734E+00 8.9999995248E+00 9.0000004189E+00 :F: - -1.6300100570E-02 -3.6400731160E-08 -1.8143505709E-06 - 1.6300100570E-02 3.6400731160E-08 1.8143505709E-06 + -1.6300096194E-02 -3.6424984731E-08 -1.8143067793E-06 + 1.6300096194E-02 3.6424984731E-08 1.8143067793E-06 :RELAXSTEP: 5 :R: - 1.0033045571E+01 9.0000004429E+00 8.9999981846E+00 - 7.9669544290E+00 8.9999995571E+00 9.0000018154E+00 + 1.0033045573E+01 9.0000004428E+00 8.9999981847E+00 + 7.9669544273E+00 8.9999995572E+00 9.0000018153E+00 :F: - 7.2513361572E-02 1.5794215630E-07 -1.8491503129E-06 - -7.2513361572E-02 -1.5794215630E-07 1.8491503129E-06 + 7.2513360575E-02 1.5783159081E-07 -1.8490822144E-06 + -7.2513360575E-02 -1.5783159081E-07 1.8490822144E-06 :RELAXSTEP: 6 :R: - 1.0035170174E+01 9.0000004475E+00 8.9999981305E+00 - 7.9648298261E+00 8.9999995525E+00 9.0000018695E+00 + 1.0035170176E+01 9.0000004475E+00 8.9999981305E+00 + 7.9648298245E+00 8.9999995525E+00 9.0000018695E+00 :F: - 6.6250381479E-02 -2.6730651491E-08 -1.4033264666E-06 - -6.6250381479E-02 2.6730651491E-08 1.4033264666E-06 + 6.6250376400E-02 -2.6732986111E-08 -1.4033426352E-06 + -6.6250376400E-02 2.6732986111E-08 1.4033426352E-06 :RELAXSTEP: 7 :R: - 1.0041176978E+01 9.0000004500E+00 8.9999979950E+00 - 7.9588230216E+00 8.9999995500E+00 9.0000020050E+00 + 1.0041176980E+01 9.0000004500E+00 8.9999979950E+00 + 7.9588230203E+00 8.9999995500E+00 9.0000020050E+00 :F: - 4.9081574579E-02 1.8707413560E-07 -9.8661908803E-07 - -4.9081574579E-02 -1.8707413560E-07 9.8661908803E-07 + 4.9081570364E-02 1.8705821629E-07 -9.8659332801E-07 + -4.9081570364E-02 -1.8705821629E-07 9.8659332801E-07 :RELAXSTEP: 8 :R: - 1.0050059911E+01 9.0000004655E+00 8.9999978031E+00 - 7.9499400891E+00 8.9999995345E+00 9.0000021969E+00 + 1.0050059912E+01 9.0000004655E+00 8.9999978032E+00 + 7.9499400883E+00 8.9999995345E+00 9.0000021968E+00 :F: - 2.5013248115E-02 7.9688139242E-08 -1.3389957800E-06 - -2.5013248115E-02 -7.9688139242E-08 1.3389957800E-06 + 2.5013248093E-02 7.9727019326E-08 -1.3388723965E-06 + -2.5013248093E-02 -7.9727019326E-08 1.3388723965E-06 :RELAXSTEP: 9 :R: - 1.0060408593E+01 9.0000004870E+00 8.9999975045E+00 - 7.9395914069E+00 8.9999995130E+00 9.0000024955E+00 + 1.0060408593E+01 9.0000004869E+00 8.9999975045E+00 + 7.9395914067E+00 8.9999995131E+00 9.0000024955E+00 :F: - -1.1445673676E-03 -4.2928933183E-08 -1.6808666581E-06 - 1.1445673676E-03 4.2928933183E-08 1.6808666581E-06 + -1.1445911841E-03 -4.3106527594E-08 -1.6808072131E-06 + 1.1445911841E-03 4.3106527594E-08 1.6808072131E-06 :RELAXSTEP: 10 :R: - 1.0060400209E+01 9.0000004867E+00 8.9999974922E+00 - 7.9395997907E+00 8.9999995133E+00 9.0000025078E+00 + 1.0060400209E+01 9.0000004866E+00 8.9999974922E+00 + 7.9395997907E+00 8.9999995134E+00 9.0000025078E+00 :F: - -1.1114354816E-03 -2.9848100850E-08 -1.8696692817E-06 - 1.1114354816E-03 2.9848100850E-08 1.8696692817E-06 + -1.1114419161E-03 -2.9897997289E-08 -1.8698911944E-06 + 1.1114419161E-03 2.9897997289E-08 1.8698911944E-06 :RELAXSTEP: 11 :R: 1.0060375543E+01 9.0000004859E+00 8.9999974523E+00 - 7.9396244567E+00 8.9999995141E+00 9.0000025477E+00 + 7.9396244570E+00 8.9999995141E+00 9.0000025477E+00 :F: - -1.0670595234E-03 -4.2662424034E-08 -1.6769493865E-06 - 1.0670595234E-03 4.2662424034E-08 1.6769493865E-06 + -1.0666595467E-03 -4.2215867622E-08 -1.6826760384E-06 + 1.0666595467E-03 4.2215867622E-08 1.6826760384E-06 :RELAXSTEP: 12 :R: - 1.0060335245E+01 9.0000004845E+00 8.9999973879E+00 - 7.9396647549E+00 8.9999995155E+00 9.0000026121E+00 + 1.0060335250E+01 9.0000004845E+00 8.9999973879E+00 + 7.9396647496E+00 8.9999995155E+00 9.0000026121E+00 :F: - -9.5773112597E-04 -7.7452063487E-09 -1.9305622113E-06 - 9.5773112597E-04 7.7452063487E-09 1.9305622113E-06 + -9.5900320043E-04 -1.4749973384E-08 -1.9453419680E-06 + 9.5900320043E-04 1.4749973384E-08 1.9453419680E-06 diff --git a/tests/benchmarks/CO/CO.refout b/tests/benchmarks/CO/CO.refout index b51beef0..d398126c 100644 --- a/tests/benchmarks/CO/CO.refout +++ b/tests/benchmarks/CO/CO.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 22:00:19 * +* Date: 01-Feb-2020 Start time: 03:51:55 * *************************************************************************** Input parameters *************************************************************************** CELL: 17.800000 18.000000 18.200000 FD_GRID: 90 90 90 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D ELEC_TEMP_TYPE: fermi-dirac SMEARING: 0.003674932 CHEB_DEGREE: 35 @@ -48,14 +48,14 @@ PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 5 PRINT_RELAXOUT: 1 -OUTPUT_FILE: CO.out +OUTPUT_FILE: CO/CO.out *************************************************************************** Initialization *************************************************************************** Mesh spacing in x-direction : 0.197778 (Bohr) Mesh spacing in y-direction : 0.200000 (Bohr) Mesh spacing in z direction : 0.202222 (Bohr) -Output printed to : CO.out +Output printed to : CO/CO.out Total number of atom types : 2 Total number of atoms : 2 Total number of electrons : 10 @@ -74,392 +74,392 @@ Estimated total memory usage : 2.95 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0768200873E+01 1.271E-01 66.921 -2 -1.0782939917E+01 8.644E-02 54.459 -3 -1.0789507611E+01 5.287E-02 49.252 -4 -1.0790360012E+01 2.981E-02 50.434 -5 -1.0790489628E+01 2.142E-02 47.754 -6 -1.0790709748E+01 1.033E-02 46.907 -7 -1.0790732160E+01 6.449E-03 45.394 -8 -1.0790739791E+01 2.262E-03 44.389 -9 -1.0790740118E+01 1.508E-03 42.616 -10 -1.0790740616E+01 9.490E-04 34.674 -11 -1.0790740767E+01 6.553E-04 40.395 -12 -1.0790740898E+01 5.589E-04 35.078 -13 -1.0790740707E+01 4.342E-04 34.566 -14 -1.0790740714E+01 4.038E-04 35.880 +1 -1.0768200873E+01 1.271E-01 76.197 +2 -1.0782939917E+01 8.644E-02 46.208 +3 -1.0789507611E+01 5.287E-02 44.861 +4 -1.0790360012E+01 2.981E-02 45.581 +5 -1.0790489628E+01 2.142E-02 43.954 +6 -1.0790709748E+01 1.033E-02 43.058 +7 -1.0790732160E+01 6.449E-03 42.347 +8 -1.0790739791E+01 2.262E-03 42.511 +9 -1.0790740118E+01 1.508E-03 40.900 +10 -1.0790740616E+01 9.490E-04 35.032 +11 -1.0790740767E+01 6.553E-04 39.128 +12 -1.0790740898E+01 5.589E-04 35.789 +13 -1.0790740707E+01 4.342E-04 34.910 +14 -1.0790740714E+01 4.038E-04 36.154 15 -1.0790740735E+01 3.017E-04 34.684 -16 -1.0790740674E+01 1.979E-04 37.061 -17 -1.0790740937E+01 1.235E-04 35.091 -18 -1.0790740979E+01 1.086E-04 35.327 -19 -1.0790740912E+01 7.103E-05 31.434 -20 -1.0790740766E+01 5.400E-05 33.274 -21 -1.0790740663E+01 3.366E-05 31.019 -22 -1.0790740895E+01 2.206E-05 30.558 -23 -1.0790740603E+01 1.714E-05 32.148 -24 -1.0790740757E+01 1.152E-05 27.702 -25 -1.0790741004E+01 8.416E-06 27.960 +16 -1.0790740674E+01 1.979E-04 36.909 +17 -1.0790740937E+01 1.235E-04 35.384 +18 -1.0790740979E+01 1.086E-04 35.338 +19 -1.0790740912E+01 7.103E-05 32.806 +20 -1.0790740766E+01 5.400E-05 34.412 +21 -1.0790740663E+01 3.366E-05 32.760 +22 -1.0790740895E+01 2.206E-05 32.221 +23 -1.0790740603E+01 1.714E-05 32.703 +24 -1.0790740757E+01 1.152E-05 30.752 +25 -1.0790741004E+01 8.416E-06 30.422 Total number of SCF: 25 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0790741004E+01 (Ha/atom) -Total free energy : -2.1581482009E+01 (Ha) -Band structure energy : -5.8746748897E+00 (Ha) -Exchange correlation energy : -5.0631143424E+00 (Ha) +Total free energy : -2.1581482008E+01 (Ha) +Band structure energy : -5.8746748895E+00 (Ha) +Exchange correlation energy : -5.0631143423E+00 (Ha) Self and correction energy : -4.8786928206E+01 (Ha) -Entropy*kb*T : -9.6954551613E-09 (Ha) -Fermi level : -1.0878681881E-01 (Ha) -Average force : 2.8357625613E-01 (Ha/Bohr) -Maximum force : 2.8357625613E-01 (Ha/Bohr) -Time for force calculation : 4.338 (sec) -Relax time : 1051.552 (sec) +Entropy*kb*T : -9.6954692258E-09 (Ha) +Fermi level : -1.0878681316E-01 (Ha) +Average force : 2.8357625627E-01 (Ha/Bohr) +Maximum force : 2.8357625627E-01 (Ha/Bohr) +Time for force calculation : 3.649 (sec) +Relax time : 1030.454 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0712337996E+01 1.973E-01 57.594 -2 -1.0768567414E+01 1.325E-01 57.596 -3 -1.0796699984E+01 5.544E-02 52.386 -4 -1.0798440210E+01 3.188E-02 51.863 -5 -1.0798542812E+01 2.774E-02 50.225 -6 -1.0798922185E+01 1.619E-02 45.980 -7 -1.0798927075E+01 1.403E-02 44.999 -8 -1.0798980508E+01 8.073E-03 43.073 -9 -1.0798998594E+01 7.112E-03 44.995 -10 -1.0799004467E+01 6.022E-03 43.209 -11 -1.0799006026E+01 3.848E-03 43.778 -12 -1.0799004701E+01 3.172E-03 43.382 -13 -1.0799005691E+01 2.277E-03 37.808 -14 -1.0799007233E+01 1.679E-03 40.845 -15 -1.0799006243E+01 9.964E-04 40.278 -16 -1.0799006795E+01 8.561E-04 40.698 -17 -1.0799007506E+01 5.510E-04 36.961 -18 -1.0799007567E+01 4.812E-04 37.864 -19 -1.0799007511E+01 3.768E-04 35.649 -20 -1.0799007352E+01 2.059E-04 36.629 -21 -1.0799007447E+01 9.513E-05 34.432 -22 -1.0799007406E+01 5.011E-05 35.751 -23 -1.0799007256E+01 3.693E-05 34.382 -24 -1.0799007402E+01 2.915E-05 30.644 -25 -1.0799007619E+01 1.664E-05 31.600 -26 -1.0799007689E+01 1.253E-05 31.113 -27 -1.0799007821E+01 5.314E-06 29.124 +1 -1.0712337996E+01 1.973E-01 51.500 +2 -1.0768567414E+01 1.325E-01 51.501 +3 -1.0796699984E+01 5.544E-02 47.672 +4 -1.0798440210E+01 3.188E-02 47.953 +5 -1.0798542812E+01 2.774E-02 45.566 +6 -1.0798922185E+01 1.619E-02 42.975 +7 -1.0798927075E+01 1.403E-02 42.944 +8 -1.0798980508E+01 8.073E-03 40.715 +9 -1.0798998594E+01 7.112E-03 42.134 +10 -1.0799004467E+01 6.022E-03 41.361 +11 -1.0799006026E+01 3.848E-03 41.756 +12 -1.0799004701E+01 3.172E-03 41.748 +13 -1.0799005691E+01 2.277E-03 37.050 +14 -1.0799007233E+01 1.679E-03 39.405 +15 -1.0799006243E+01 9.964E-04 38.670 +16 -1.0799006795E+01 8.561E-04 38.600 +17 -1.0799007506E+01 5.510E-04 36.541 +18 -1.0799007567E+01 4.812E-04 37.011 +19 -1.0799007511E+01 3.768E-04 35.119 +20 -1.0799007352E+01 2.059E-04 36.371 +21 -1.0799007447E+01 9.513E-05 35.471 +22 -1.0799007406E+01 5.011E-05 36.147 +23 -1.0799007256E+01 3.693E-05 35.190 +24 -1.0799007402E+01 2.915E-05 32.500 +25 -1.0799007619E+01 1.664E-05 32.628 +26 -1.0799007689E+01 1.253E-05 32.854 +27 -1.0799007821E+01 5.314E-06 31.667 Total number of SCF: 27 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0799007821E+01 (Ha/atom) Total free energy : -2.1598015643E+01 (Ha) -Band structure energy : -5.5630571327E+00 (Ha) -Exchange correlation energy : -4.9182497427E+00 (Ha) +Band structure energy : -5.5630571344E+00 (Ha) +Exchange correlation energy : -4.9182497431E+00 (Ha) Self and correction energy : -4.8787384837E+01 (Ha) -Entropy*kb*T : -2.5202225557E-09 (Ha) -Fermi level : -2.7393587446E-01 (Ha) -Average force : 9.8717223639E-02 (Ha/Bohr) -Maximum force : 9.8717223639E-02 (Ha/Bohr) -Time for force calculation : 4.157 (sec) -Relax time : 1118.912 (sec) +Entropy*kb*T : -2.5202111840E-09 (Ha) +Fermi level : -2.7393585725E-01 (Ha) +Average force : 9.8717220936E-02 (Ha/Bohr) +Maximum force : 9.8717220936E-02 (Ha/Bohr) +Time for force calculation : 3.570 (sec) +Relax time : 1077.493 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0799472002E+01 1.712E-02 50.409 -2 -1.0799824306E+01 1.155E-02 50.410 -3 -1.0800018478E+01 4.935E-03 46.335 -4 -1.0800026117E+01 2.829E-03 47.059 -5 -1.0800031145E+01 1.971E-03 44.644 -6 -1.0800030925E+01 1.380E-03 39.300 -7 -1.0800031255E+01 8.068E-04 38.499 -8 -1.0800031586E+01 6.962E-04 40.190 -9 -1.0800031530E+01 5.678E-04 35.569 -10 -1.0800031613E+01 3.699E-04 36.790 -11 -1.0800031527E+01 2.938E-04 36.837 -12 -1.0800031773E+01 1.799E-04 34.094 -13 -1.0800031465E+01 1.530E-04 35.581 -14 -1.0800031598E+01 9.179E-05 31.320 -15 -1.0800031740E+01 7.333E-05 31.859 -16 -1.0800031595E+01 5.055E-05 30.757 -17 -1.0800031492E+01 3.505E-05 30.327 -18 -1.0800031734E+01 2.573E-05 30.900 -19 -1.0800031764E+01 1.674E-05 29.122 -20 -1.0800031768E+01 1.040E-05 30.254 -21 -1.0800031853E+01 7.911E-06 29.643 +1 -1.0799472002E+01 1.712E-02 46.334 +2 -1.0799824306E+01 1.155E-02 46.335 +3 -1.0800018478E+01 4.935E-03 44.443 +4 -1.0800026117E+01 2.829E-03 44.003 +5 -1.0800031145E+01 1.971E-03 42.375 +6 -1.0800030925E+01 1.380E-03 38.937 +7 -1.0800031254E+01 8.068E-04 38.219 +8 -1.0800031586E+01 6.962E-04 38.670 +9 -1.0800031530E+01 5.678E-04 35.012 +10 -1.0800031613E+01 3.699E-04 36.736 +11 -1.0800031527E+01 2.938E-04 36.869 +12 -1.0800031773E+01 1.799E-04 34.569 +13 -1.0800031465E+01 1.530E-04 35.253 +14 -1.0800031598E+01 9.179E-05 33.382 +15 -1.0800031740E+01 7.333E-05 33.640 +16 -1.0800031595E+01 5.055E-05 32.202 +17 -1.0800031492E+01 3.505E-05 32.142 +18 -1.0800031734E+01 2.573E-05 32.002 +19 -1.0800031764E+01 1.674E-05 31.503 +20 -1.0800031768E+01 1.040E-05 32.020 +21 -1.0800031853E+01 7.911E-06 31.867 Total number of SCF: 21 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0800031853E+01 (Ha/atom) Total free energy : -2.1600063705E+01 (Ha) -Band structure energy : -5.5883868155E+00 (Ha) -Exchange correlation energy : -4.9292527728E+00 (Ha) +Band structure energy : -5.5883868147E+00 (Ha) +Exchange correlation energy : -4.9292527725E+00 (Ha) Self and correction energy : -4.8787441383E+01 (Ha) -Entropy*kb*T : -6.3369346729E-09 (Ha) -Fermi level : -2.7654697900E-01 (Ha) -Average force : 7.8320677944E-02 (Ha/Bohr) -Maximum force : 7.8320677944E-02 (Ha/Bohr) -Time for force calculation : 4.171 (sec) -Relax time : 792.844 (sec) +Entropy*kb*T : -6.3369361025E-09 (Ha) +Fermi level : -2.7654697992E-01 (Ha) +Average force : 7.8320678712E-02 (Ha/Bohr) +Maximum force : 7.8320678712E-02 (Ha/Bohr) +Time for force calculation : 3.614 (sec) +Relax time : 785.571 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0801428554E+01 7.517E-03 43.495 -2 -1.0801478456E+01 5.204E-03 43.496 -3 -1.0801480612E+01 8.680E-04 40.957 -4 -1.0801480663E+01 3.684E-04 41.691 -5 -1.0801480708E+01 3.319E-04 37.095 -6 -1.0801480661E+01 1.852E-04 34.708 -7 -1.0801480782E+01 1.603E-04 36.195 -8 -1.0801480703E+01 1.340E-04 32.627 -9 -1.0801480583E+01 1.023E-04 34.396 -10 -1.0801480320E+01 7.886E-05 30.736 -11 -1.0801480780E+01 4.852E-05 30.004 -12 -1.0801480806E+01 4.978E-05 31.323 -13 -1.0801480583E+01 4.834E-05 26.725 -14 -1.0801480279E+01 3.794E-05 27.023 -15 -1.0801480628E+01 1.563E-05 28.081 -16 -1.0801480876E+01 1.062E-05 29.011 -17 -1.0801481016E+01 4.986E-06 28.411 +1 -1.0801428554E+01 7.517E-03 40.830 +2 -1.0801478456E+01 5.204E-03 40.831 +3 -1.0801480612E+01 8.680E-04 38.528 +4 -1.0801480663E+01 3.684E-04 39.551 +5 -1.0801480708E+01 3.319E-04 36.527 +6 -1.0801480661E+01 1.852E-04 34.434 +7 -1.0801480782E+01 1.603E-04 36.162 +8 -1.0801480703E+01 1.340E-04 34.229 +9 -1.0801480583E+01 1.023E-04 35.540 +10 -1.0801480320E+01 7.886E-05 32.585 +11 -1.0801480779E+01 4.852E-05 31.853 +12 -1.0801480806E+01 4.978E-05 32.562 +13 -1.0801480583E+01 4.834E-05 29.229 +14 -1.0801480279E+01 3.794E-05 29.413 +15 -1.0801480628E+01 1.563E-05 29.969 +16 -1.0801480876E+01 1.062E-05 30.839 +17 -1.0801481016E+01 4.986E-06 30.857 Total number of SCF: 17 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0801481016E+01 (Ha/atom) Total free energy : -2.1602962031E+01 (Ha) -Band structure energy : -5.6556708661E+00 (Ha) -Exchange correlation energy : -4.9590415550E+00 (Ha) +Band structure energy : -5.6556708592E+00 (Ha) +Exchange correlation energy : -4.9590415533E+00 (Ha) Self and correction energy : -4.8787393051E+01 (Ha) -Entropy*kb*T : -1.8646751568E-09 (Ha) -Fermi level : -2.6915976581E-01 (Ha) -Average force : 1.6300100671E-02 (Ha/Bohr) -Maximum force : 1.6300100671E-02 (Ha/Bohr) -Time for force calculation : 4.078 (sec) -Relax time : 594.501 (sec) +Entropy*kb*T : -1.8646741799E-09 (Ha) +Fermi level : -2.6915976325E-01 (Ha) +Average force : 1.6300096295E-02 (Ha/Bohr) +Maximum force : 1.6300096295E-02 (Ha/Bohr) +Time for force calculation : 3.613 (sec) +Relax time : 597.405 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0800536826E+01 9.143E-03 36.036 -2 -1.0800593103E+01 6.364E-03 36.037 -3 -1.0800593337E+01 8.063E-04 35.209 -4 -1.0800593446E+01 2.925E-04 38.815 -5 -1.0800593489E+01 2.372E-04 35.070 -6 -1.0800593743E+01 1.719E-04 35.857 -7 -1.0800593655E+01 1.621E-04 33.795 -8 -1.0800593488E+01 1.166E-04 32.411 -9 -1.0800593582E+01 1.049E-04 30.774 -10 -1.0800593841E+01 8.764E-05 32.352 -11 -1.0800593492E+01 4.716E-05 29.034 -12 -1.0800593297E+01 3.797E-05 32.667 -13 -1.0800593633E+01 2.448E-05 27.433 -14 -1.0800593690E+01 1.747E-05 26.930 -15 -1.0800593910E+01 1.081E-05 29.129 -16 -1.0800593686E+01 8.321E-06 26.402 +1 -1.0800536766E+01 9.142E-03 36.912 +2 -1.0800593107E+01 6.363E-03 36.912 +3 -1.0800593337E+01 8.063E-04 36.011 +4 -1.0800593446E+01 2.926E-04 37.777 +5 -1.0800593489E+01 2.372E-04 35.420 +6 -1.0800593744E+01 1.719E-04 35.354 +7 -1.0800593655E+01 1.621E-04 34.129 +8 -1.0800593488E+01 1.166E-04 33.123 +9 -1.0800593582E+01 1.049E-04 32.474 +10 -1.0800593841E+01 8.764E-05 33.537 +11 -1.0800593492E+01 4.716E-05 31.911 +12 -1.0800593298E+01 3.798E-05 34.157 +13 -1.0800593633E+01 2.448E-05 29.867 +14 -1.0800593690E+01 1.747E-05 29.761 +15 -1.0800593910E+01 1.081E-05 30.780 +16 -1.0800593686E+01 8.320E-06 28.891 Total number of SCF: 16 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0800593686E+01 (Ha/atom) Total free energy : -2.1601187372E+01 (Ha) -Band structure energy : -5.7342423515E+00 (Ha) -Exchange correlation energy : -4.9950437279E+00 (Ha) +Band structure energy : -5.7342423383E+00 (Ha) +Exchange correlation energy : -4.9950437265E+00 (Ha) Self and correction energy : -4.8787101051E+01 (Ha) -Entropy*kb*T : -9.4485498450E-09 (Ha) -Fermi level : -1.3292758454E-01 (Ha) -Average force : 7.2513361596E-02 (Ha/Bohr) -Maximum force : 7.2513361596E-02 (Ha/Bohr) -Time for force calculation : 4.128 (sec) -Relax time : 542.507 (sec) +Entropy*kb*T : -9.4485653351E-09 (Ha) +Fermi level : -1.3292757786E-01 (Ha) +Average force : 7.2513360599E-02 (Ha/Bohr) +Maximum force : 7.2513360599E-02 (Ha/Bohr) +Time for force calculation : 3.545 (sec) +Relax time : 554.418 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0800740497E+01 1.843E-03 36.742 -2 -1.0800740687E+01 1.294E-03 36.743 -3 -1.0800740704E+01 5.412E-05 33.735 -4 -1.0800740726E+01 4.318E-05 35.954 -5 -1.0800740788E+01 3.765E-05 33.530 -6 -1.0800740768E+01 2.930E-05 29.881 -7 -1.0800740601E+01 1.991E-05 30.180 -8 -1.0800740611E+01 1.519E-05 30.630 -9 -1.0800740900E+01 1.129E-05 30.310 -10 -1.0800740978E+01 8.383E-06 28.476 +1 -1.0800740497E+01 1.843E-03 37.815 +2 -1.0800740688E+01 1.294E-03 37.816 +3 -1.0800740704E+01 5.412E-05 34.316 +4 -1.0800740726E+01 4.318E-05 35.864 +5 -1.0800740788E+01 3.765E-05 32.527 +6 -1.0800740768E+01 2.930E-05 31.677 +7 -1.0800740601E+01 1.991E-05 32.218 +8 -1.0800740611E+01 1.519E-05 32.885 +9 -1.0800740901E+01 1.129E-05 31.815 +10 -1.0800740978E+01 8.383E-06 30.730 Total number of SCF: 10 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0800740978E+01 (Ha/atom) -Total free energy : -2.1601481955E+01 (Ha) -Band structure energy : -5.7292120716E+00 (Ha) -Exchange correlation energy : -4.9926985282E+00 (Ha) +Total free energy : -2.1601481956E+01 (Ha) +Band structure energy : -5.7292120657E+00 (Ha) +Exchange correlation energy : -4.9926985263E+00 (Ha) Self and correction energy : -4.8787121226E+01 (Ha) -Entropy*kb*T : -8.6079342422E-09 (Ha) -Fermi level : -1.3413968092E-01 (Ha) -Average force : 6.6250381494E-02 (Ha/Bohr) -Maximum force : 6.6250381494E-02 (Ha/Bohr) -Time for force calculation : 4.102 (sec) -Relax time : 352.246 (sec) +Entropy*kb*T : -8.6079333584E-09 (Ha) +Fermi level : -1.3413968180E-01 (Ha) +Average force : 6.6250376415E-02 (Ha/Bohr) +Maximum force : 6.6250376415E-02 (Ha/Bohr) +Time for force calculation : 3.522 (sec) +Relax time : 355.065 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0801084657E+01 2.272E-03 32.976 -2 -1.0801086509E+01 1.592E-03 32.977 -3 -1.0801086537E+01 1.093E-04 33.227 -4 -1.0801086576E+01 3.331E-05 34.517 -5 -1.0801086547E+01 2.023E-05 31.039 -6 -1.0801086364E+01 1.489E-05 30.652 -7 -1.0801086491E+01 1.200E-05 28.148 -8 -1.0801086636E+01 9.432E-06 28.282 +1 -1.0801084657E+01 2.272E-03 34.500 +2 -1.0801086509E+01 1.592E-03 34.500 +3 -1.0801086537E+01 1.093E-04 35.399 +4 -1.0801086576E+01 3.331E-05 35.332 +5 -1.0801086547E+01 2.023E-05 32.895 +6 -1.0801086364E+01 1.489E-05 33.512 +7 -1.0801086491E+01 1.200E-05 31.769 +8 -1.0801086636E+01 9.432E-06 31.692 Total number of SCF: 8 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0801086636E+01 (Ha/atom) Total free energy : -2.1602173271E+01 (Ha) -Band structure energy : -5.7150311707E+00 (Ha) -Exchange correlation energy : -4.9861251751E+00 (Ha) +Band structure energy : -5.7150311659E+00 (Ha) +Exchange correlation energy : -4.9861251737E+00 (Ha) Self and correction energy : -4.8787179075E+01 (Ha) -Entropy*kb*T : -6.0783460159E-09 (Ha) -Fermi level : -1.3788105219E-01 (Ha) -Average force : 4.9081574589E-02 (Ha/Bohr) -Maximum force : 4.9081574589E-02 (Ha/Bohr) -Time for force calculation : 4.147 (sec) -Relax time : 280.823 (sec) +Entropy*kb*T : -6.0783518330E-09 (Ha) +Fermi level : -1.3788104880E-01 (Ha) +Average force : 4.9081570374E-02 (Ha/Bohr) +Maximum force : 4.9081570374E-02 (Ha/Bohr) +Time for force calculation : 3.602 (sec) +Relax time : 291.200 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0801410039E+01 3.208E-03 34.514 -2 -1.0801414173E+01 2.249E-03 34.533 -3 -1.0801414265E+01 1.798E-04 35.102 -4 -1.0801414286E+01 7.082E-05 35.210 -5 -1.0801414273E+01 5.060E-05 32.760 -6 -1.0801414104E+01 3.839E-05 32.094 -7 -1.0801414316E+01 3.422E-05 29.493 -8 -1.0801414401E+01 2.741E-05 31.011 -9 -1.0801414187E+01 2.319E-05 30.280 -10 -1.0801414017E+01 1.609E-05 31.236 -11 -1.0801414340E+01 1.159E-05 30.832 -12 -1.0801414412E+01 9.202E-06 28.195 +1 -1.0801410039E+01 3.208E-03 36.133 +2 -1.0801414173E+01 2.249E-03 36.133 +3 -1.0801414265E+01 1.798E-04 36.229 +4 -1.0801414286E+01 7.082E-05 36.108 +5 -1.0801414273E+01 5.060E-05 35.474 +6 -1.0801414104E+01 3.839E-05 34.249 +7 -1.0801414316E+01 3.422E-05 32.650 +8 -1.0801414401E+01 2.741E-05 32.529 +9 -1.0801414187E+01 2.319E-05 32.986 +10 -1.0801414017E+01 1.609E-05 32.228 +11 -1.0801414340E+01 1.159E-05 31.778 +12 -1.0801414412E+01 9.201E-06 31.678 Total number of SCF: 12 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0801414412E+01 (Ha/atom) Total free energy : -2.1602828824E+01 (Ha) -Band structure energy : -5.6942316073E+00 (Ha) -Exchange correlation energy : -4.9765602843E+00 (Ha) +Band structure energy : -5.6942316086E+00 (Ha) +Exchange correlation energy : -4.9765602832E+00 (Ha) Self and correction energy : -4.8787262937E+01 (Ha) -Entropy*kb*T : -3.6749563046E-09 (Ha) -Fermi level : -1.4332754034E-01 (Ha) -Average force : 2.5013248151E-02 (Ha/Bohr) -Maximum force : 2.5013248151E-02 (Ha/Bohr) -Time for force calculation : 3.998 (sec) -Relax time : 412.957 (sec) +Entropy*kb*T : -3.6749713108E-09 (Ha) +Fermi level : -1.4332752520E-01 (Ha) +Average force : 2.5013248129E-02 (Ha/Bohr) +Maximum force : 2.5013248129E-02 (Ha/Bohr) +Time for force calculation : 3.615 (sec) +Relax time : 428.415 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0801530499E+01 4.429E-03 41.045 -2 -1.0801536219E+01 3.107E-03 41.046 -3 -1.0801536458E+01 1.957E-04 34.099 -4 -1.0801536387E+01 9.318E-05 38.443 -5 -1.0801536386E+01 5.807E-05 32.311 -6 -1.0801536387E+01 4.104E-05 34.175 -7 -1.0801536420E+01 2.948E-05 29.791 -8 -1.0801536702E+01 2.618E-05 33.011 -9 -1.0801536277E+01 1.906E-05 28.836 -10 -1.0801536266E+01 1.726E-05 30.358 -11 -1.0801536463E+01 1.312E-05 29.010 -12 -1.0801536399E+01 9.844E-06 28.529 +1 -1.0801530499E+01 4.429E-03 40.925 +2 -1.0801536219E+01 3.107E-03 40.925 +3 -1.0801536458E+01 1.957E-04 36.256 +4 -1.0801536387E+01 9.318E-05 37.852 +5 -1.0801536386E+01 5.808E-05 34.847 +6 -1.0801536386E+01 4.104E-05 35.125 +7 -1.0801536420E+01 2.948E-05 31.699 +8 -1.0801536702E+01 2.618E-05 34.405 +9 -1.0801536277E+01 1.905E-05 32.695 +10 -1.0801536267E+01 1.726E-05 32.585 +11 -1.0801536462E+01 1.312E-05 31.568 +12 -1.0801536399E+01 9.843E-06 31.620 Total number of SCF: 12 ==================================================================== Energy ==================================================================== Free energy per atom : -1.0801536399E+01 (Ha/atom) Total free energy : -2.1603072798E+01 (Ha) -Band structure energy : -5.6702838351E+00 (Ha) -Exchange correlation energy : -4.9656520135E+00 (Ha) +Band structure energy : -5.6702838297E+00 (Ha) +Exchange correlation energy : -4.9656520185E+00 (Ha) Self and correction energy : -4.8787349688E+01 (Ha) -Entropy*kb*T : -3.0296895408E-10 (Ha) -Fermi level : -1.5698258845E-01 (Ha) -Average force : 1.1445686027E-03 (Ha/Bohr) -Maximum force : 1.1445686027E-03 (Ha/Bohr) -Time for force calculation : 4.064 (sec) -Relax time : 422.907 (sec) +Entropy*kb*T : -3.0300277063E-10 (Ha) +Fermi level : -1.5698215745E-01 (Ha) +Average force : 1.1445924191E-03 (Ha/Bohr) +Maximum force : 1.1445924191E-03 (Ha/Bohr) +Time for force calculation : 3.609 (sec) +Relax time : 435.912 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0801536480E+01 5.115E-04 29.764 -2 -1.0801536279E+01 3.594E-04 29.766 -3 -1.0801536263E+01 1.187E-05 29.092 -4 -1.0801536290E+01 6.903E-06 30.911 +1 -1.0801536480E+01 5.116E-04 33.869 +2 -1.0801536279E+01 3.595E-04 33.870 +3 -1.0801536263E+01 1.187E-05 31.865 +4 -1.0801536291E+01 6.904E-06 32.623 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.0801536290E+01 (Ha/atom) +Free energy per atom : -1.0801536291E+01 (Ha/atom) Total free energy : -2.1603072581E+01 (Ha) -Band structure energy : -5.6703126431E+00 (Ha) -Exchange correlation energy : -4.9656611947E+00 (Ha) +Band structure energy : -5.6703126274E+00 (Ha) +Exchange correlation energy : -4.9656611880E+00 (Ha) Self and correction energy : -4.8787349625E+01 (Ha) -Entropy*kb*T : -3.0297303186E-10 (Ha) -Fermi level : -1.5698052306E-01 (Ha) -Average force : 1.1114370546E-03 (Ha/Bohr) -Maximum force : 1.1114370546E-03 (Ha/Bohr) -Time for force calculation : 4.071 (sec) -Relax time : 152.119 (sec) +Entropy*kb*T : -3.0300933467E-10 (Ha) +Fermi level : -1.5698006099E-01 (Ha) +Average force : 1.1114434895E-03 (Ha/Bohr) +Maximum force : 1.1114434895E-03 (Ha/Bohr) +Time for force calculation : 3.598 (sec) +Relax time : 153.876 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0801536446E+01 1.403E-05 33.138 -2 -1.0801536395E+01 7.280E-06 33.139 -3 -1.0801536376E+01 4.695E-06 31.488 +1 -1.0801536446E+01 1.395E-05 36.747 +2 -1.0801536383E+01 7.773E-06 36.747 +3 -1.0801536371E+01 4.691E-06 33.640 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.0801536376E+01 (Ha/atom) -Total free energy : -2.1603072752E+01 (Ha) -Band structure energy : -5.6703982001E+00 (Ha) -Exchange correlation energy : -4.9656889525E+00 (Ha) +Free energy per atom : -1.0801536371E+01 (Ha/atom) +Total free energy : -2.1603072741E+01 (Ha) +Band structure energy : -5.6703983394E+00 (Ha) +Exchange correlation energy : -4.9656890842E+00 (Ha) Self and correction energy : -4.8787349441E+01 (Ha) -Entropy*kb*T : -3.0300154677E-10 (Ha) -Fermi level : -1.5697333791E-01 (Ha) -Average force : 1.0670608420E-03 (Ha/Bohr) -Maximum force : 1.0670608420E-03 (Ha/Bohr) -Time for force calculation : 4.051 (sec) -Relax time : 131.046 (sec) +Entropy*kb*T : -3.0302135129E-10 (Ha) +Fermi level : -1.5697306617E-01 (Ha) +Average force : 1.0666608748E-03 (Ha/Bohr) +Maximum force : 1.0666608748E-03 (Ha/Bohr) +Time for force calculation : 3.622 (sec) +Relax time : 127.458 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0801536609E+01 2.888E-04 28.145 -2 -1.0801536551E+01 2.028E-04 28.146 -3 -1.0801535980E+01 5.027E-06 27.527 +1 -1.0801536623E+01 2.888E-04 32.007 +2 -1.0801536552E+01 2.028E-04 32.008 +3 -1.0801536431E+01 5.141E-06 31.791 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.0801535980E+01 (Ha/atom) -Total free energy : -2.1603071961E+01 (Ha) -Band structure energy : -5.6704702563E+00 (Ha) -Exchange correlation energy : -4.9657296992E+00 (Ha) +Free energy per atom : -1.0801536431E+01 (Ha/atom) +Total free energy : -2.1603072862E+01 (Ha) +Band structure energy : -5.6704703660E+00 (Ha) +Exchange correlation energy : -4.9657299900E+00 (Ha) Self and correction energy : -4.8787349139E+01 (Ha) -Entropy*kb*T : -3.0471822491E-10 (Ha) -Fermi level : -1.5693397006E-01 (Ha) -Average force : 9.5773307178E-04 (Ha/Bohr) -Maximum force : 9.5773307178E-04 (Ha/Bohr) -Time for force calculation : 3.941 (sec) -Relax time : 117.667 (sec) +Entropy*kb*T : -3.0473800948E-10 (Ha) +Fermi level : -1.5693371320E-01 (Ha) +Average force : 9.5900517361E-04 (Ha/Bohr) +Maximum force : 9.5900517361E-04 (Ha/Bohr) +Time for force calculation : 3.602 (sec) +Relax time : 119.961 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5993.593 sec +Total walltime : 5988.147 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/CO/CO.refrestart b/tests/benchmarks/CO/CO.refrestart index 857d203c..d3da5eb4 100644 --- a/tests/benchmarks/CO/CO.refrestart +++ b/tests/benchmarks/CO/CO.refrestart @@ -1,14 +1,14 @@ :RELAXSTEP: 12 :R: - 1.0060335245E+01 9.0000004845E+00 8.9999973879E+00 - 7.9396647549E+00 8.9999995155E+00 9.0000026121E+00 + 1.0060335250E+01 9.0000004845E+00 8.9999973879E+00 + 7.9396647496E+00 8.9999995155E+00 9.0000026121E+00 :FIRE_alpha: 1.0000000000E-01 :FIRE_dtNow: 5.1676716671E+00 :FIRE_resetIter: 9 :FIRE_V: - -9.1556560340E-06 - -2.5973559476E-10 - -1.5513207418E-08 - 9.1556560340E-06 - 2.5973559476E-10 - 1.5513207418E-08 + -9.1563772156E-06 + -2.7434180215E-10 + -1.5561525911E-08 + 9.1563772156E-06 + 2.7434180215E-10 + 1.5561525911E-08 diff --git a/tests/benchmarks/C_511/C.inpt b/tests/benchmarks/C_511/C.inpt index 02d50440..de7f78e5 100644 --- a/tests/benchmarks/C_511/C.inpt +++ b/tests/benchmarks/C_511/C.inpt @@ -5,7 +5,7 @@ LATVEC: 0.707106781186547 0.0 0.707106781186547 CELL: 23.85 4.77 4.65 FD_GRID: 330 68 65 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: GGA_PBE CALC_STRESS: 1 MIXING_VARIABLE: density diff --git a/tests/benchmarks/C_511/C.refout b/tests/benchmarks/C_511/C.refout index 3ea4c02e..5ae754dd 100644 --- a/tests/benchmarks/C_511/C.refout +++ b/tests/benchmarks/C_511/C.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 22:05:06 * +* Date: 01-Feb-2020 Start time: 03:48:49 * *************************************************************************** Input parameters *************************************************************************** @@ -13,7 +13,7 @@ LATVEC: 0.707106781186547 0.000000000000000 0.707106781186547 FD_GRID: 330 68 65 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian @@ -44,7 +44,7 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: C.out +OUTPUT_FILE: C_511/C.out *************************************************************************** Initialization *************************************************************************** @@ -52,7 +52,7 @@ Mesh spacing in x-direction : 0.072273 (Bohr) Mesh spacing in y-direction : 0.070147 (Bohr) Mesh spacing in z direction : 0.071538 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : C.out +Output printed to : C_511/C.out Total number of atom types : 1 Total number of atoms : 10 Total number of electrons : 40 @@ -66,54 +66,54 @@ Estimated total memory usage : 5.72 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.2574265298E+00 2.833E-01 1627.408 -2 -5.4235782379E+00 2.259E-01 2068.477 -3 -5.4535149059E+00 1.867E-01 1877.296 -4 -5.4500456902E+00 1.220E-01 2066.100 -5 -5.4481455761E+00 1.157E-01 1872.860 -6 -5.4474419827E+00 7.943E-02 1878.653 -7 -5.4467676582E+00 4.813E-02 1959.321 -8 -5.4466353249E+00 3.925E-02 1852.052 -9 -5.4464097131E+00 2.030E-02 1657.634 -10 -5.4464007255E+00 1.091E-02 1761.815 -11 -5.4464139942E+00 6.721E-03 1624.136 -12 -5.4464121165E+00 3.193E-03 1608.457 -13 -5.4464122401E+00 1.185E-03 1478.913 -14 -5.4464122424E+00 3.463E-04 1519.599 -15 -5.4464122414E+00 2.276E-04 1438.697 -16 -5.4464122482E+00 9.550E-05 1452.683 -17 -5.4464122431E+00 3.820E-05 1386.943 -18 -5.4464122452E+00 2.300E-05 1356.852 -19 -5.4464122452E+00 1.155E-05 1319.519 -20 -5.4464122481E+00 3.774E-06 1328.481 -21 -5.4464122491E+00 2.020E-06 1205.640 -22 -5.4464122511E+00 1.059E-06 1148.119 -23 -5.4464122412E+00 8.210E-07 1103.588 +1 -5.2574265297E+00 2.833E-01 1537.996 +2 -5.4235782379E+00 2.259E-01 1554.724 +3 -5.4535149059E+00 1.867E-01 1434.036 +4 -5.4500456902E+00 1.220E-01 1520.745 +5 -5.4481455761E+00 1.157E-01 1433.587 +6 -5.4474419827E+00 7.943E-02 1416.689 +7 -5.4467676583E+00 4.813E-02 1465.304 +8 -5.4466353250E+00 3.925E-02 1416.944 +9 -5.4464097132E+00 2.030E-02 1303.349 +10 -5.4464007255E+00 1.091E-02 1361.965 +11 -5.4464139942E+00 6.721E-03 1201.514 +12 -5.4464121165E+00 3.193E-03 1189.975 +13 -5.4464122401E+00 1.185E-03 1114.889 +14 -5.4464122424E+00 3.463E-04 1150.269 +15 -5.4464122414E+00 2.276E-04 1082.140 +16 -5.4464122482E+00 9.550E-05 1084.587 +17 -5.4464122431E+00 3.820E-05 1052.688 +18 -5.4464122452E+00 2.300E-05 1038.730 +19 -5.4464122452E+00 1.155E-05 998.693 +20 -5.4464122481E+00 3.774E-06 1007.554 +21 -5.4464122491E+00 2.020E-06 935.734 +22 -5.4464122511E+00 1.059E-06 893.226 +23 -5.4464122412E+00 8.210E-07 863.452 Total number of SCF: 23 ==================================================================== Energy ==================================================================== Free energy per atom : -5.4464122412E+00 (Ha/atom) Total free energy : -5.4464122412E+01 (Ha) -Band structure energy : 8.2089512891E+00 (Ha) +Band structure energy : 8.2089512889E+00 (Ha) Exchange correlation energy : -1.8401436949E+01 (Ha) Self and correction energy : -1.6756626792E+02 (Ha) -Entropy*kb*T : -8.8274092832E-03 (Ha) +Entropy*kb*T : -8.8274092835E-03 (Ha) Fermi level : 5.3723942804E-01 (Ha) -Average force : 1.2640386164E-01 (Ha/Bohr) -Maximum force : 3.9385037987E-01 (Ha/Bohr) -Time for force calculation : 444.678 (sec) +Average force : 1.2640386163E-01 (Ha/Bohr) +Maximum force : 3.9385038001E-01 (Ha/Bohr) +Time for force calculation : 225.669 (sec) Stress (GPa): - -153.0257875633 -0.8118953315 -23.6356100719 - -0.8119115721 -171.0550375658 -30.5004171066 - -23.6356343729 -30.5004286185 -195.6499771275 -Pressure : 1.7324360075E+02 (GPa) -Maximum stress : 1.9564997713E+02 (GPa) -Time for stress calculation : 900.055 (sec) + -153.0257875266 -0.8118953310 -23.6356101001 + -0.8119115715 -171.0550375934 -30.5004170787 + -23.6356344011 -30.5004285906 -195.6499771135 +Pressure : 1.7324360074E+02 (GPa) +Maximum stress : 1.9564997711E+02 (GPa) +Time for stress calculation : 487.485 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 40063.025 sec +Total walltime : 30295.928 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/C_511/C.refstatic b/tests/benchmarks/C_511/C.refstatic index 66cd9e7a..c9b5bc81 100644 --- a/tests/benchmarks/C_511/C.refstatic +++ b/tests/benchmarks/C_511/C.refstatic @@ -13,13 +13,13 @@ Fractional coordinates of atoms: 0.8000000000 0.0000000000 0.0000000000 0.8500000000 0.2500000000 0.2500000000 Atomic forces (Ha/Bohr): - -0.2346582929 -0.2393475092 -0.2068003316 - 0.2262934325 0.2258456759 0.2119044082 - 0.0689492509 0.0528550263 -0.0306618503 - -0.0398478078 -0.0201738685 -0.0087684781 - 0.0327454205 0.0107411359 -0.0129459741 - -0.0334030454 -0.0102176122 0.0124726152 - 0.0347955193 0.0111094011 -0.0159413593 - -0.0428304410 -0.0185224630 0.0269659660 - 0.0605383306 0.0324421386 -0.0356698026 - -0.0725823666 -0.0447319250 0.0594448066 + -0.2346582928 -0.2393475095 -0.2068003316 + 0.2262934323 0.2258456761 0.2119044083 + 0.0689492508 0.0528550263 -0.0306618503 + -0.0398478079 -0.0201738686 -0.0087684781 + 0.0327454204 0.0107411359 -0.0129459742 + -0.0334030455 -0.0102176123 0.0124726152 + 0.0347955192 0.0111094012 -0.0159413594 + -0.0428304408 -0.0185224629 0.0269659659 + 0.0605383307 0.0324421385 -0.0356698025 + -0.0725823665 -0.0447319248 0.0594448067 diff --git a/tests/benchmarks/Cu_FCC/Cu_fcc.refout b/tests/benchmarks/Cu_FCC/Cu_fcc.refout index 07b757b0..56b622a3 100644 --- a/tests/benchmarks/Cu_FCC/Cu_fcc.refout +++ b/tests/benchmarks/Cu_FCC/Cu_fcc.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 21:59:54 * +* Date: 01-Feb-2020 Start time: 05:31:33 * *************************************************************************** Input parameters *************************************************************************** CELL: 6.800000 6.800000 6.800000 FD_GRID: 34 34 34 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 2 2 2 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian @@ -39,13 +39,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: Cu_fcc.out +OUTPUT_FILE: Cu_FCC/Cu_fcc.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.200000 (Bohr) Number of symmetry adapted k-points: 4 -Output printed to : Cu_fcc.out +Output printed to : Cu_FCC/Cu_fcc.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 76 @@ -59,16 +59,16 @@ Estimated total memory usage : 589.54 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.8238142708E+02 9.528E-03 52.919 -2 -1.8238086930E+02 5.715E-03 18.489 -3 -1.8238045908E+02 2.314E-03 18.292 -4 -1.8238041503E+02 8.632E-04 18.131 -5 -1.8238041340E+02 4.418E-04 17.905 -6 -1.8238041267E+02 1.579E-04 17.887 -7 -1.8238041277E+02 7.819E-05 17.766 -8 -1.8238041283E+02 3.590E-05 18.221 -9 -1.8238041281E+02 1.421E-05 17.731 -10 -1.8238041286E+02 4.600E-06 17.827 +1 -1.8238142708E+02 9.528E-03 52.338 +2 -1.8238086930E+02 5.715E-03 18.028 +3 -1.8238045908E+02 2.314E-03 18.330 +4 -1.8238041503E+02 8.632E-04 17.963 +5 -1.8238041340E+02 4.418E-04 18.060 +6 -1.8238041267E+02 1.579E-04 17.981 +7 -1.8238041277E+02 7.819E-05 17.904 +8 -1.8238041283E+02 3.590E-05 18.180 +9 -1.8238041281E+02 1.421E-05 17.892 +10 -1.8238041286E+02 4.600E-06 17.873 Total number of SCF: 10 ==================================================================== Energy @@ -82,13 +82,13 @@ Entropy*kb*T : -2.6296649109E-03 (Ha) Fermi level : 2.6876242003E-01 (Ha) Average force : 3.1271067602E-02 (Ha/Bohr) Maximum force : 4.3810290290E-02 (Ha/Bohr) -Time for force calculation : 2.688 (sec) +Time for force calculation : 2.627 (sec) Pressure : 1.5463625045E+01 (GPa) -Time for pressure calculation : 3.914 (sec) +Time for pressure calculation : 3.811 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 265.471 sec +Total walltime : 256.355 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/Fe_411/Fe.inpt b/tests/benchmarks/Fe_411/Fe.inpt index 5ead25a9..0bd9db12 100644 --- a/tests/benchmarks/Fe_411/Fe.inpt +++ b/tests/benchmarks/Fe_411/Fe.inpt @@ -2,7 +2,7 @@ SPIN_TYP: 1 CELL: 21.68 5.42 5.42 FD_GRID: 168 42 42 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: GGA ELEC_TEMP_TYPE: gaussian TOL_SCF: 1e-6 diff --git a/tests/benchmarks/Fe_411/Fe.refout b/tests/benchmarks/Fe_411/Fe.refout index baa617bd..9514f04b 100644 --- a/tests/benchmarks/Fe_411/Fe.refout +++ b/tests/benchmarks/Fe_411/Fe.refout @@ -1,17 +1,18 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 21:59:58 * +* Date: 01-Feb-2020 Start time: 05:35:52 * *************************************************************************** Input parameters *************************************************************************** CELL: 21.680000 5.420000 5.420000 FD_GRID: 168 42 42 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 1 ELEC_TEMP_TYPE: gaussian SMEARING: 0.007349864 CHEB_DEGREE: 45 @@ -39,13 +40,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: Fe.out +OUTPUT_FILE: Fe_411/Fe.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.129048 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : Fe.out +Output printed to : Fe_411/Fe.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 128 @@ -59,34 +60,34 @@ Estimated total memory usage : 2.93 GB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1841640707E+02 2.5189E+01 3.387E-02 554.512 -2 -1.1842056507E+02 2.5917E+01 2.941E-02 191.522 -3 -1.1842105218E+02 2.5989E+01 4.777E-02 190.154 -4 -1.1842231333E+02 2.6000E+01 1.701E-02 194.049 -5 -1.1842248376E+02 2.6000E+01 1.524E-02 192.686 -6 -1.1842278553E+02 2.6000E+01 7.724E-03 191.026 -7 -1.1842279174E+02 2.6000E+01 5.586E-03 190.539 -8 -1.1842281168E+02 2.6000E+01 9.356E-04 192.393 -9 -1.1842281063E+02 2.6000E+01 1.389E-03 190.548 -10 -1.1842281317E+02 2.6000E+01 1.275E-03 188.388 -11 -1.1842281347E+02 2.6000E+01 1.757E-04 186.679 -12 -1.1842281349E+02 2.6000E+01 9.343E-05 187.289 -13 -1.1842281349E+02 2.6000E+01 4.655E-05 184.703 -14 -1.1842281349E+02 2.6000E+01 4.917E-05 184.832 -15 -1.1842281349E+02 2.6000E+01 1.250E-05 183.985 -16 -1.1842281349E+02 2.6000E+01 1.354E-05 183.812 -17 -1.1842281349E+02 2.6000E+01 6.555E-06 182.559 -18 -1.1842281349E+02 2.6000E+01 6.311E-06 183.722 -19 -1.1842281349E+02 2.6000E+01 4.876E-06 183.823 -20 -1.1842281349E+02 2.6000E+01 5.012E-06 183.716 -21 -1.1842281349E+02 2.6000E+01 3.237E-06 182.882 -22 -1.1842281349E+02 2.6000E+01 1.583E-06 182.824 -23 -1.1842281349E+02 2.6000E+01 1.997E-06 183.265 -24 -1.1842281349E+02 2.6000E+01 1.330E-06 182.931 -25 -1.1842281349E+02 2.6000E+01 1.405E-06 183.684 -26 -1.1842281349E+02 2.6000E+01 1.008E-06 183.552 -27 -1.1842281349E+02 2.6000E+01 1.108E-06 182.836 -28 -1.1842281349E+02 2.6000E+01 8.779E-07 183.816 +1 -1.1841640707E+02 2.5189E+01 3.387E-02 583.326 +2 -1.1842056507E+02 2.5917E+01 2.941E-02 201.930 +3 -1.1842105218E+02 2.5989E+01 4.777E-02 200.336 +4 -1.1842231333E+02 2.6000E+01 1.701E-02 205.730 +5 -1.1842248376E+02 2.6000E+01 1.524E-02 205.986 +6 -1.1842278553E+02 2.6000E+01 7.724E-03 203.670 +7 -1.1842279174E+02 2.6000E+01 5.586E-03 201.227 +8 -1.1842281168E+02 2.6000E+01 9.356E-04 202.290 +9 -1.1842281063E+02 2.6000E+01 1.389E-03 201.228 +10 -1.1842281317E+02 2.6000E+01 1.275E-03 199.291 +11 -1.1842281347E+02 2.6000E+01 1.757E-04 199.009 +12 -1.1842281349E+02 2.6000E+01 9.343E-05 198.771 +13 -1.1842281349E+02 2.6000E+01 4.655E-05 197.197 +14 -1.1842281349E+02 2.6000E+01 4.917E-05 196.630 +15 -1.1842281349E+02 2.6000E+01 1.250E-05 196.561 +16 -1.1842281349E+02 2.6000E+01 1.354E-05 195.181 +17 -1.1842281349E+02 2.6000E+01 6.555E-06 195.568 +18 -1.1842281349E+02 2.6000E+01 6.311E-06 195.049 +19 -1.1842281349E+02 2.6000E+01 4.876E-06 195.024 +20 -1.1842281349E+02 2.6000E+01 5.012E-06 195.126 +21 -1.1842281349E+02 2.6000E+01 3.237E-06 194.175 +22 -1.1842281349E+02 2.6000E+01 1.583E-06 194.566 +23 -1.1842281349E+02 2.6000E+01 1.997E-06 195.729 +24 -1.1842281349E+02 2.6000E+01 1.330E-06 195.123 +25 -1.1842281349E+02 2.6000E+01 1.405E-06 196.264 +26 -1.1842281349E+02 2.6000E+01 1.008E-06 195.966 +27 -1.1842281349E+02 2.6000E+01 1.108E-06 194.012 +28 -1.1842281349E+02 2.6000E+01 8.780E-07 195.425 Total number of SCF: 28 ==================================================================== Energy @@ -96,16 +97,16 @@ Total free energy : -9.4738250794E+02 (Ha) Band structure energy : -1.1554438339E+02 (Ha) Exchange correlation energy : -1.0139029613E+02 (Ha) Self and correction energy : -9.6862030389E+02 (Ha) -Entropy*kb*T : -1.0510154844E-02 (Ha) -Fermi level : 2.7894502489E-01 (Ha) +Entropy*kb*T : -1.0510154851E-02 (Ha) +Fermi level : 2.7894502499E-01 (Ha) Net Magnetization : 2.6000000004E+01 -Average force : 1.8054672077E-06 (Ha/Bohr) -Maximum force : 4.4568824943E-06 (Ha/Bohr) -Time for force calculation : 11.465 (sec) +Average force : 1.8055223010E-06 (Ha/Bohr) +Maximum force : 4.4569207549E-06 (Ha/Bohr) +Time for force calculation : 10.957 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5797.266 sec +Total walltime : 6162.443 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/Fe_411/Fe.refstatic b/tests/benchmarks/Fe_411/Fe.refstatic index dc13434e..3636eab1 100644 --- a/tests/benchmarks/Fe_411/Fe.refstatic +++ b/tests/benchmarks/Fe_411/Fe.refstatic @@ -11,11 +11,11 @@ Fractional coordinates of atoms: 0.7500000000 0.0000000000 0.0000000000 0.8750000000 0.5000000000 0.5000000000 Atomic forces (Ha/Bohr): - -0.0000026159 0.0000001600 -0.0000000322 - -0.0000027216 0.0000001243 -0.0000000717 - -0.0000012296 0.0000000755 0.0000000021 - 0.0000017962 0.0000000675 0.0000001042 - 0.0000044536 -0.0000000886 0.0000001467 - 0.0000004441 -0.0000001520 0.0000000272 - -0.0000006158 -0.0000001370 -0.0000000664 - 0.0000004890 -0.0000000497 -0.0000001099 + -0.0000026175 0.0000001599 -0.0000000322 + -0.0000027218 0.0000001243 -0.0000000717 + -0.0000012291 0.0000000755 0.0000000021 + 0.0000017963 0.0000000674 0.0000001042 + 0.0000044536 -0.0000000885 0.0000001467 + 0.0000004446 -0.0000001520 0.0000000271 + -0.0000006147 -0.0000001370 -0.0000000664 + 0.0000004886 -0.0000000497 -0.0000001099 diff --git a/tests/benchmarks/H2O_sheet/H2O_sheet.inpt b/tests/benchmarks/H2O_sheet/H2O_sheet.inpt index f0d5549c..b8e9ead1 100644 --- a/tests/benchmarks/H2O_sheet/H2O_sheet.inpt +++ b/tests/benchmarks/H2O_sheet/H2O_sheet.inpt @@ -2,7 +2,7 @@ CELL: 5.669178374980770 5.669178374980770 18.897261249935898 FD_GRID: 28 28 100 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D EXCHANGE_CORRELATION: GGA_PBE ELEC_TEMP_TYPE: fd #SMEARING: 0.003674932 diff --git a/tests/benchmarks/H2O_sheet/H2O_sheet.refout b/tests/benchmarks/H2O_sheet/H2O_sheet.refout index e6f39874..4d8874d9 100644 --- a/tests/benchmarks/H2O_sheet/H2O_sheet.refout +++ b/tests/benchmarks/H2O_sheet/H2O_sheet.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 21:59:55 * +* Date: 01-Feb-2020 Start time: 07:18:32 * *************************************************************************** Input parameters *************************************************************************** CELL: 5.669178 5.669178 18.897261 FD_GRID: 28 28 100 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D KPOINT_GRID: 2 2 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,7 +37,7 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: H2O_sheet.out +OUTPUT_FILE: H2O_sheet/H2O_sheet.out *************************************************************************** Initialization *************************************************************************** @@ -45,7 +45,7 @@ Mesh spacing in x-direction : 0.202471 (Bohr) Mesh spacing in y-direction : 0.202471 (Bohr) Mesh spacing in z direction : 0.188973 (Bohr) Number of symmetry adapted k-points: 2 -Output printed to : H2O_sheet.out +Output printed to : H2O_sheet/H2O_sheet.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 8 @@ -64,36 +64,36 @@ Estimated total memory usage : 298.44 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6942881670E+00 3.233E-01 19.377 -2 -5.7149135137E+00 6.738E-02 8.517 -3 -5.7150445929E+00 4.539E-02 8.575 -4 -5.7150925294E+00 1.634E-02 7.453 -5 -5.7151119488E+00 3.995E-03 7.705 -6 -5.7151129383E+00 6.736E-04 7.365 -7 -5.7151129491E+00 6.363E-04 6.837 -8 -5.7151130016E+00 7.221E-05 7.160 -9 -5.7151130038E+00 2.419E-05 7.131 -10 -5.7151130033E+00 3.353E-06 6.308 -11 -5.7151129996E+00 2.138E-06 5.949 -12 -5.7151130025E+00 3.747E-07 5.662 +1 -5.6942881670E+00 3.233E-01 17.701 +2 -5.7149135137E+00 6.738E-02 7.862 +3 -5.7150445929E+00 4.539E-02 7.938 +4 -5.7150925294E+00 1.634E-02 6.898 +5 -5.7151119488E+00 3.995E-03 7.194 +6 -5.7151129383E+00 6.736E-04 6.899 +7 -5.7151129491E+00 6.363E-04 6.468 +8 -5.7151130016E+00 7.221E-05 6.599 +9 -5.7151130038E+00 2.419E-05 6.612 +10 -5.7151130033E+00 3.353E-06 5.852 +11 -5.7151129996E+00 2.138E-06 5.662 +12 -5.7151130025E+00 3.747E-07 5.212 Total number of SCF: 12 ==================================================================== Energy ==================================================================== Free energy per atom : -5.7151130025E+00 (Ha/atom) Total free energy : -1.7145339007E+01 (Ha) -Band structure energy : -4.2314629320E+00 (Ha) +Band structure energy : -4.2314629324E+00 (Ha) Exchange correlation energy : -4.2225053630E+00 (Ha) Self and correction energy : -3.5815871121E+01 (Ha) Entropy*kb*T : -1.6280116866E-06 (Ha) -Fermi level : -1.0131803171E-01 (Ha) -Average force : 9.6124091430E-03 (Ha/Bohr) -Maximum force : 1.3401087348E-02 (Ha/Bohr) -Time for force calculation : 0.919 (sec) +Fermi level : -1.0131803175E-01 (Ha) +Average force : 9.6124091621E-03 (Ha/Bohr) +Maximum force : 1.3401087377E-02 (Ha/Bohr) +Time for force calculation : 0.796 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 134.361 sec +Total walltime : 115.279 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/H2O_sheet/H2O_sheet.refstatic b/tests/benchmarks/H2O_sheet/H2O_sheet.refstatic index 662c8f36..a1b360f4 100644 --- a/tests/benchmarks/H2O_sheet/H2O_sheet.refstatic +++ b/tests/benchmarks/H2O_sheet/H2O_sheet.refstatic @@ -8,4 +8,4 @@ Cartesian coordinates of atoms (Bohr): Atomic forces (Ha/Bohr): 0.0038301478 0.0000002654 0.0067005231 -0.0038304839 0.0000002660 0.0067005642 - 0.0000003361 -0.0000005313 -0.0134010873 + 0.0000003361 -0.0000005313 -0.0134010874 diff --git a/tests/benchmarks/H2O_wire/H2O_wire.inpt b/tests/benchmarks/H2O_wire/H2O_wire.inpt index d6d24d0b..916df79b 100644 --- a/tests/benchmarks/H2O_wire/H2O_wire.inpt +++ b/tests/benchmarks/H2O_wire/H2O_wire.inpt @@ -2,8 +2,7 @@ CELL: 14.000000000000000 14.000000000000000 6.000000000000000 FD_GRID: 70 70 30 FD_ORDER: 12 -#BC: D D P -BOUNDARY_CONDITION: 4 +BC: D D P EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: fd #SMEARING: 0.003674932 diff --git a/tests/benchmarks/H2O_wire/H2O_wire.refout b/tests/benchmarks/H2O_wire/H2O_wire.refout index 46f25e3e..52b4629e 100644 --- a/tests/benchmarks/H2O_wire/H2O_wire.refout +++ b/tests/benchmarks/H2O_wire/H2O_wire.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 21:59:59 * +* Date: 01-Feb-2020 Start time: 03:54:53 * *************************************************************************** Input parameters *************************************************************************** CELL: 14.000000 14.000000 6.000000 FD_GRID: 70 70 30 FD_ORDER: 12 -BOUNDARY_CONDITION: 4 +BC: D D P KPOINT_GRID: 1 1 2 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -37,13 +37,13 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: H2O_wire.out +OUTPUT_FILE: H2O_wire/H2O_wire.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.200000 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : H2O_wire.out +Output printed to : H2O_wire/H2O_wire.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 8 @@ -62,34 +62,34 @@ Estimated total memory usage : 459.21 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6924785350E+00 1.185E-01 23.717 -2 -5.7036358152E+00 4.254E-02 10.081 -3 -5.7038478905E+00 2.571E-02 9.606 -4 -5.7038909452E+00 2.894E-03 9.308 -5 -5.7038920065E+00 1.508E-03 8.783 -6 -5.7038924407E+00 2.697E-04 8.072 -7 -5.7038924384E+00 1.109E-04 8.491 -8 -5.7038923574E+00 2.276E-05 7.342 -9 -5.7038924027E+00 1.316E-05 7.053 -10 -5.7038923602E+00 1.701E-06 7.117 +1 -5.6924785350E+00 1.185E-01 28.714 +2 -5.7036358152E+00 4.254E-02 11.562 +3 -5.7038478905E+00 2.571E-02 11.017 +4 -5.7038909452E+00 2.894E-03 10.462 +5 -5.7038920065E+00 1.508E-03 10.242 +6 -5.7038924407E+00 2.697E-04 9.472 +7 -5.7038924384E+00 1.109E-04 9.829 +8 -5.7038923573E+00 2.276E-05 8.837 +9 -5.7038924027E+00 1.316E-05 8.563 +10 -5.7038923602E+00 1.701E-06 8.434 Total number of SCF: 10 ==================================================================== Energy ==================================================================== Free energy per atom : -5.7038923602E+00 (Ha/atom) Total free energy : -1.7111677081E+01 (Ha) -Band structure energy : -4.2864746445E+00 (Ha) +Band structure energy : -4.2864746446E+00 (Ha) Exchange correlation energy : -4.1163788926E+00 (Ha) Self and correction energy : -3.5340915938E+01 (Ha) -Entropy*kb*T : -1.3804473887E-06 (Ha) -Fermi level : -9.4697283635E-02 (Ha) -Average force : 1.4173736068E-02 (Ha/Bohr) -Maximum force : 1.7708485851E-02 (Ha/Bohr) -Time for force calculation : 0.919 (sec) +Entropy*kb*T : -1.3804473850E-06 (Ha) +Fermi level : -9.4697283658E-02 (Ha) +Average force : 1.4173736065E-02 (Ha/Bohr) +Maximum force : 1.7708485844E-02 (Ha/Bohr) +Time for force calculation : 0.943 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 116.344 sec +Total walltime : 156.087 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/MoS2/MoS2.inpt b/tests/benchmarks/MoS2/MoS2.inpt index be7c8028..2ec3f34f 100644 --- a/tests/benchmarks/MoS2/MoS2.inpt +++ b/tests/benchmarks/MoS2/MoS2.inpt @@ -5,7 +5,7 @@ LATVEC: CELL: 10.22 10.22 24.000 FD_GRID: 51 51 120 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PZ ELEC_TEMP_TYPE: gaussian TOL_SCF: 1e-6 diff --git a/tests/benchmarks/MoS2/MoS2.refout b/tests/benchmarks/MoS2/MoS2.refout index ab2cff96..87c1f604 100644 --- a/tests/benchmarks/MoS2/MoS2.refout +++ b/tests/benchmarks/MoS2/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 22:00:07 * +* Date: 01-Feb-2020 Start time: 03:57:37 * *************************************************************************** Input parameters *************************************************************************** @@ -13,7 +13,7 @@ LATVEC: 0.000000000000000 0.000000000000000 1.000000000000000 FD_GRID: 51 51 120 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 2 2 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian @@ -40,7 +40,7 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 -OUTPUT_FILE: MoS2.out +OUTPUT_FILE: MoS2/MoS2.out *************************************************************************** Initialization *************************************************************************** @@ -48,7 +48,7 @@ Mesh spacing in x-direction : 0.200392 (Bohr) Mesh spacing in y-direction : 0.200392 (Bohr) Mesh spacing in z direction : 0.200000 (Bohr) Number of symmetry adapted k-points: 2 -Output printed to : MoS2.out +Output printed to : MoS2/MoS2.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 26 @@ -67,53 +67,53 @@ Estimated total memory usage : 2.15 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9575925241E+01 1.284E-01 695.594 -2 -2.9854708899E+01 3.302E-01 256.310 -3 -2.9583746548E+01 1.203E-01 253.874 -4 -2.9576270671E+01 7.772E-02 252.480 -5 -2.9576289350E+01 8.039E-02 252.894 -6 -2.9573067054E+01 3.082E-02 253.975 -7 -2.9572684458E+01 3.853E-02 252.584 -8 -2.9572247344E+01 2.950E-02 251.227 -9 -2.9572171358E+01 2.679E-02 246.426 -10 -2.9571847538E+01 1.510E-02 253.240 -11 -2.9571822971E+01 1.200E-02 250.801 -12 -2.9571747198E+01 2.753E-03 250.884 -13 -2.9571744053E+01 4.338E-04 244.344 -14 -2.9571744093E+01 3.335E-04 238.698 -15 -2.9571744077E+01 1.776E-04 238.746 -16 -2.9571744068E+01 8.232E-05 235.724 -17 -2.9571744031E+01 2.872E-05 234.951 -18 -2.9571744034E+01 8.787E-06 233.757 -19 -2.9571744046E+01 7.403E-06 232.466 -20 -2.9571743971E+01 1.479E-06 228.673 -21 -2.9571743955E+01 1.930E-06 217.265 -22 -2.9571744020E+01 4.671E-07 212.046 +1 -2.9575925241E+01 1.284E-01 436.885 +2 -2.9854708899E+01 3.302E-01 176.648 +3 -2.9583746548E+01 1.203E-01 174.541 +4 -2.9576270671E+01 7.772E-02 169.891 +5 -2.9576289350E+01 8.039E-02 173.182 +6 -2.9573067054E+01 3.082E-02 175.017 +7 -2.9572684458E+01 3.853E-02 171.434 +8 -2.9572247344E+01 2.950E-02 170.353 +9 -2.9572171358E+01 2.679E-02 167.006 +10 -2.9571847538E+01 1.510E-02 175.042 +11 -2.9571822971E+01 1.200E-02 171.686 +12 -2.9571747198E+01 2.753E-03 170.139 +13 -2.9571744053E+01 4.338E-04 162.914 +14 -2.9571744093E+01 3.335E-04 160.117 +15 -2.9571744077E+01 1.776E-04 161.180 +16 -2.9571744068E+01 8.232E-05 160.167 +17 -2.9571744031E+01 2.872E-05 157.288 +18 -2.9571744034E+01 8.787E-06 158.092 +19 -2.9571744046E+01 7.403E-06 155.063 +20 -2.9571743971E+01 1.479E-06 151.103 +21 -2.9571743955E+01 1.930E-06 149.510 +22 -2.9571744020E+01 4.673E-07 146.527 Total number of SCF: 22 ==================================================================== Energy ==================================================================== Free energy per atom : -2.9571744020E+01 (Ha/atom) Total free energy : -8.8715232061E+01 (Ha) -Band structure energy : -1.7821037540E+01 (Ha) +Band structure energy : -1.7821037541E+01 (Ha) Exchange correlation energy : -1.1589060963E+01 (Ha) Self and correction energy : -1.8067570912E+02 (Ha) Entropy*kb*T : -1.1401927884E-02 (Ha) -Fermi level : -1.2688290914E-01 (Ha) -Average force : 2.9355423507E-02 (Ha/Bohr) -Maximum force : 4.3340690239E-02 (Ha/Bohr) -Time for force calculation : 8.179 (sec) +Fermi level : -1.2688290918E-01 (Ha) +Average force : 2.9355423726E-02 (Ha/Bohr) +Maximum force : 4.3340690538E-02 (Ha/Bohr) +Time for force calculation : 9.012 (sec) Stress (GPa): - 5.8681487730 0.0001021222 -0.0000011448 - 0.0000997765 6.2952003775 0.0000026070 - -0.0000011448 0.0000026070 3.4692902676 -Pressure : -5.2108798061E+00 (GPa) -Maximum stress : 6.2952003775E+00 (GPa) -Time for stress calculation : 22.348 (sec) + 5.8681487646 0.0001021273 -0.0000011457 + 0.0000997816 6.2952003701 0.0000026076 + -0.0000011457 0.0000026076 3.4692903067 +Pressure : -5.2108798138E+00 (GPa) +Maximum stress : 6.2952003701E+00 (GPa) +Time for stress calculation : 24.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6077.586 sec +Total walltime : 4136.398 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/MoS2/MoS2.refstatic b/tests/benchmarks/MoS2/MoS2.refstatic index b28af853..3d955b7f 100644 --- a/tests/benchmarks/MoS2/MoS2.refstatic +++ b/tests/benchmarks/MoS2/MoS2.refstatic @@ -7,5 +7,5 @@ Fractional coordinates of atoms: 0.6666666667 0.6666666667 0.3770000000 Atomic forces (Ha/Bohr): -0.0000013501 -0.0013849389 -0.0000000501 - 0.0000006457 0.0006924891 -0.0433351082 - 0.0000007045 0.0006924498 0.0433351583 + 0.0000006456 0.0006924891 -0.0433351085 + 0.0000007045 0.0006924498 0.0433351586 diff --git a/tests/benchmarks/Na_BCC/Na_bcc.inpt b/tests/benchmarks/Na_BCC/Na_bcc.inpt index c7230e9b..a11be7a2 100644 --- a/tests/benchmarks/Na_BCC/Na_bcc.inpt +++ b/tests/benchmarks/Na_BCC/Na_bcc.inpt @@ -2,7 +2,7 @@ CELL: 7.99 7.99 7.99 FD_GRID: 40 40 40 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1e-6 TOL_PSEUDOCHARGE: 1e-8 diff --git a/tests/benchmarks/Na_BCC/Na_bcc.refaimd b/tests/benchmarks/Na_BCC/Na_bcc.refaimd index 8e83c5bc..4543a92c 100644 --- a/tests/benchmarks/Na_BCC/Na_bcc.refaimd +++ b/tests/benchmarks/Na_BCC/Na_bcc.refaimd @@ -6,8 +6,8 @@ 1.8498423987E-04 -8.1163493373E-04 6.6371830427E-04 -1.8498423987E-04 8.1163493373E-04 -6.6371830427E-04 :F: - 2.4544639528E-03 2.4445079481E-03 -4.6431776848E-04 - -2.4544639528E-03 -2.4445079481E-03 4.6431776848E-04 + 2.4544639513E-03 2.4445079437E-03 -4.6431776679E-04 + -2.4544639513E-03 -2.4445079437E-03 4.6431776679E-04 :TEL: 1.0000000000E+04 :TIO: 1.0000000000E+04 :TE: -4.2499740691E+01 @@ -16,11 +16,11 @@ 7.8828635913E+00 7.2646997306E+00 7.5285719992E+00 4.2922114080E+00 3.7549506044E+00 3.4034043192E+00 :V: - 1.8738495257E-04 -8.0903469167E-04 6.6308866813E-04 - -1.8738495257E-04 8.0903469167E-04 -6.6308866813E-04 + 1.8738495256E-04 -8.0903469168E-04 6.6308866812E-04 + -1.8738495256E-04 8.0903469168E-04 -6.6308866812E-04 :F: - 2.4127451006E-03 2.8272272738E-03 -8.1220762070E-04 - -2.4127451006E-03 -2.8272272738E-03 8.1220762070E-04 + 2.4127450951E-03 2.8272272706E-03 -8.1220764112E-04 + -2.4127450951E-03 -2.8272272706E-03 8.1220764112E-04 :TEL: 9.9633381978E+03 :TIO: 9.9633381978E+03 :TE: -4.2499741527E+01 @@ -29,102 +29,102 @@ 7.8906595417E+00 7.2313107762E+00 7.5559684334E+00 4.2844154577E+00 3.7883395587E+00 3.3760078850E+00 :V: - 1.8974498166E-04 -8.0605874220E-04 6.6211073156E-04 - -1.8974498166E-04 8.0605874220E-04 -6.6211073156E-04 + 1.8974498166E-04 -8.0605874220E-04 6.6211073153E-04 + -1.8974498166E-04 8.0605874220E-04 -6.6211073153E-04 :F: - 2.3719819460E-03 3.2062178129E-03 -1.1704626711E-03 - -2.3719819460E-03 -3.2062178129E-03 1.1704626711E-03 -:TEL: 9.9173532428E+03 -:TIO: 9.9173532428E+03 + 2.3719819427E-03 3.2062178175E-03 -1.1704626763E-03 + -2.3719819427E-03 -3.2062178175E-03 1.1704626763E-03 +:TEL: 9.9173532426E+03 +:TIO: 9.9173532426E+03 :TE: -4.2499626135E+01 :MDSTEP: 4 :R: 7.8985522276E+00 7.1980525798E+00 7.5833171331E+00 4.2765227717E+00 3.8215977551E+00 3.3486591853E+00 :V: - 1.9206562121E-04 -8.0270833543E-04 6.6077439440E-04 - -1.9206562121E-04 8.0270833543E-04 -6.6077439440E-04 + 1.9206562120E-04 -8.0270833543E-04 6.6077439437E-04 + -1.9206562120E-04 8.0270833543E-04 -6.6077439437E-04 :F: - 2.3328866547E-03 3.5864026235E-03 -1.5388295813E-03 - -2.3328866547E-03 -3.5864026235E-03 1.5388295813E-03 -:TEL: 9.8620215993E+03 -:TIO: 9.8620215993E+03 + 2.3328866551E-03 3.5864026195E-03 -1.5388295822E-03 + -2.3328866551E-03 -3.5864026195E-03 1.5388295822E-03 +:TEL: 9.8620215990E+03 +:TIO: 9.8620215990E+03 :TE: -4.2499481140E+01 :MDSTEP: 5 :R: 7.9065400548E+00 7.1649406463E+00 7.6106030753E+00 4.2685349446E+00 3.8547096887E+00 3.3213732431E+00 :V: - 1.9435044840E-04 -7.9898470335E-04 6.5906732710E-04 - -1.9435044840E-04 7.9898470335E-04 -6.5906732710E-04 + 1.9435044840E-04 -7.9898470335E-04 6.5906732707E-04 + -1.9435044840E-04 7.9898470335E-04 -6.5906732707E-04 :F: - 2.2993759339E-03 3.9628954629E-03 -1.9220815926E-03 - -2.2993759339E-03 -3.9628954629E-03 1.9220815926E-03 -:TEL: 9.7973164444E+03 -:TIO: 9.7973164444E+03 + 2.2993759363E-03 3.9628954730E-03 -1.9220815936E-03 + -2.2993759363E-03 -3.9628954730E-03 1.9220815936E-03 +:TEL: 9.7973164440E+03 +:TIO: 9.7973164440E+03 :TE: -4.2499306837E+01 :MDSTEP: 6 :R: 7.9146216565E+00 7.1319903300E+00 7.6378106300E+00 4.2604533428E+00 3.8876600050E+00 3.2941656885E+00 :V: - 1.9660197811E-04 -7.9489102947E-04 6.5697908112E-04 - -1.9660197811E-04 7.9489102947E-04 -6.5697908112E-04 + 1.9660197810E-04 -7.9489102947E-04 6.5697908109E-04 + -1.9660197810E-04 7.9489102947E-04 -6.5697908109E-04 :F: - 2.2653792668E-03 4.3366260015E-03 -2.3116319031E-03 - -2.2653792668E-03 -4.3366260015E-03 2.3116319031E-03 -:TEL: 9.7232727638E+03 -:TIO: 9.7232727638E+03 + 2.2653792688E-03 4.3366259985E-03 -2.3116319012E-03 + -2.2653792688E-03 -4.3366259985E-03 2.3116319012E-03 +:TEL: 9.7232727635E+03 +:TIO: 9.7232727635E+03 :TE: -4.2499105092E+01 :MDSTEP: 7 :R: 7.9227956463E+00 7.0992168726E+00 7.6649239102E+00 4.2522793530E+00 3.9204334623E+00 3.2670524082E+00 :V: - 1.9882068266E-04 -7.9042921099E-04 6.5450004129E-04 - -1.9882068266E-04 7.9042921099E-04 -6.5450004129E-04 + 1.9882068265E-04 -7.9042921099E-04 6.5450004126E-04 + -1.9882068265E-04 7.9042921099E-04 -6.5450004126E-04 :F: - 2.2328261498E-03 4.7092724511E-03 -2.7143777114E-03 - -2.2328261498E-03 -4.7092724511E-03 2.7143777114E-03 -:TEL: 9.6399259864E+03 -:TIO: 9.6399259864E+03 + 2.2328261469E-03 4.7092724428E-03 -2.7143777139E-03 + -2.2328261469E-03 -4.7092724428E-03 2.7143777139E-03 +:TEL: 9.6399259861E+03 +:TIO: 9.6399259861E+03 :TE: -4.2498877729E+01 :MDSTEP: 8 :R: 7.9310606966E+00 7.0666354718E+00 7.6919264911E+00 - 4.2440143027E+00 3.9530148632E+00 3.2400498273E+00 + 4.2440143027E+00 3.9530148632E+00 3.2400498274E+00 :V: - 2.0100522824E-04 -7.8559931446E-04 6.5161732137E-04 - -2.0100522824E-04 7.8559931446E-04 -6.5161732137E-04 + 2.0100522824E-04 -7.8559931445E-04 6.5161732135E-04 + -2.0100522824E-04 7.8559931445E-04 -6.5161732135E-04 :F: - 2.1961253092E-03 5.0828680925E-03 -3.1300536023E-03 - -2.1961253092E-03 -5.0828680925E-03 3.1300536023E-03 -:TEL: 9.5472585180E+03 -:TIO: 9.5472585180E+03 + 2.1961253419E-03 5.0828681087E-03 -3.1300536026E-03 + -2.1961253419E-03 -5.0828681087E-03 3.1300536026E-03 +:TEL: 9.5472585176E+03 +:TIO: 9.5472585176E+03 :TE: -4.2498626276E+01 :MDSTEP: 9 :R: - 7.9394153107E+00 7.0342613635E+00 7.7188014202E+00 + 7.9394153107E+00 7.0342613635E+00 7.7188014201E+00 4.2356596886E+00 3.9853889714E+00 3.2131748983E+00 :V: - 2.0315298259E-04 -7.8039753172E-04 6.4831664783E-04 - -2.0315298259E-04 7.8039753172E-04 -6.4831664783E-04 + 2.0315298263E-04 -7.8039753171E-04 6.4831664781E-04 + -2.0315298263E-04 7.8039753171E-04 -6.4831664781E-04 :F: - 2.1582355680E-03 5.4632351833E-03 -3.5617376196E-03 - -2.1582355680E-03 -5.4632351833E-03 3.5617376196E-03 -:TEL: 9.4451969581E+03 -:TIO: 9.4451969581E+03 + 2.1582355983E-03 5.4632351793E-03 -3.5617375950E-03 + -2.1582355983E-03 -5.4632351793E-03 3.5617375950E-03 +:TEL: 9.4451969579E+03 +:TIO: 9.4451969579E+03 :TE: -4.2498350294E+01 :MDSTEP: 10 :R: 7.9478579432E+00 7.0021100603E+00 7.7455310922E+00 4.2272170561E+00 4.0175402746E+00 3.1864452262E+00 :V: - 2.0526179022E-04 -7.7482075072E-04 6.4458340831E-04 - -2.0526179022E-04 7.7482075072E-04 -6.4458340831E-04 + 2.0526179026E-04 -7.7482075072E-04 6.4458340831E-04 + -2.0526179026E-04 7.7482075072E-04 -6.4458340831E-04 :F: - 2.1171646398E-03 5.8431402019E-03 -4.0070385917E-03 - -2.1171646398E-03 -5.8431402019E-03 4.0070385917E-03 -:TEL: 9.3336959995E+03 -:TIO: 9.3336959995E+03 + 2.1171646136E-03 5.8431401887E-03 -4.0070385931E-03 + -2.1171646136E-03 -5.8431401887E-03 4.0070385931E-03 +:TEL: 9.3336959997E+03 +:TIO: 9.3336959997E+03 :TE: -4.2498050915E+01 diff --git a/tests/benchmarks/Na_BCC/Na_bcc.refout b/tests/benchmarks/Na_BCC/Na_bcc.refout index 9462e505..19821b2d 100644 --- a/tests/benchmarks/Na_BCC/Na_bcc.refout +++ b/tests/benchmarks/Na_BCC/Na_bcc.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 16-Dec-2019 Start time: 21:59:56 * +* Date: 01-Feb-2020 Start time: 05:06:24 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.990000 7.990000 7.990000 FD_GRID: 40 40 40 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 2 2 2 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -47,13 +47,13 @@ PRINT_MDOUT: 1 PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 1 -OUTPUT_FILE: Na_bcc.out +OUTPUT_FILE: Na_BCC/Na_bcc.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.199750 (Bohr) Number of symmetry adapted k-points: 4 -Output printed to : Na_bcc.out +Output printed to : Na_BCC/Na_bcc.out Total number of atom types : 1 Total number of atoms : 2 Total number of electrons : 18 @@ -68,14 +68,14 @@ Estimated total memory usage : 961.91 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2520557491E+01 4.477E-02 239.129 -2 -4.2522695638E+01 2.314E-02 78.304 -3 -4.2523485330E+01 2.248E-03 78.097 -4 -4.2523491556E+01 3.946E-04 78.007 -5 -4.2523491765E+01 8.986E-05 77.827 -6 -4.2523491767E+01 1.096E-05 78.240 -7 -4.2523491771E+01 2.426E-06 77.652 -8 -4.2523491770E+01 6.916E-07 77.700 +1 -4.2520557491E+01 4.477E-02 86.513 +2 -4.2522695638E+01 2.314E-02 29.691 +3 -4.2523485330E+01 2.248E-03 29.419 +4 -4.2523491556E+01 3.946E-04 29.697 +5 -4.2523491765E+01 8.986E-05 29.237 +6 -4.2523491767E+01 1.096E-05 29.597 +7 -4.2523491771E+01 2.426E-06 29.330 +8 -4.2523491770E+01 6.916E-07 29.126 Total number of SCF: 8 ==================================================================== Energy @@ -86,24 +86,24 @@ Band structure energy : -1.8676980071E+01 (Ha) Exchange correlation energy : -1.2142438522E+01 (Ha) Self and correction energy : -9.4228273054E+01 (Ha) Entropy*kb*T : -6.3655333231E-02 (Ha) -Fermi level : 3.5134348993E-03 (Ha) -Average force : 3.4950827450E-03 (Ha/Bohr) -Maximum force : 3.4950827450E-03 (Ha/Bohr) -Time for force calculation : 3.363 (sec) -Relax time : 867.517 (sec) +Fermi level : 3.5134348992E-03 (Ha) +Average force : 3.4950827406E-03 (Ha/Bohr) +Maximum force : 3.4950827406E-03 (Ha/Bohr) +Time for force calculation : 3.264 (sec) +Relax time : 326.427 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2505087566E+01 1.132E-01 80.009 -2 -4.2517983988E+01 6.038E-02 80.010 -3 -4.2523393093E+01 2.811E-03 77.052 -4 -4.2523404707E+01 7.524E-04 78.062 -5 -4.2523405517E+01 1.352E-04 77.762 -6 -4.2523405540E+01 2.399E-05 77.437 -7 -4.2523405547E+01 2.219E-06 77.651 -8 -4.2523405544E+01 1.066E-06 78.024 -9 -4.2523405530E+01 1.525E-07 77.279 +1 -4.2505087566E+01 1.132E-01 30.045 +2 -4.2517983988E+01 6.038E-02 30.045 +3 -4.2523393093E+01 2.811E-03 29.845 +4 -4.2523404707E+01 7.524E-04 29.593 +5 -4.2523405517E+01 1.352E-04 29.713 +6 -4.2523405540E+01 2.399E-05 29.215 +7 -4.2523405547E+01 2.219E-06 29.869 +8 -4.2523405544E+01 1.066E-06 29.105 +9 -4.2523405530E+01 1.525E-07 29.065 Total number of SCF: 9 ==================================================================== Energy @@ -114,24 +114,24 @@ Band structure energy : -1.8678396294E+01 (Ha) Exchange correlation energy : -1.2142561152E+01 (Ha) Self and correction energy : -9.4228274831E+01 (Ha) Entropy*kb*T : -6.3654958354E-02 (Ha) -Fermi level : 3.5057444963E-03 (Ha) -Average force : 3.8045018330E-03 (Ha/Bohr) -Maximum force : 3.8045018330E-03 (Ha/Bohr) -Time for force calculation : 3.258 (sec) -Relax time : 704.047 (sec) +Fermi level : 3.5057444962E-03 (Ha) +Average force : 3.8045018315E-03 (Ha/Bohr) +Maximum force : 3.8045018315E-03 (Ha/Bohr) +Time for force calculation : 3.212 (sec) +Relax time : 269.981 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2504916675E+01 1.130E-01 78.472 -2 -4.2517783584E+01 6.021E-02 78.472 -3 -4.2523168279E+01 2.877E-03 77.277 -4 -4.2523180232E+01 7.455E-04 76.716 -5 -4.2523180901E+01 1.392E-04 77.183 -6 -4.2523180924E+01 2.622E-05 77.079 -7 -4.2523180932E+01 2.132E-06 76.516 -8 -4.2523180928E+01 1.009E-06 76.874 -9 -4.2523180919E+01 1.654E-07 77.028 +1 -4.2504916675E+01 1.130E-01 30.178 +2 -4.2517783584E+01 6.021E-02 30.179 +3 -4.2523168279E+01 2.877E-03 29.370 +4 -4.2523180232E+01 7.455E-04 29.701 +5 -4.2523180901E+01 1.392E-04 29.276 +6 -4.2523180924E+01 2.622E-05 29.437 +7 -4.2523180932E+01 2.132E-06 29.160 +8 -4.2523180928E+01 1.009E-06 29.449 +9 -4.2523180919E+01 1.654E-07 29.883 Total number of SCF: 9 ==================================================================== Energy @@ -141,21 +141,21 @@ Total free energy : -8.5046361838E+01 (Ha) Band structure energy : -1.8680507681E+01 (Ha) Exchange correlation energy : -1.2142708925E+01 (Ha) Self and correction energy : -9.4228277130E+01 (Ha) -Entropy*kb*T : -6.3070103866E-02 (Ha) -Fermi level : 3.5799819651E-03 (Ha) -Average force : 4.1564544843E-03 (Ha/Bohr) -Maximum force : 4.1564544843E-03 (Ha/Bohr) -Time for force calculation : 3.259 (sec) -Relax time : 697.850 (sec) +Entropy*kb*T : -6.3070103865E-02 (Ha) +Fermi level : 3.5799819653E-03 (Ha) +Average force : 4.1564544875E-03 (Ha/Bohr) +Maximum force : 4.1564544875E-03 (Ha/Bohr) +Time for force calculation : 3.226 (sec) +Relax time : 269.825 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2522904116E+01 2.695E-03 78.028 -2 -4.2522904497E+01 1.888E-03 78.029 -3 -4.2522904512E+01 6.194E-06 76.719 -4 -4.2522904506E+01 4.026E-06 76.483 -5 -4.2522904505E+01 8.435E-07 76.210 +1 -4.2522904116E+01 2.695E-03 29.941 +2 -4.2522904497E+01 1.888E-03 29.942 +3 -4.2522904512E+01 6.194E-06 28.760 +4 -4.2522904506E+01 4.026E-06 28.569 +5 -4.2522904505E+01 8.435E-07 28.063 Total number of SCF: 5 ==================================================================== Energy @@ -165,22 +165,22 @@ Total free energy : -8.5045809010E+01 (Ha) Band structure energy : -1.8683068398E+01 (Ha) Exchange correlation energy : -1.2142884471E+01 (Ha) Self and correction energy : -9.4228277163E+01 (Ha) -Entropy*kb*T : -6.2338681620E-02 (Ha) -Fermi level : 3.6735795207E-03 (Ha) -Average force : 4.5467175414E-03 (Ha/Bohr) -Maximum force : 4.5467175414E-03 (Ha/Bohr) -Time for force calculation : 3.230 (sec) -Relax time : 388.228 (sec) +Entropy*kb*T : -6.2338681617E-02 (Ha) +Fermi level : 3.6735795212E-03 (Ha) +Average force : 4.5467175388E-03 (Ha/Bohr) +Maximum force : 4.5467175388E-03 (Ha/Bohr) +Time for force calculation : 3.218 (sec) +Relax time : 148.130 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2522576125E+01 2.708E-03 78.076 -2 -4.2522576504E+01 1.897E-03 78.077 -3 -4.2522576522E+01 2.270E-05 76.480 -4 -4.2522576527E+01 8.692E-06 76.921 -5 -4.2522576526E+01 1.588E-06 76.815 -6 -4.2522576521E+01 1.002E-07 75.969 +1 -4.2522576125E+01 2.708E-03 28.846 +2 -4.2522576504E+01 1.897E-03 28.847 +3 -4.2522576522E+01 2.270E-05 28.573 +4 -4.2522576527E+01 8.692E-06 28.521 +5 -4.2522576526E+01 1.588E-06 28.422 +6 -4.2522576521E+01 1.002E-07 28.396 Total number of SCF: 6 ==================================================================== Energy @@ -190,22 +190,22 @@ Total free energy : -8.5045153042E+01 (Ha) Band structure energy : -1.8686103404E+01 (Ha) Exchange correlation energy : -1.2143088750E+01 (Ha) Self and correction energy : -9.4228274737E+01 (Ha) -Entropy*kb*T : -6.1461785363E-02 (Ha) -Fermi level : 3.7865411036E-03 (Ha) -Average force : 4.9685076013E-03 (Ha/Bohr) -Maximum force : 4.9685076013E-03 (Ha/Bohr) -Time for force calculation : 3.224 (sec) -Relax time : 465.160 (sec) +Entropy*kb*T : -6.1461785359E-02 (Ha) +Fermi level : 3.7865411043E-03 (Ha) +Average force : 4.9685076108E-03 (Ha/Bohr) +Maximum force : 4.9685076108E-03 (Ha/Bohr) +Time for force calculation : 3.207 (sec) +Relax time : 175.636 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2522198515E+01 2.708E-03 77.890 -2 -4.2522198891E+01 1.897E-03 77.891 -3 -4.2522198909E+01 1.856E-05 76.169 -4 -4.2522198909E+01 7.720E-06 76.907 -5 -4.2522198909E+01 1.440E-06 76.450 -6 -4.2522198914E+01 1.444E-07 76.216 +1 -4.2522198515E+01 2.708E-03 28.760 +2 -4.2522198891E+01 1.897E-03 28.761 +3 -4.2522198909E+01 1.856E-05 28.467 +4 -4.2522198909E+01 7.720E-06 28.523 +5 -4.2522198909E+01 1.440E-06 28.154 +6 -4.2522198914E+01 1.444E-07 28.344 Total number of SCF: 6 ==================================================================== Energy @@ -215,22 +215,22 @@ Total free energy : -8.5044397828E+01 (Ha) Band structure energy : -1.8689599865E+01 (Ha) Exchange correlation energy : -1.2143318581E+01 (Ha) Self and correction energy : -9.4228272029E+01 (Ha) -Entropy*kb*T : -6.0440786028E-02 (Ha) -Fermi level : 3.9189635745E-03 (Ha) -Average force : 5.4112762224E-03 (Ha/Bohr) -Maximum force : 5.4112762224E-03 (Ha/Bohr) -Time for force calculation : 3.250 (sec) -Relax time : 464.069 (sec) +Entropy*kb*T : -6.0440786023E-02 (Ha) +Fermi level : 3.9189635752E-03 (Ha) +Average force : 5.4112762200E-03 (Ha/Bohr) +Maximum force : 5.4112762200E-03 (Ha/Bohr) +Time for force calculation : 3.210 (sec) +Relax time : 174.659 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2521773206E+01 2.738E-03 78.139 -2 -4.2521773581E+01 1.918E-03 78.140 -3 -4.2521773596E+01 1.542E-05 76.754 -4 -4.2521773588E+01 7.189E-06 76.076 -5 -4.2521773580E+01 1.243E-06 76.688 -6 -4.2521773594E+01 1.240E-07 76.508 +1 -4.2521773206E+01 2.738E-03 28.923 +2 -4.2521773581E+01 1.918E-03 28.923 +3 -4.2521773596E+01 1.542E-05 28.169 +4 -4.2521773588E+01 7.189E-06 28.588 +5 -4.2521773580E+01 1.243E-06 28.484 +6 -4.2521773594E+01 1.240E-07 28.292 Total number of SCF: 6 ==================================================================== Energy @@ -240,22 +240,22 @@ Total free energy : -8.5043547187E+01 (Ha) Band structure energy : -1.8693570327E+01 (Ha) Exchange correlation energy : -1.2143574119E+01 (Ha) Self and correction energy : -9.4228271222E+01 (Ha) -Entropy*kb*T : -5.9278385678E-02 (Ha) -Fermi level : 4.0707785534E-03 (Ha) -Average force : 5.8762748399E-03 (Ha/Bohr) -Maximum force : 5.8762748399E-03 (Ha/Bohr) -Time for force calculation : 3.230 (sec) -Relax time : 464.614 (sec) +Entropy*kb*T : -5.9278385673E-02 (Ha) +Fermi level : 4.0707785542E-03 (Ha) +Average force : 5.8762748333E-03 (Ha/Bohr) +Maximum force : 5.8762748333E-03 (Ha/Bohr) +Time for force calculation : 3.258 (sec) +Relax time : 175.299 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2521301657E+01 2.731E-03 77.887 -2 -4.2521302027E+01 1.913E-03 77.888 -3 -4.2521302035E+01 1.518E-05 76.477 -4 -4.2521302040E+01 7.353E-06 76.270 -5 -4.2521302047E+01 1.205E-06 76.446 -6 -4.2521302045E+01 1.216E-07 76.606 +1 -4.2521301657E+01 2.731E-03 29.252 +2 -4.2521302027E+01 1.913E-03 29.253 +3 -4.2521302035E+01 1.518E-05 28.606 +4 -4.2521302040E+01 7.353E-06 28.755 +5 -4.2521302047E+01 1.205E-06 28.482 +6 -4.2521302045E+01 1.216E-07 28.705 Total number of SCF: 6 ==================================================================== Energy @@ -265,22 +265,22 @@ Total free energy : -8.5042604091E+01 (Ha) Band structure energy : -1.8698024378E+01 (Ha) Exchange correlation energy : -1.2143854462E+01 (Ha) Self and correction energy : -9.4228273021E+01 (Ha) -Entropy*kb*T : -5.7977681305E-02 (Ha) -Fermi level : 4.2418367507E-03 (Ha) -Average force : 6.3604834701E-03 (Ha/Bohr) -Maximum force : 6.3604834701E-03 (Ha/Bohr) -Time for force calculation : 3.256 (sec) -Relax time : 464.409 (sec) +Entropy*kb*T : -5.7977681300E-02 (Ha) +Fermi level : 4.2418367514E-03 (Ha) +Average force : 6.3604834944E-03 (Ha/Bohr) +Maximum force : 6.3604834944E-03 (Ha/Bohr) +Time for force calculation : 3.269 (sec) +Relax time : 176.725 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2520783283E+01 2.686E-03 78.150 -2 -4.2520783647E+01 1.881E-03 78.150 -3 -4.2520783656E+01 1.289E-05 76.797 -4 -4.2520783667E+01 6.768E-06 76.687 -5 -4.2520783668E+01 1.214E-06 76.961 -6 -4.2520783656E+01 1.115E-07 76.825 +1 -4.2520783283E+01 2.686E-03 29.663 +2 -4.2520783647E+01 1.881E-03 29.663 +3 -4.2520783656E+01 1.289E-05 28.474 +4 -4.2520783667E+01 6.768E-06 28.751 +5 -4.2520783668E+01 1.214E-06 28.514 +6 -4.2520783656E+01 1.115E-07 28.286 Total number of SCF: 6 ==================================================================== Energy @@ -290,22 +290,22 @@ Total free energy : -8.5041567311E+01 (Ha) Band structure energy : -1.8702974465E+01 (Ha) Exchange correlation energy : -1.2144158758E+01 (Ha) Self and correction energy : -9.4228275373E+01 (Ha) -Entropy*kb*T : -5.6541375149E-02 (Ha) -Fermi level : 4.4320631446E-03 (Ha) -Average force : 6.8695628904E-03 (Ha/Bohr) -Maximum force : 6.8695628904E-03 (Ha/Bohr) -Time for force calculation : 3.249 (sec) -Relax time : 466.451 (sec) +Entropy*kb*T : -5.6541375144E-02 (Ha) +Fermi level : 4.4320631452E-03 (Ha) +Average force : 6.8695628840E-03 (Ha/Bohr) +Maximum force : 6.8695628840E-03 (Ha/Bohr) +Time for force calculation : 3.215 (sec) +Relax time : 176.510 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2520219076E+01 2.749E-03 78.083 -2 -4.2520219441E+01 1.926E-03 78.084 -3 -4.2520219451E+01 1.119E-05 76.543 -4 -4.2520219449E+01 5.971E-06 76.476 -5 -4.2520219449E+01 1.228E-06 76.462 -6 -4.2520219450E+01 7.884E-08 76.453 +1 -4.2520219076E+01 2.749E-03 28.904 +2 -4.2520219441E+01 1.926E-03 28.904 +3 -4.2520219451E+01 1.119E-05 28.150 +4 -4.2520219449E+01 5.971E-06 28.663 +5 -4.2520219449E+01 1.228E-06 28.375 +6 -4.2520219450E+01 7.884E-08 28.447 Total number of SCF: 6 ==================================================================== Energy @@ -315,16 +315,16 @@ Total free energy : -8.5040438900E+01 (Ha) Band structure energy : -1.8708431050E+01 (Ha) Exchange correlation energy : -1.2144484171E+01 (Ha) Self and correction energy : -9.4228276717E+01 (Ha) -Entropy*kb*T : -5.4971783162E-02 (Ha) -Fermi level : 4.6415442145E-03 (Ha) -Average force : 7.3946623862E-03 (Ha/Bohr) -Maximum force : 7.3946623862E-03 (Ha/Bohr) -Time for force calculation : 3.230 (sec) -Relax time : 464.838 (sec) +Entropy*kb*T : -5.4971783160E-02 (Ha) +Fermi level : 4.6415442148E-03 (Ha) +Average force : 7.3946623690E-03 (Ha/Bohr) +Maximum force : 7.3946623690E-03 (Ha/Bohr) +Time for force calculation : 3.185 (sec) +Relax time : 175.173 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5448.586 sec +Total walltime : 2084.404 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/Na_BCC/Na_bcc.refrestart b/tests/benchmarks/Na_BCC/Na_bcc.refrestart index 79012897..fa7d5bd6 100644 --- a/tests/benchmarks/Na_BCC/Na_bcc.refrestart +++ b/tests/benchmarks/Na_BCC/Na_bcc.refrestart @@ -3,7 +3,7 @@ 7.9478579432E+00 7.0021100603E+00 7.7455310922E+00 4.2272170561E+00 4.0175402746E+00 3.1864452262E+00 :V: - 2.0526179022E-04 -7.7482075072E-04 6.4458340831E-04 - -2.0526179022E-04 7.7482075072E-04 -6.4458340831E-04 -:TEL: 9.3336959995E+03 -:TIO: 9.3336959995E+03 + 2.0526179026E-04 -7.7482075072E-04 6.4458340831E-04 + -2.0526179026E-04 7.7482075072E-04 -6.4458340831E-04 +:TEL: 9.3336959997E+03 +:TIO: 9.3336959997E+03 diff --git a/tests/benchmarks/O2/O2.inpt b/tests/benchmarks/O2/O2.inpt index 7b7e6bac..f6423cce 100644 --- a/tests/benchmarks/O2/O2.inpt +++ b/tests/benchmarks/O2/O2.inpt @@ -3,7 +3,7 @@ SPIN_TYP: 1 CELL: 21 18 18 FD_GRID: 105 90 90 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D EXCHANGE_CORRELATION: LDA_PW ELEC_TEMP_TYPE: fermi-dirac MIXING_VARIABLE: potential diff --git a/tests/benchmarks/O2/O2.refgeopt b/tests/benchmarks/O2/O2.refgeopt index 7e590ab0..8d0b5dce 100644 --- a/tests/benchmarks/O2/O2.refgeopt +++ b/tests/benchmarks/O2/O2.refgeopt @@ -3,47 +3,47 @@ 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 1.2000000000E+01 9.0000000000E+00 9.0000000000E+00 :F: - 1.7327484585E-01 2.8808758798E-07 4.9384517938E-07 - -1.7327484585E-01 -2.8808758798E-07 -4.9384517938E-07 + 1.7327484586E-01 2.8811128281E-07 4.9385718411E-07 + -1.7327484586E-01 -2.8811128281E-07 -4.9385718411E-07 :RELAXSTEP: 2 :R: 9.0035355339E+00 9.0000000059E+00 9.0000000101E+00 1.1996464466E+01 8.9999999941E+00 8.9999999899E+00 :F: - 1.7337976166E-01 3.1877181075E-08 8.4318102997E-09 - -1.7337976166E-01 -3.1877181075E-08 -8.4318102997E-09 + 1.7337976162E-01 3.1898401134E-08 8.4263725660E-09 + -1.7337976162E-01 -3.1898401134E-08 -8.4263725660E-09 :RELAXSTEP: 3 :R: - 9.1449568901E+00 9.0000000319E+00 9.0000000170E+00 - 1.1855043110E+01 8.9999999681E+00 8.9999999830E+00 + 9.1449568901E+00 9.0000000319E+00 9.0000000169E+00 + 1.1855043110E+01 8.9999999681E+00 8.9999999831E+00 :F: - 1.6032911283E-01 -2.2113154626E-07 -6.5542045273E-08 - -1.6032911283E-01 2.2113154626E-07 6.5542045273E-08 + 1.6032911274E-01 -2.2112733882E-07 -6.5539867436E-08 + -1.6032911274E-01 2.2112733882E-07 6.5539867436E-08 :RELAXSTEP: 4 :R: 9.2863782464E+00 8.9999998368E+00 8.9999999591E+00 1.1713621754E+01 9.0000001632E+00 9.0000000409E+00 :F: - 8.8091987995E-02 8.4271996445E-08 2.5353263705E-08 - -8.8091987995E-02 -8.4271996445E-08 -2.5353263705E-08 + 8.8091988027E-02 8.4296999967E-08 2.5344877995E-08 + -8.8091988027E-02 -8.4296999967E-08 -2.5344877995E-08 :RELAXSTEP: 5 :R: - 9.3726087577E+00 8.9999999193E+00 8.9999999840E+00 - 1.1627391242E+01 9.0000000807E+00 9.0000000160E+00 + 9.3726087578E+00 8.9999999194E+00 8.9999999839E+00 + 1.1627391242E+01 9.0000000806E+00 9.0000000161E+00 :F: - -1.9381616251E-02 4.9057825281E-09 1.8128939497E-09 - 1.9381616251E-02 -4.9057825281E-09 -1.8128939497E-09 + -1.9381617083E-02 4.9066272147E-09 1.7992199126E-09 + 1.9381617083E-02 -4.9066272147E-09 -1.7992199126E-09 :RELAXSTEP: 6 :R: - 9.3570580865E+00 8.9999999122E+00 8.9999999819E+00 + 9.3570580861E+00 8.9999999122E+00 8.9999999819E+00 1.1642941914E+01 9.0000000878E+00 9.0000000181E+00 :F: - 5.5383635764E-03 6.6758992697E-10 -1.6531493515E-10 - -5.5383635764E-03 -6.6758992697E-10 1.6531493515E-10 + 5.5383640253E-03 6.6182017819E-10 -1.6175607707E-10 + -5.5383640253E-03 -6.6182017819E-10 1.6175607707E-10 :RELAXSTEP: 7 :R: - 9.3605141595E+00 8.9999999142E+00 8.9999999825E+00 - 1.1639485840E+01 9.0000000858E+00 9.0000000175E+00 + 9.3605141594E+00 8.9999999143E+00 8.9999999824E+00 + 1.1639485841E+01 9.0000000857E+00 9.0000000176E+00 :F: - 2.4244320806E-04 7.8596215347E-10 3.2128904907E-10 - -2.4244320806E-04 -7.8596215347E-10 -3.2128904907E-10 + 2.4244948398E-04 7.7527712559E-10 3.1848996788E-10 + -2.4244948398E-04 -7.7527712559E-10 -3.1848996788E-10 diff --git a/tests/benchmarks/O2/O2.refout b/tests/benchmarks/O2/O2.refout index 2851ab94..33333657 100644 --- a/tests/benchmarks/O2/O2.refout +++ b/tests/benchmarks/O2/O2.refout @@ -1,15 +1,16 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 10:38:16 * +* Date: 01-Feb-2020 Start time: 05:41:19 * *************************************************************************** Input parameters *************************************************************************** CELL: 21.000000 18.000000 18.000000 FD_GRID: 105 90 90 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D +SPIN_TYP: 1 ELEC_TEMP_TYPE: fermi-dirac SMEARING: 0.003674932 CHEB_DEGREE: 35 @@ -49,12 +50,12 @@ PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 1 PRINT_RELAXOUT: 1 -OUTPUT_FILE: O2.out +OUTPUT_FILE: O2/O2.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.200000 (Bohr) -Output printed to : O2.out +Output printed to : O2/O2.out Total number of atom types : 1 Total number of atoms : 2 Total number of electrons : 12 @@ -68,53 +69,53 @@ Estimated total memory usage : 3.69 GB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5788376609E+01 1.9975E+00 1.700E-01 141.293 -2 -1.5775791175E+01 1.9992E+00 1.611E-01 80.756 -3 -1.5802762131E+01 1.9995E+00 1.137E-01 81.121 -4 -1.5828132406E+01 1.9997E+00 3.057E-02 76.854 -5 -1.5828432265E+01 1.9998E+00 1.974E-02 72.747 -6 -1.5828544815E+01 1.9999E+00 4.051E-03 66.839 -7 -1.5828545759E+01 1.9999E+00 2.862E-03 67.114 -8 -1.5828548419E+01 1.9999E+00 8.970E-04 64.920 -9 -1.5828548702E+01 1.9999E+00 1.822E-04 64.214 -10 -1.5828548750E+01 1.9999E+00 1.056E-04 58.306 -11 -1.5828548778E+01 1.9999E+00 1.335E-05 58.030 -12 -1.5828548780E+01 1.9999E+00 1.113E-05 54.581 -13 -1.5828548780E+01 1.9999E+00 5.454E-06 50.991 -14 -1.5828548778E+01 1.9999E+00 4.671E-06 50.041 -15 -1.5828548778E+01 1.9999E+00 1.462E-06 46.275 -16 -1.5828548778E+01 1.9999E+00 1.172E-06 47.578 -17 -1.5828548780E+01 1.9999E+00 5.081E-07 45.511 +1 -1.5788376609E+01 1.9975E+00 1.700E-01 157.988 +2 -1.5775791175E+01 1.9992E+00 1.611E-01 74.881 +3 -1.5802762131E+01 1.9995E+00 1.137E-01 75.237 +4 -1.5828132406E+01 1.9997E+00 3.057E-02 71.103 +5 -1.5828432266E+01 1.9998E+00 1.974E-02 69.604 +6 -1.5828544815E+01 1.9999E+00 4.051E-03 63.817 +7 -1.5828545759E+01 1.9999E+00 2.862E-03 65.564 +8 -1.5828548419E+01 1.9999E+00 8.970E-04 62.787 +9 -1.5828548702E+01 1.9999E+00 1.822E-04 62.512 +10 -1.5828548750E+01 1.9999E+00 1.056E-04 58.837 +11 -1.5828548778E+01 1.9999E+00 1.335E-05 57.929 +12 -1.5828548780E+01 1.9999E+00 1.113E-05 54.949 +13 -1.5828548780E+01 1.9999E+00 5.454E-06 52.967 +14 -1.5828548778E+01 1.9999E+00 4.671E-06 51.991 +15 -1.5828548778E+01 1.9999E+00 1.462E-06 49.842 +16 -1.5828548778E+01 1.9999E+00 1.172E-06 51.401 +17 -1.5828548780E+01 1.9999E+00 5.081E-07 47.704 Total number of SCF: 17 ==================================================================== Energy ==================================================================== Free energy per atom : -1.5828548780E+01 (Ha/atom) Total free energy : -3.1657097559E+01 (Ha) -Band structure energy : -6.7370620821E+00 (Ha) +Band structure energy : -6.7370620820E+00 (Ha) Exchange correlation energy : -6.4381641958E+00 (Ha) Self and correction energy : -6.4063409725E+01 (Ha) -Entropy*kb*T : -3.5019280119E-06 (Ha) -Fermi level : -2.9114272210E-01 (Ha) +Entropy*kb*T : -3.5019280095E-06 (Ha) +Fermi level : -2.9114272202E-01 (Ha) Net Magnetization : 1.9999193824E+00 -Average force : 1.7327484585E-01 (Ha/Bohr) -Maximum force : 1.7327484585E-01 (Ha/Bohr) -Time for force calculation : 8.569 (sec) -Relax time : 1227.900 (sec) +Average force : 1.7327484586E-01 (Ha/Bohr) +Maximum force : 1.7327484586E-01 (Ha/Bohr) +Time for force calculation : 7.760 (sec) +Relax time : 1218.859 (sec) ======================================================================================== Self Consistent Field (SCF#2) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5829096663E+01 1.9999E+00 5.786E-03 71.752 -2 -1.5829166136E+01 1.9999E+00 2.453E-03 71.754 -3 -1.5829181632E+01 1.9999E+00 2.123E-04 61.880 -4 -1.5829181729E+01 1.9999E+00 1.250E-04 60.801 -5 -1.5829181690E+01 1.9999E+00 1.624E-04 57.918 -6 -1.5829181739E+01 1.9999E+00 4.063E-05 55.476 -7 -1.5829181746E+01 1.9999E+00 1.022E-05 54.885 -8 -1.5829181749E+01 1.9999E+00 2.668E-06 53.141 -9 -1.5829181751E+01 1.9999E+00 1.532E-06 48.531 -10 -1.5829181746E+01 1.9999E+00 5.722E-07 46.564 +1 -1.5829096663E+01 1.9999E+00 5.786E-03 69.477 +2 -1.5829166136E+01 1.9999E+00 2.453E-03 69.477 +3 -1.5829181632E+01 1.9999E+00 2.123E-04 61.371 +4 -1.5829181729E+01 1.9999E+00 1.250E-04 61.494 +5 -1.5829181690E+01 1.9999E+00 1.624E-04 57.439 +6 -1.5829181739E+01 1.9999E+00 4.063E-05 56.760 +7 -1.5829181746E+01 1.9999E+00 1.022E-05 56.056 +8 -1.5829181749E+01 1.9999E+00 2.668E-06 54.349 +9 -1.5829181751E+01 1.9999E+00 1.532E-06 52.071 +10 -1.5829181746E+01 1.9999E+00 5.722E-07 49.901 Total number of SCF: 10 ==================================================================== Energy @@ -124,169 +125,169 @@ Total free energy : -3.1658363493E+01 (Ha) Band structure energy : -6.7397918662E+00 (Ha) Exchange correlation energy : -6.4395974542E+00 (Ha) Self and correction energy : -6.4063456490E+01 (Ha) -Entropy*kb*T : -3.4859329358E-06 (Ha) +Entropy*kb*T : -3.4859329360E-06 (Ha) Fermi level : -2.9069381681E-01 (Ha) Net Magnetization : 1.9999197718E+00 -Average force : 1.7337976166E-01 (Ha/Bohr) -Maximum force : 1.7337976166E-01 (Ha/Bohr) -Time for force calculation : 8.556 (sec) -Relax time : 611.946 (sec) +Average force : 1.7337976162E-01 (Ha/Bohr) +Maximum force : 1.7337976162E-01 (Ha/Bohr) +Time for force calculation : 7.649 (sec) +Relax time : 608.277 (sec) ======================================================================================== Self Consistent Field (SCF#3) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5709696597E+01 1.9999E+00 2.454E-01 76.614 -2 -1.5827907377E+01 1.9999E+00 1.001E-01 76.615 -3 -1.5852932917E+01 1.9999E+00 1.019E-02 73.043 -4 -1.5853130638E+01 1.9999E+00 5.892E-03 71.838 -5 -1.5853161128E+01 1.9999E+00 2.160E-03 63.208 -6 -1.5853164904E+01 1.9999E+00 5.814E-04 61.605 -7 -1.5853165590E+01 1.9999E+00 1.721E-04 57.147 -8 -1.5853165659E+01 1.9999E+00 9.542E-05 57.915 -9 -1.5853165666E+01 1.9999E+00 4.537E-05 53.934 -10 -1.5853165668E+01 1.9999E+00 1.757E-05 54.890 -11 -1.5853165668E+01 1.9999E+00 1.265E-05 53.738 -12 -1.5853165671E+01 1.9999E+00 1.079E-06 45.733 -13 -1.5853165672E+01 1.9999E+00 5.428E-07 46.790 +1 -1.5709696597E+01 1.9999E+00 2.454E-01 73.985 +2 -1.5827907377E+01 1.9999E+00 1.001E-01 73.986 +3 -1.5852932917E+01 1.9999E+00 1.019E-02 69.369 +4 -1.5853130638E+01 1.9999E+00 5.892E-03 68.070 +5 -1.5853161128E+01 1.9999E+00 2.160E-03 60.980 +6 -1.5853164904E+01 1.9999E+00 5.814E-04 60.269 +7 -1.5853165590E+01 1.9999E+00 1.721E-04 56.039 +8 -1.5853165659E+01 1.9999E+00 9.542E-05 58.549 +9 -1.5853165666E+01 1.9999E+00 4.538E-05 54.790 +10 -1.5853165668E+01 1.9999E+00 1.757E-05 55.196 +11 -1.5853165668E+01 1.9999E+00 1.265E-05 53.886 +12 -1.5853165671E+01 1.9999E+00 1.079E-06 49.696 +13 -1.5853165672E+01 1.9999E+00 5.429E-07 48.773 Total number of SCF: 13 ==================================================================== Energy ==================================================================== Free energy per atom : -1.5853165672E+01 (Ha/atom) Total free energy : -3.1706331345E+01 (Ha) -Band structure energy : -6.8726860814E+00 (Ha) +Band structure energy : -6.8726860816E+00 (Ha) Exchange correlation energy : -6.5083703215E+00 (Ha) Self and correction energy : -6.4062584555E+01 (Ha) -Entropy*kb*T : -2.9379281089E-06 (Ha) +Entropy*kb*T : -2.9379281096E-06 (Ha) Fermi level : -2.6912639170E-01 (Ha) Net Magnetization : 1.9999333959E+00 -Average force : 1.6032911283E-01 (Ha/Bohr) -Maximum force : 1.6032911283E-01 (Ha/Bohr) -Time for force calculation : 8.741 (sec) -Relax time : 818.109 (sec) +Average force : 1.6032911274E-01 (Ha/Bohr) +Maximum force : 1.6032911274E-01 (Ha/Bohr) +Time for force calculation : 7.738 (sec) +Relax time : 799.860 (sec) ======================================================================================== Self Consistent Field (SCF#4) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5870222407E+01 1.9999E+00 9.985E-03 72.729 -2 -1.5871679745E+01 1.9999E+00 5.698E-03 72.730 -3 -1.5871735608E+01 1.9999E+00 3.613E-03 66.689 -4 -1.5871770603E+01 1.9999E+00 1.123E-03 60.978 -5 -1.5871774976E+01 1.9999E+00 4.558E-04 65.678 -6 -1.5871776156E+01 1.9999E+00 1.247E-04 63.663 -7 -1.5871776226E+01 1.9999E+00 8.634E-05 63.153 -8 -1.5871776288E+01 1.9999E+00 3.333E-05 54.163 -9 -1.5871776301E+01 1.9999E+00 6.144E-06 52.273 -10 -1.5871776315E+01 1.9999E+00 2.454E-06 47.457 -11 -1.5871776294E+01 1.9999E+00 1.674E-06 48.264 -12 -1.5871776292E+01 1.9999E+00 2.879E-07 44.274 +1 -1.5870222398E+01 1.9999E+00 9.985E-03 68.740 +2 -1.5871679744E+01 1.9999E+00 5.698E-03 68.741 +3 -1.5871735608E+01 1.9999E+00 3.613E-03 63.266 +4 -1.5871770602E+01 1.9999E+00 1.123E-03 60.764 +5 -1.5871774976E+01 1.9999E+00 4.558E-04 61.950 +6 -1.5871776156E+01 1.9999E+00 1.247E-04 60.144 +7 -1.5871776226E+01 1.9999E+00 8.633E-05 61.129 +8 -1.5871776288E+01 1.9999E+00 3.333E-05 55.481 +9 -1.5871776301E+01 1.9999E+00 6.145E-06 53.901 +10 -1.5871776315E+01 1.9999E+00 2.454E-06 52.375 +11 -1.5871776294E+01 1.9999E+00 1.674E-06 49.679 +12 -1.5871776291E+01 1.9999E+00 2.879E-07 46.883 Total number of SCF: 12 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.5871776292E+01 (Ha/atom) +Free energy per atom : -1.5871776291E+01 (Ha/atom) Total free energy : -3.1743552583E+01 (Ha) -Band structure energy : -7.0669630688E+00 (Ha) -Exchange correlation energy : -6.6064188336E+00 (Ha) +Band structure energy : -7.0669630696E+00 (Ha) +Exchange correlation energy : -6.6064188338E+00 (Ha) Self and correction energy : -6.4062076830E+01 (Ha) -Entropy*kb*T : -2.5946062357E-06 (Ha) -Fermi level : -2.3790342710E-01 (Ha) +Entropy*kb*T : -2.5946062320E-06 (Ha) +Fermi level : -2.3790342720E-01 (Ha) Net Magnetization : 1.9999418357E+00 -Average force : 8.8091987995E-02 (Ha/Bohr) -Maximum force : 8.8091987995E-02 (Ha/Bohr) -Time for force calculation : 8.365 (sec) -Relax time : 737.828 (sec) +Average force : 8.8091988027E-02 (Ha/Bohr) +Maximum force : 8.8091988027E-02 (Ha/Bohr) +Time for force calculation : 7.736 (sec) +Relax time : 722.962 (sec) ======================================================================================== Self Consistent Field (SCF#5) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5874415324E+01 1.9999E+00 1.175E-02 74.529 -2 -1.5875163166E+01 1.9999E+00 5.594E-03 74.531 -3 -1.5875221382E+01 1.9999E+00 2.699E-03 65.945 -4 -1.5875229910E+01 1.9999E+00 1.580E-03 63.143 -5 -1.5875233047E+01 1.9999E+00 1.544E-04 62.504 -6 -1.5875233126E+01 1.9999E+00 9.763E-05 59.073 -7 -1.5875233147E+01 1.9999E+00 3.728E-05 56.804 -8 -1.5875233160E+01 1.9999E+00 1.378E-05 52.696 -9 -1.5875233163E+01 1.9999E+00 3.192E-06 49.980 -10 -1.5875233163E+01 1.9999E+00 1.839E-06 49.864 -11 -1.5875233176E+01 1.9999E+00 7.598E-07 45.719 +1 -1.5874415324E+01 1.9999E+00 1.175E-02 70.572 +2 -1.5875163166E+01 1.9999E+00 5.593E-03 70.573 +3 -1.5875221382E+01 1.9999E+00 2.699E-03 64.031 +4 -1.5875229910E+01 1.9999E+00 1.580E-03 62.173 +5 -1.5875233047E+01 1.9999E+00 1.544E-04 59.944 +6 -1.5875233126E+01 1.9999E+00 9.763E-05 59.150 +7 -1.5875233147E+01 1.9999E+00 3.728E-05 56.135 +8 -1.5875233160E+01 1.9999E+00 1.377E-05 54.317 +9 -1.5875233163E+01 1.9999E+00 3.192E-06 51.808 +10 -1.5875233163E+01 1.9999E+00 1.839E-06 51.644 +11 -1.5875233176E+01 1.9999E+00 7.597E-07 48.888 Total number of SCF: 11 ==================================================================== Energy ==================================================================== Free energy per atom : -1.5875233176E+01 (Ha/atom) Total free energy : -3.1750466352E+01 (Ha) -Band structure energy : -7.2286254916E+00 (Ha) -Exchange correlation energy : -6.6847025456E+00 (Ha) +Band structure energy : -7.2286254920E+00 (Ha) +Exchange correlation energy : -6.6847025458E+00 (Ha) Self and correction energy : -6.4063222549E+01 (Ha) -Entropy*kb*T : -2.5475172212E-06 (Ha) -Fermi level : -2.1237437622E-01 (Ha) +Entropy*kb*T : -2.5475172109E-06 (Ha) +Fermi level : -2.1237437617E-01 (Ha) Net Magnetization : 1.9999429851E+00 -Average force : 1.9381616251E-02 (Ha/Bohr) -Maximum force : 1.9381616251E-02 (Ha/Bohr) -Time for force calculation : 8.572 (sec) -Relax time : 678.698 (sec) +Average force : 1.9381617083E-02 (Ha/Bohr) +Maximum force : 1.9381617083E-02 (Ha/Bohr) +Time for force calculation : 7.649 (sec) +Relax time : 667.193 (sec) ======================================================================================== Self Consistent Field (SCF#6) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5875322555E+01 1.9999E+00 1.453E-03 64.735 -2 -1.5875341195E+01 1.9999E+00 9.563E-04 64.736 -3 -1.5875341904E+01 1.9999E+00 5.309E-04 59.366 -4 -1.5875342170E+01 1.9999E+00 9.646E-05 56.604 -5 -1.5875342216E+01 1.9999E+00 3.533E-05 56.929 -6 -1.5875342214E+01 1.9999E+00 1.440E-05 55.004 -7 -1.5875342196E+01 1.9999E+00 5.506E-06 54.059 -8 -1.5875342190E+01 1.9999E+00 1.335E-06 45.410 -9 -1.5875342199E+01 1.9999E+00 5.715E-07 43.942 +1 -1.5875322555E+01 1.9999E+00 1.453E-03 64.321 +2 -1.5875341195E+01 1.9999E+00 9.563E-04 64.321 +3 -1.5875341904E+01 1.9999E+00 5.309E-04 59.072 +4 -1.5875342170E+01 1.9999E+00 9.643E-05 57.435 +5 -1.5875342216E+01 1.9999E+00 3.533E-05 57.370 +6 -1.5875342214E+01 1.9999E+00 1.440E-05 55.740 +7 -1.5875342196E+01 1.9999E+00 5.506E-06 54.887 +8 -1.5875342190E+01 1.9999E+00 1.335E-06 48.907 +9 -1.5875342199E+01 1.9999E+00 5.715E-07 47.775 Total number of SCF: 9 ==================================================================== Energy ==================================================================== Free energy per atom : -1.5875342199E+01 (Ha/atom) Total free energy : -3.1750684397E+01 (Ha) -Band structure energy : -7.1965079336E+00 (Ha) -Exchange correlation energy : -6.6694019248E+00 (Ha) +Band structure energy : -7.1965079339E+00 (Ha) +Exchange correlation energy : -6.6694019246E+00 (Ha) Self and correction energy : -6.4062902808E+01 (Ha) -Entropy*kb*T : -2.5431914168E-06 (Ha) -Fermi level : -2.1740681912E-01 (Ha) +Entropy*kb*T : -2.5431914120E-06 (Ha) +Fermi level : -2.1740681934E-01 (Ha) Net Magnetization : 1.9999430906E+00 -Average force : 5.5383635764E-03 (Ha/Bohr) -Maximum force : 5.5383635764E-03 (Ha/Bohr) -Time for force calculation : 8.650 (sec) -Relax time : 536.175 (sec) +Average force : 5.5383640253E-03 (Ha/Bohr) +Maximum force : 5.5383640253E-03 (Ha/Bohr) +Time for force calculation : 7.741 (sec) +Relax time : 534.810 (sec) ======================================================================================== Self Consistent Field (SCF#7) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5875350166E+01 1.9999E+00 6.952E-04 52.492 -2 -1.5875351071E+01 1.9999E+00 4.820E-04 52.493 -3 -1.5875351084E+01 1.9999E+00 1.185E-04 49.492 -4 -1.5875351102E+01 1.9999E+00 1.319E-05 52.743 -5 -1.5875351115E+01 1.9999E+00 6.792E-06 48.652 -6 -1.5875351119E+01 1.9999E+00 1.679E-06 46.532 -7 -1.5875351096E+01 1.9999E+00 7.006E-07 46.943 +1 -1.5875350166E+01 1.9999E+00 6.951E-04 55.821 +2 -1.5875351071E+01 1.9999E+00 4.820E-04 55.822 +3 -1.5875351084E+01 1.9999E+00 1.185E-04 51.877 +4 -1.5875351102E+01 1.9999E+00 1.318E-05 53.950 +5 -1.5875351115E+01 1.9999E+00 6.792E-06 50.765 +6 -1.5875351119E+01 1.9999E+00 1.672E-06 49.873 +7 -1.5875351096E+01 1.9999E+00 7.007E-07 48.977 Total number of SCF: 7 ==================================================================== Energy ==================================================================== Free energy per atom : -1.5875351096E+01 (Ha/atom) Total free energy : -3.1750702193E+01 (Ha) -Band structure energy : -7.2035189953E+00 (Ha) -Exchange correlation energy : -6.6727551315E+00 (Ha) +Band structure energy : -7.2035189887E+00 (Ha) +Exchange correlation energy : -6.6727551289E+00 (Ha) Self and correction energy : -6.4062979802E+01 (Ha) -Entropy*kb*T : -2.5435826262E-06 (Ha) -Fermi level : -2.1630516089E-01 (Ha) -Net Magnetization : 1.9999430811E+00 -Average force : 2.4244320807E-04 (Ha/Bohr) -Maximum force : 2.4244320807E-04 (Ha/Bohr) -Time for force calculation : 8.512 (sec) -Relax time : 396.499 (sec) +Entropy*kb*T : -2.5435826401E-06 (Ha) +Fermi level : -2.1630516028E-01 (Ha) +Net Magnetization : 1.9999430810E+00 +Average force : 2.4244948399E-04 (Ha/Bohr) +Maximum force : 2.4244948399E-04 (Ha/Bohr) +Time for force calculation : 7.711 (sec) +Relax time : 400.536 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5030.726 sec +Total walltime : 4977.592 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/O2/O2.refrestart b/tests/benchmarks/O2/O2.refrestart index 4658cd8d..e02b4bc7 100644 --- a/tests/benchmarks/O2/O2.refrestart +++ b/tests/benchmarks/O2/O2.refrestart @@ -1,23 +1,23 @@ :RELAXSTEP: 7 :R: - 9.3605141595E+00 8.9999999142E+00 8.9999999825E+00 - 1.1639485840E+01 9.0000000858E+00 9.0000000175E+00 + 9.3605141594E+00 8.9999999143E+00 8.9999999824E+00 + 1.1639485841E+01 9.0000000857E+00 9.0000000176E+00 :ISFD: 0 :ISRESET: 0 :STEP: 2 :DX: - 8.6230511277E-02 - 8.2491240505E-08 - 2.4817522259E-08 - -8.6230511277E-02 - -8.2491240505E-08 - -2.4817522259E-08 - -1.5550671166E-02 - -7.1664167933E-09 - -2.0452102234E-09 - 1.5550671166E-02 - 7.1664167933E-09 - 2.0452102234E-09 + 8.6230511455E-02 + 8.2515715150E-08 + 2.4809313715E-08 + -8.6230511455E-02 + -8.2515715150E-08 + -2.4809313715E-08 + -1.5550671741E-02 + -7.1687438208E-09 + -2.0488322150E-09 + 1.5550671741E-02 + 7.1687438208E-09 + 2.0488322150E-09 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -127,18 +127,18 @@ 0.0000000000E+00 0.0000000000E+00 :DG: - 1.0747360425E-01 - 7.9366213917E-08 - 2.3540369756E-08 - -1.0747360425E-01 - -7.9366213917E-08 - -2.3540369756E-08 - -2.4919979827E-02 - 4.2381926012E-09 - 1.9782088849E-09 - 2.4919979827E-02 - -4.2381926012E-09 - -1.9782088849E-09 + 1.0747360511E-01 + 7.9390372752E-08 + 2.3545658082E-08 + -1.0747360511E-01 + -7.9390372752E-08 + -2.3545658082E-08 + -2.4919981108E-02 + 4.2448070365E-09 + 1.9609759897E-09 + 2.4919981108E-02 + -4.2448070365E-09 + -1.9609759897E-09 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -248,8 +248,8 @@ 0.0000000000E+00 0.0000000000E+00 :IYS: - 5.3951960363E+01 - 1.2902479568E+03 + 5.3951959818E+01 + 1.2902478428E+03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -269,16 +269,16 @@ 0.0000000000E+00 0.0000000000E+00 :FOLD: - 5.5383635764E-03 - 6.6758992697E-10 - -1.6531493515E-10 - -5.5383635764E-03 - -6.6758992697E-10 - 1.6531493515E-10 + 5.5383640253E-03 + 6.6182017819E-10 + -1.6175607707E-10 + -5.5383640253E-03 + -6.6182017819E-10 + 1.6175607707E-10 :RDISP: - 3.4560730536E-03 - 2.0948931478E-09 - 5.4013504780E-10 - -3.4560730536E-03 - -2.0948931478E-09 - -5.4013504780E-10 + 3.4560732837E-03 + 2.0940689183E-09 + 5.4085624868E-10 + -3.4560732837E-03 + -2.0940689183E-09 + -5.4085624868E-10 diff --git a/tests/benchmarks/SiH4/SiH4.inpt b/tests/benchmarks/SiH4/SiH4.inpt index c8cd0a11..b6010c11 100644 --- a/tests/benchmarks/SiH4/SiH4.inpt +++ b/tests/benchmarks/SiH4/SiH4.inpt @@ -2,7 +2,7 @@ CELL: 13 13 13 FD_GRID: 42 42 42 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D EXCHANGE_CORRELATION: LDA_PW TOL_SCF: 5e-6 TOL_PSEUDOCHARGE: 1e-5 diff --git a/tests/benchmarks/SiH4/SiH4.refgeopt b/tests/benchmarks/SiH4/SiH4.refgeopt index 2e346149..3ab43d97 100644 --- a/tests/benchmarks/SiH4/SiH4.refgeopt +++ b/tests/benchmarks/SiH4/SiH4.refgeopt @@ -6,450 +6,450 @@ 4.8822430000E+00 7.8177560000E+00 5.8822440000E+00 8.2177510000E+00 4.8822480000E+00 3.8822480000E+00 :F: - 1.1754464194E-01 -2.6130880698E-01 9.5491306749E-03 - 6.7306293650E-02 4.3709904174E-02 4.8194107817E-02 - 3.1408178886E-02 4.1430587392E-02 -2.0836421321E-02 - -1.8441623679E-01 1.4941333871E-01 -7.8144276566E-02 - -3.1842877683E-02 2.6754976708E-02 4.1237459396E-02 + 1.1754464194E-01 -2.6130880698E-01 9.5491306766E-03 + 6.7306293649E-02 4.3709904177E-02 4.8194107809E-02 + 3.1408178885E-02 4.1430587385E-02 -2.0836421322E-02 + -1.8441623679E-01 1.4941333871E-01 -7.8144276562E-02 + -3.1842877685E-02 2.6754976712E-02 4.1237459398E-02 :RELAXSTEP: 2 :R: - 6.6912534012E+00 6.0748321892E+00 6.5155371073E+00 - 8.4272640745E+00 7.8888740889E+00 7.5961702037E+00 + 6.6912534011E+00 6.0748321892E+00 6.5155371073E+00 + 8.4272640745E+00 7.8888740889E+00 7.5961702036E+00 4.9333463165E+00 4.0496544801E+00 8.0838546768E+00 4.5821848099E+00 8.0608620126E+00 5.7550977649E+00 8.1659403980E+00 4.9257802292E+00 3.9493442473E+00 :F: - -3.6481584332E-02 -1.4597086888E-02 -3.7218563047E-02 - 1.3273398118E-02 -8.3668220268E-05 1.7246777222E-02 - 3.0725270579E-02 2.2051600460E-02 -1.4776624095E-02 - 1.5602975308E-02 -1.9014325763E-02 -1.3371396974E-03 - -2.3120059673E-02 1.1643480411E-02 3.6085549618E-02 + -3.6481584344E-02 -1.4597086893E-02 -3.7218563061E-02 + 1.3273398119E-02 -8.3668218537E-05 1.7246777225E-02 + 3.0725270582E-02 2.2051600459E-02 -1.4776624092E-02 + 1.5602975304E-02 -1.9014325757E-02 -1.3371396925E-03 + -2.3120059661E-02 1.1643480409E-02 3.6085549620E-02 :RELAXSTEP: 3 :R: 6.5704913977E+00 5.9689815331E+00 6.3717423912E+00 8.4917397415E+00 7.8967023437E+00 7.6726213129E+00 - 5.0593851427E+00 4.1436371841E+00 8.0221697790E+00 - 4.6088052865E+00 8.0143674674E+00 5.7352873124E+00 - 8.0695674316E+00 4.9763144716E+00 4.0981832045E+00 -:F: - 6.1831913616E-03 3.5269440027E-02 4.6393940209E-03 - -1.4359424924E-02 -2.5465474161E-02 -3.1502256565E-03 - 1.4769839237E-02 4.1019754488E-03 -6.4762738524E-03 - 6.6126794143E-03 -1.3536718111E-02 -6.3140401725E-03 - -1.3206285089E-02 -3.6922320418E-04 1.1301145660E-02 + 5.0593851426E+00 4.1436371841E+00 8.0221697791E+00 + 4.6088052865E+00 8.0143674675E+00 5.7352873124E+00 + 8.0695674317E+00 4.9763144716E+00 4.0981832044E+00 +:F: + 6.1831913634E-03 3.5269440016E-02 4.6393940208E-03 + -1.4359424923E-02 -2.5465474160E-02 -3.1502256555E-03 + 1.4769839241E-02 4.1019754549E-03 -6.4762738574E-03 + 6.6126794128E-03 -1.3536718110E-02 -6.3140401740E-03 + -1.3206285095E-02 -3.6922320082E-04 1.1301145666E-02 :RELAXSTEP: 4 :R: - 6.5512788516E+00 6.1055022258E+00 6.3348747914E+00 - 8.4451831324E+00 7.7691714427E+00 7.6887104419E+00 + 6.5512788515E+00 6.1055022258E+00 6.3348747913E+00 + 8.4451831324E+00 7.7691714426E+00 7.6887104419E+00 5.1884770914E+00 4.2043874815E+00 7.9628555867E+00 - 4.6540176631E+00 7.9251910561E+00 5.6944841629E+00 - 7.9610322616E+00 4.9957507940E+00 4.2190790171E+00 -:F: - 1.2607178273E-02 3.8798905779E-04 2.0097665176E-02 - -3.7083036101E-03 -9.6897783318E-03 2.4414506948E-03 - 8.7911138571E-03 2.2579709925E-03 -2.4960479468E-03 - -1.6094882534E-02 1.1887755254E-02 -1.3570683135E-02 - -1.5951059856E-03 -4.8439369721E-03 -6.4723847884E-03 + 4.6540176631E+00 7.9251910561E+00 5.6944841630E+00 + 7.9610322616E+00 4.9957507939E+00 4.2190790171E+00 +:F: + 1.2607178275E-02 3.8798905075E-04 2.0097665177E-02 + -3.7083036066E-03 -9.6897783276E-03 2.4414506976E-03 + 8.7911138559E-03 2.2579709937E-03 -2.4960479482E-03 + -1.6094882536E-02 1.1887755254E-02 -1.3570683137E-02 + -1.5951059877E-03 -4.8439369712E-03 -6.4723847900E-03 :RELAXSTEP: 5 :R: 6.5893561376E+00 6.1368976486E+00 6.3942000033E+00 8.4224748243E+00 7.7085389039E+00 7.7004509833E+00 5.2464376273E+00 4.2253568865E+00 7.9414037066E+00 - 4.6099660593E+00 7.9454316771E+00 5.6399438971E+00 + 4.6099660593E+00 7.9454316771E+00 5.6399438972E+00 7.9317543515E+00 4.9837778839E+00 4.2240054097E+00 :F: - -7.4110341258E-03 -3.4484851260E-04 -5.1714041962E-03 - 9.0648835486E-03 2.7003288249E-03 1.1526333257E-02 - 4.4197525514E-03 -2.2084698457E-03 3.2022523357E-03 - -3.8989006671E-03 2.1458900987E-03 -7.2941665097E-03 - -2.1747013071E-03 -2.2929005653E-03 -2.2630148870E-03 + -7.4110341293E-03 -3.4484850709E-04 -5.1714041973E-03 + 9.0648835480E-03 2.7003288288E-03 1.1526333261E-02 + 4.4197525496E-03 -2.2084698503E-03 3.2022523347E-03 + -3.8989006636E-03 2.1458900969E-03 -7.2941665102E-03 + -2.1747013047E-03 -2.2929005683E-03 -2.2630148878E-03 :RELAXSTEP: 6 :R: 6.5558559815E+00 6.1563820800E+00 6.3940912775E+00 8.4804044226E+00 7.6875301609E+00 7.8029616174E+00 - 5.3237197089E+00 4.2222092802E+00 7.9523278355E+00 + 5.3237197089E+00 4.2222092802E+00 7.9523278354E+00 4.5468196264E+00 7.9773417056E+00 5.5416073179E+00 7.8931892607E+00 4.9565397733E+00 4.2090159517E+00 :F: - 3.4196292177E-03 1.2205525949E-02 -6.6639057828E-03 - -2.9773948946E-03 -4.1039521981E-03 9.8434943350E-04 - -8.1288780982E-04 -4.7781395700E-03 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8.3225538475E+00 7.8411264648E+00 7.8286149859E+00 - 5.1236607131E+00 4.5809211299E+00 8.1784655475E+00 - 4.7648599349E+00 7.7905613790E+00 4.9035953257E+00 - 8.0322539442E+00 4.5834942797E+00 4.6149232754E+00 -:F: - 2.5734793206E-04 -1.0488223156E-03 1.4647450790E-03 - -1.5227207266E-04 2.5727660710E-04 -4.4554147097E-04 - 2.4901927619E-04 4.8642303127E-04 -1.0482367002E-03 - -3.0401765279E-04 3.5600816233E-04 -4.8039660253E-05 - -5.0077482799E-05 -5.0885485078E-05 7.7072752414E-05 + 6.5566610395E+00 6.2039016996E+00 6.3744043712E+00 + 8.3225633440E+00 7.8411175640E+00 7.8286166404E+00 + 5.1236653312E+00 4.5809115737E+00 8.1784607001E+00 + 4.7648555892E+00 7.7905718298E+00 4.9036132103E+00 + 8.0322436962E+00 4.5835003328E+00 4.6149090780E+00 +:F: + 2.5742282720E-04 -1.0493168550E-03 1.4650749730E-03 + -1.5236786741E-04 2.5720978518E-04 -4.4558678449E-04 + 2.4918134397E-04 4.8667621253E-04 -1.0483481380E-03 + -3.0416445975E-04 3.5618328104E-04 -4.8253726689E-05 + -5.0071844012E-05 -5.0752423718E-05 7.7113676156E-05 :RELAXSTEP: 31 :R: - 6.5573426048E+00 6.2011200725E+00 6.3782868518E+00 - 8.3221502837E+00 7.8418083202E+00 7.8274341757E+00 - 5.1243206842E+00 4.5822102877E+00 8.1756874255E+00 - 4.7640542026E+00 7.7915049007E+00 4.9034680071E+00 - 8.0321212248E+00 4.5833594188E+00 4.6151275399E+00 -:F: - 9.8200398107E-05 9.5275653521E-05 -9.0847315056E-05 - -9.9262559536E-06 2.9259960824E-04 -2.3585804713E-04 - -2.4642834212E-04 -1.6295143307E-04 -2.7515520529E-04 - 2.1646541608E-04 -1.5687223984E-04 4.2481082188E-04 - -5.8311216120E-05 -6.8051588853E-05 1.7704974559E-04 + 6.5573432098E+00 6.2011210105E+00 6.3782868192E+00 + 8.3221595692E+00 7.8417991698E+00 7.8274358357E+00 + 5.1243256616E+00 4.5822012655E+00 8.1756825780E+00 + 4.7640495535E+00 7.7915157154E+00 4.9034853379E+00 + 8.0321110059E+00 4.5833658389E+00 4.6151134292E+00 +:F: + 9.8156665468E-05 9.5185824578E-05 -9.0750576973E-05 + -1.0011278925E-05 2.9252361583E-04 -2.3589370495E-04 + -2.4636900090E-04 -1.6284551902E-04 -2.7513994414E-04 + 2.1648098971E-04 -1.5686350590E-04 4.2473973593E-04 + -5.8257375355E-05 -6.8000415488E-05 1.7704449013E-04 :RELAXSTEP: 32 :R: - 6.5593566134E+00 6.2006572074E+00 6.3795930892E+00 - 8.3217117005E+00 7.8468609297E+00 7.8229181021E+00 - 5.1209321579E+00 4.5805684994E+00 8.1694352939E+00 - 4.7668719984E+00 7.7897153994E+00 4.9100189834E+00 - 8.0311165298E+00 4.5822009642E+00 4.6180385314E+00 -:F: - 6.5121423614E-05 4.0400132348E-06 5.4805061288E-05 - 1.5159258427E-04 2.3867949574E-04 4.8188531130E-05 - -2.0976832595E-04 -2.3557702433E-04 7.7785517459E-05 - -2.0185050179E-04 2.1459728687E-04 -8.7163620134E-05 - 1.9490481986E-04 -2.2173977151E-04 -9.3615489743E-05 + 6.5593560100E+00 6.2006576122E+00 6.3795926034E+00 + 8.3217197829E+00 7.8468494436E+00 7.8229203922E+00 + 5.1209383530E+00 4.5805609926E+00 8.1694329523E+00 + 4.7668674894E+00 7.7897262988E+00 4.9100341095E+00 + 8.0311073646E+00 4.5822086528E+00 4.6180239426E+00 +:F: + 6.5175647192E-05 4.0268104725E-06 5.4809663198E-05 + 1.5156854644E-04 2.3872063987E-04 4.8160756137E-05 + -2.0981281028E-04 -2.3557305760E-04 7.7763903432E-05 + -2.0182334689E-04 2.1455518117E-04 -8.7148749149E-05 + 1.9489196353E-04 -2.2172957391E-04 -9.3585573618E-05 :RELAXSTEP: 33 :R: - 6.5605219191E+00 6.2005423179E+00 6.3804500068E+00 - 8.3227917430E+00 7.8503902881E+00 7.8218677224E+00 - 5.1181653290E+00 4.5781502477E+00 8.1680702184E+00 - 4.7661452217E+00 7.7908721869E+00 4.9114037677E+00 - 8.0323647871E+00 4.5800479594E+00 4.6182122847E+00 -:F: - -1.3024594238E-04 -5.5134287813E-05 -5.2459155920E-05 - 2.7654482151E-05 3.2102131360E-05 2.2937659643E-05 - 4.1278864671E-05 5.3798557812E-06 -4.5530234028E-05 - 3.2178636841E-06 2.7250969852E-05 6.1205273568E-07 - 5.8094731875E-05 -9.5986691794E-06 7.4439677570E-05 + 6.5605218685E+00 6.2005423621E+00 6.3804497593E+00 + 8.3227994075E+00 7.8503797688E+00 7.8218691792E+00 + 5.1181705484E+00 4.5781425519E+00 8.1680673970E+00 + 4.7661412040E+00 7.7908827692E+00 4.9114194588E+00 + 8.0323559716E+00 4.5800555479E+00 4.6181982057E+00 +:F: + -1.3032874200E-04 -5.5134312415E-05 -5.2441731551E-05 + 2.7682319705E-05 3.2147972696E-05 2.2974232984E-05 + 4.1287580140E-05 5.4058860949E-06 -4.5552090061E-05 + 3.2344839937E-06 2.7211563508E-05 5.8967559715E-07 + 5.8124358160E-05 -9.6311098838E-06 7.4429913030E-05 :RELAXSTEP: 34 :R: - 6.5601079133E+00 6.2003395858E+00 6.3803007695E+00 - 8.3229396271E+00 7.8506647777E+00 7.8219024455E+00 - 5.1181882109E+00 4.5780602569E+00 8.1678454082E+00 - 4.7661239123E+00 7.7910220929E+00 4.9114685307E+00 - 8.0326293364E+00 4.5799162868E+00 4.6184868460E+00 -:F: - 2.5869942145E-05 3.9991657601E-05 -4.8279617127E-06 - -5.4838008505E-05 -4.1493891500E-05 -3.3330073661E-05 - 6.3252955194E-06 -2.4420071323E-05 -1.1026316722E-05 - -1.8126639703E-05 3.0221754390E-05 -1.9740874223E-05 - 4.0769410543E-05 -4.2994491696E-06 6.8925226318E-05 + 6.5601077666E+00 6.2003396810E+00 6.3803006703E+00 + 8.3229473502E+00 7.8506544664E+00 7.8219039551E+00 + 5.1181933345E+00 4.5780526115E+00 8.1678425280E+00 + 4.7661199640E+00 7.7910324990E+00 4.9114841822E+00 + 8.0326205847E+00 4.5799237421E+00 4.6184726643E+00 +:F: + 2.5859246773E-05 3.9968242927E-05 -4.8499024041E-06 + -5.4828274482E-05 -4.1463612662E-05 -3.3303396020E-05 + 6.3248301524E-06 -2.4404793594E-05 -1.1030836033E-05 + -1.8125981761E-05 3.0198709005E-05 -1.9771910420E-05 + 4.0770179318E-05 -4.2985456756E-06 6.8956044877E-05 :RELAXSTEP: 35 :R: - 6.5596595733E+00 6.2006130989E+00 6.3798837565E+00 - 8.3222769665E+00 7.8505227776E+00 7.8213777548E+00 - 5.1183529326E+00 4.5774206661E+00 8.1671494894E+00 - 4.7657497092E+00 7.7918988195E+00 4.9112554633E+00 - 8.0339498184E+00 4.5795476379E+00 4.6203375361E+00 -:F: - 6.8795598624E-06 -4.6270966957E-06 9.0087197417E-06 - -1.9726389878E-05 1.4779731174E-05 2.2450992817E-05 - -1.3013678760E-05 2.6953641487E-06 -8.5423828605E-06 - 8.6831307630E-06 -1.9837923422E-05 -2.4080738747E-05 - 1.7177378013E-05 6.9899247944E-06 1.1634090488E-06 + 6.5596592805E+00 6.2006133899E+00 6.3798834860E+00 + 8.3222842700E+00 7.8505129635E+00 7.8213794089E+00 + 5.1183579292E+00 4.5774130480E+00 8.1671461908E+00 + 4.7657456699E+00 7.7919088749E+00 4.9112702085E+00 + 8.0339418504E+00 4.5795547237E+00 4.6203247058E+00 +:F: + 6.7548234373E-06 -4.6890058997E-06 8.9861447017E-06 + -1.9787856144E-05 1.4729243708E-05 2.2413245662E-05 + -1.2912960388E-05 2.8182699951E-06 -8.6075042147E-06 + 8.8204082171E-06 -1.9952225588E-05 -2.4030963912E-05 + 1.7125584878E-05 7.0937177845E-06 1.2390777633E-06 diff --git a/tests/benchmarks/SiH4/SiH4.refout b/tests/benchmarks/SiH4/SiH4.refout index 77fe89ed..466d95cb 100644 --- a/tests/benchmarks/SiH4/SiH4.refout +++ b/tests/benchmarks/SiH4/SiH4.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 15, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 17-Dec-2019 Start time: 18:25:01 * +* Date: 01-Feb-2020 Start time: 07:04:07 * *************************************************************************** Input parameters *************************************************************************** CELL: 13.000000 13.000000 13.000000 FD_GRID: 42 42 42 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D ELEC_TEMP_TYPE: gaussian SMEARING: 0.007349864 CHEB_DEGREE: 25 @@ -44,12 +44,12 @@ PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 1 PRINT_RELAXOUT: 1 -OUTPUT_FILE: SiH4.out +OUTPUT_FILE: SiH4/SiH4.out *************************************************************************** Initialization *************************************************************************** Mesh spacing : 0.309524 (Bohr) -Output printed to : SiH4.out +Output printed to : SiH4/SiH4.out Total number of atom types : 2 Total number of atoms : 5 Total number of electrons : 8 @@ -68,17 +68,17 @@ Estimated total memory usage : 343.82 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2268969034E+00 3.141E-01 5.653 -2 -1.2237786948E+00 1.976E-01 2.730 -3 -1.2219767872E+00 2.051E-02 2.662 -4 -1.2219747107E+00 8.446E-03 2.523 -5 -1.2219792248E+00 2.732E-03 2.508 -6 -1.2219786985E+00 4.395E-04 2.515 -7 -1.2219786640E+00 1.539E-04 2.328 -8 -1.2219786710E+00 7.859E-05 2.180 -9 -1.2219787228E+00 1.646E-05 1.943 -10 -1.2219786834E+00 5.452E-06 1.919 -11 -1.2219786858E+00 1.986E-06 1.696 +1 -1.2268969034E+00 3.141E-01 8.023 +2 -1.2237786948E+00 1.976E-01 3.162 +3 -1.2219767872E+00 2.051E-02 3.157 +4 -1.2219747107E+00 8.446E-03 3.065 +5 -1.2219792248E+00 2.732E-03 2.956 +6 -1.2219786985E+00 4.395E-04 2.929 +7 -1.2219786640E+00 1.539E-04 2.868 +8 -1.2219786710E+00 7.859E-05 2.612 +9 -1.2219787228E+00 1.646E-05 2.625 +10 -1.2219786834E+00 5.452E-06 2.620 +11 -1.2219786858E+00 1.986E-06 2.449 Total number of SCF: 11 ==================================================================== Energy @@ -89,25 +89,25 @@ Band structure energy : -2.8619859540E+00 (Ha) Exchange correlation energy : -2.4820864911E+00 (Ha) Self and correction energy : -1.9391558735E+01 (Ha) Entropy*kb*T : -1.1733618427E-06 (Ha) -Fermi level : -6.1427377376E-02 (Ha) +Fermi level : -6.1427377378E-02 (Ha) Average force : 1.4895212921E-01 (Ha/Bohr) Maximum force : 2.8668836975E-01 (Ha/Bohr) -Time for force calculation : 0.490 (sec) -Relax time : 32.716 (sec) +Time for force calculation : 0.326 (sec) +Relax time : 40.273 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2358017388E+00 1.328E-01 2.853 -2 -1.2341691083E+00 6.989E-02 2.854 -3 -1.2338015651E+00 2.119E-02 2.589 -4 -1.2337907416E+00 4.814E-03 2.521 -5 -1.2337889990E+00 1.750E-03 2.307 -6 -1.2337890788E+00 5.837E-04 2.224 -7 -1.2337890552E+00 8.954E-05 2.204 -8 -1.2337891272E+00 2.592E-05 1.954 -9 -1.2337891027E+00 7.229E-06 1.894 -10 -1.2337890798E+00 1.400E-06 1.696 +1 -1.2358017388E+00 1.328E-01 3.306 +2 -1.2341691083E+00 6.989E-02 3.306 +3 -1.2338015651E+00 2.119E-02 3.123 +4 -1.2337907416E+00 4.814E-03 3.070 +5 -1.2337889990E+00 1.750E-03 2.962 +6 -1.2337890788E+00 5.837E-04 2.887 +7 -1.2337890552E+00 8.954E-05 2.881 +8 -1.2337891272E+00 2.592E-05 2.677 +9 -1.2337891027E+00 7.229E-06 2.626 +10 -1.2337890798E+00 1.400E-06 2.537 Total number of SCF: 10 ==================================================================== Energy @@ -117,26 +117,26 @@ Total free energy : -6.1689453989E+00 (Ha) Band structure energy : -2.8264986922E+00 (Ha) Exchange correlation energy : -2.4576087647E+00 (Ha) Self and correction energy : -1.9385684658E+01 (Ha) -Entropy*kb*T : -1.1143599286E-06 (Ha) -Fermi level : -5.4635518826E-02 (Ha) -Average force : 8.9164383593E-02 (Ha/Bohr) -Maximum force : 1.5989758998E-01 (Ha/Bohr) -Time for force calculation : 0.388 (sec) -Relax time : 23.936 (sec) +Entropy*kb*T : -1.1143599297E-06 (Ha) +Fermi level : -5.4635518822E-02 (Ha) +Average force : 8.9164383582E-02 (Ha/Bohr) +Maximum force : 1.5989758995E-01 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 29.859 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2424878977E+00 1.429E-01 2.657 -2 -1.2405205526E+00 7.519E-02 2.658 -3 -1.2400684188E+00 2.297E-02 2.617 -4 -1.2400546516E+00 4.498E-03 2.523 -5 -1.2400531374E+00 2.091E-03 2.173 -6 -1.2400531039E+00 5.109E-04 2.293 -7 -1.2400530529E+00 1.030E-04 2.217 -8 -1.2400531454E+00 2.576E-05 2.075 -9 -1.2400531500E+00 7.529E-06 1.974 -10 -1.2400531250E+00 1.699E-06 1.742 +1 -1.2424878977E+00 1.429E-01 3.264 +2 -1.2405205526E+00 7.519E-02 3.264 +3 -1.2400684188E+00 2.297E-02 3.093 +4 -1.2400546516E+00 4.498E-03 3.031 +5 -1.2400531374E+00 2.091E-03 2.774 +6 -1.2400531039E+00 5.109E-04 2.861 +7 -1.2400530529E+00 1.030E-04 2.789 +8 -1.2400531454E+00 2.576E-05 2.737 +9 -1.2400531500E+00 7.529E-06 2.589 +10 -1.2400531250E+00 1.699E-06 2.475 Total number of SCF: 10 ==================================================================== Energy @@ -146,24 +146,24 @@ Total free energy : -6.2002656248E+00 (Ha) Band structure energy : -2.7928061296E+00 (Ha) Exchange correlation energy : -2.4326449624E+00 (Ha) Self and correction energy : -1.9392060555E+01 (Ha) -Entropy*kb*T : -1.0983664580E-06 (Ha) -Fermi level : -5.3435532568E-02 (Ha) -Average force : 4.9787499732E-02 (Ha/Bohr) -Maximum force : 8.3872546822E-02 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 23.923 (sec) +Entropy*kb*T : -1.0983664598E-06 (Ha) +Fermi level : -5.3435532564E-02 (Ha) +Average force : 4.9787499748E-02 (Ha/Bohr) +Maximum force : 8.3872546853E-02 (Ha/Bohr) +Time for force calculation : 0.317 (sec) +Relax time : 29.363 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2412691598E+00 1.516E-02 2.565 -2 -1.2412975461E+00 1.005E-02 2.566 -3 -1.2413279929E+00 2.942E-03 2.468 -4 -1.2413303226E+00 5.842E-04 2.397 -5 -1.2413304135E+00 2.421E-04 2.240 -6 -1.2413303941E+00 4.198E-05 3.410 -7 -1.2413304000E+00 8.710E-06 1.924 -8 -1.2413303876E+00 4.093E-06 1.770 +1 -1.2412691598E+00 1.516E-02 3.084 +2 -1.2412975461E+00 1.005E-02 3.084 +3 -1.2413279929E+00 2.942E-03 2.974 +4 -1.2413303226E+00 5.842E-04 2.893 +5 -1.2413304135E+00 2.421E-04 2.821 +6 -1.2413303941E+00 4.198E-05 2.831 +7 -1.2413304000E+00 8.710E-06 2.583 +8 -1.2413303876E+00 4.093E-06 2.468 Total number of SCF: 8 ==================================================================== Energy @@ -173,24 +173,24 @@ Total free energy : -6.2066519380E+00 (Ha) Band structure energy : -2.7791323219E+00 (Ha) Exchange correlation energy : -2.4214264569E+00 (Ha) Self and correction energy : -1.9394506507E+01 (Ha) -Entropy*kb*T : -1.0790385289E-06 (Ha) -Fermi level : -5.4882505859E-02 (Ha) -Average force : 3.9396799727E-02 (Ha/Bohr) -Maximum force : 6.4403339961E-02 (Ha/Bohr) -Time for force calculation : 0.388 (sec) -Relax time : 20.221 (sec) +Entropy*kb*T : -1.0790385292E-06 (Ha) +Fermi level : -5.4882505860E-02 (Ha) +Average force : 3.9396799728E-02 (Ha/Bohr) +Maximum force : 6.4403339973E-02 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 23.384 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2416737016E+00 1.479E-02 2.694 -2 -1.2417066236E+00 9.816E-03 2.695 -3 -1.2417401706E+00 2.604E-03 2.620 -4 -1.2417421166E+00 5.686E-04 2.401 -5 -1.2417421423E+00 2.692E-04 2.255 -6 -1.2417421631E+00 3.593E-05 2.124 -7 -1.2417421423E+00 1.126E-05 1.919 -8 -1.2417421480E+00 4.334E-06 2.014 +1 -1.2416737016E+00 1.479E-02 3.080 +2 -1.2417066236E+00 9.816E-03 3.081 +3 -1.2417401706E+00 2.604E-03 3.021 +4 -1.2417421166E+00 5.686E-04 2.857 +5 -1.2417421423E+00 2.692E-04 2.766 +6 -1.2417421631E+00 3.593E-05 2.699 +7 -1.2417421423E+00 1.126E-05 2.531 +8 -1.2417421480E+00 4.334E-06 2.481 Total number of SCF: 8 ==================================================================== Energy @@ -200,22 +200,22 @@ Total free energy : -6.2087107399E+00 (Ha) Band structure energy : -2.7684094641E+00 (Ha) Exchange correlation energy : -2.4118677336E+00 (Ha) Self and correction energy : -1.9393455187E+01 (Ha) -Entropy*kb*T : -1.0737871492E-06 (Ha) -Fermi level : -5.6984411980E-02 (Ha) -Average force : 3.7343403637E-02 (Ha/Bohr) -Maximum force : 5.5357078680E-02 (Ha/Bohr) -Time for force calculation : 0.394 (sec) -Relax time : 19.581 (sec) +Entropy*kb*T : -1.0737871505E-06 (Ha) +Fermi level : -5.6984411977E-02 (Ha) +Average force : 3.7343403641E-02 (Ha/Bohr) +Maximum force : 5.5357078693E-02 (Ha/Bohr) +Time for force calculation : 0.327 (sec) +Relax time : 23.210 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2417514592E+00 2.122E-03 2.479 -2 -1.2417530880E+00 1.406E-03 2.480 -3 -1.2417541559E+00 4.707E-04 2.344 -4 -1.2417543052E+00 8.128E-05 2.167 -5 -1.2417542344E+00 3.078E-05 2.051 -6 -1.2417542635E+00 4.338E-06 1.875 +1 -1.2417514592E+00 2.122E-03 3.001 +2 -1.2417530880E+00 1.406E-03 3.002 +3 -1.2417541559E+00 4.707E-04 2.850 +4 -1.2417543052E+00 8.128E-05 2.737 +5 -1.2417542344E+00 3.078E-05 2.653 +6 -1.2417542635E+00 4.338E-06 2.526 Total number of SCF: 6 ==================================================================== Energy @@ -226,43 +226,43 @@ Band structure energy : -2.7659885167E+00 (Ha) Exchange correlation energy : -2.4095803328E+00 (Ha) Self and correction energy : -1.9392836705E+01 (Ha) Entropy*kb*T : -1.0782351771E-06 (Ha) -Fermi level : -5.7612951593E-02 (Ha) -Average force : 3.7131297290E-02 (Ha/Bohr) -Maximum force : 5.4246846617E-02 (Ha/Bohr) -Time for force calculation : 0.386 (sec) -Relax time : 14.398 (sec) +Fermi level : -5.7612951594E-02 (Ha) +Average force : 3.7131297289E-02 (Ha/Bohr) +Maximum force : 5.4246846612E-02 (Ha/Bohr) +Time for force calculation : 0.323 (sec) +Relax time : 17.497 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2417533055E+00 4.064E-04 2.606 -2 -1.2417534157E+00 2.702E-04 2.606 -3 -1.2417534966E+00 8.118E-05 2.251 -4 -1.2417534782E+00 1.478E-05 2.023 -5 -1.2417534639E+00 6.276E-06 1.830 -6 -1.2417534698E+00 9.475E-07 1.815 +1 -1.2417533055E+00 4.064E-04 2.939 +2 -1.2417534157E+00 2.702E-04 2.940 +3 -1.2417534966E+00 8.118E-05 2.760 +4 -1.2417534782E+00 1.478E-05 2.592 +5 -1.2417534639E+00 6.276E-06 2.457 +6 -1.2417534698E+00 9.475E-07 2.424 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2417534698E+00 (Ha/atom) Total free energy : -6.2087673489E+00 (Ha) -Band structure energy : -2.7656643008E+00 (Ha) +Band structure energy : -2.7656643007E+00 (Ha) Exchange correlation energy : -2.4092707900E+00 (Ha) Self and correction energy : -1.9392746609E+01 (Ha) -Entropy*kb*T : -1.0790803187E-06 (Ha) -Fermi level : -5.7701993652E-02 (Ha) -Average force : 3.7107563631E-02 (Ha/Bohr) -Maximum force : 5.4126066494E-02 (Ha/Bohr) -Time for force calculation : 0.386 (sec) -Relax time : 14.066 (sec) +Entropy*kb*T : -1.0790803192E-06 (Ha) +Fermi level : -5.7701993653E-02 (Ha) +Average force : 3.7107563637E-02 (Ha/Bohr) +Maximum force : 5.4126066510E-02 (Ha/Bohr) +Time for force calculation : 0.327 (sec) +Relax time : 16.897 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2417534528E+00 3.781E-05 1.832 -2 -1.2417535097E+00 2.652E-05 1.833 -3 -1.2417534748E+00 1.247E-06 1.799 +1 -1.2417534528E+00 3.781E-05 2.556 +2 -1.2417535097E+00 2.652E-05 2.556 +3 -1.2417534748E+00 1.247E-06 2.423 Total number of SCF: 3 ==================================================================== Energy @@ -272,23 +272,23 @@ Total free energy : -6.2087673740E+00 (Ha) Band structure energy : -2.7656551579E+00 (Ha) Exchange correlation energy : -2.4092623664E+00 (Ha) Self and correction energy : -1.9392744263E+01 (Ha) -Entropy*kb*T : -1.0791568285E-06 (Ha) -Fermi level : -5.7704126893E-02 (Ha) -Average force : 3.7106493367E-02 (Ha/Bohr) -Maximum force : 5.4122106170E-02 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 7.085 (sec) +Entropy*kb*T : -1.0791568291E-06 (Ha) +Fermi level : -5.7704126895E-02 (Ha) +Average force : 3.7106493369E-02 (Ha/Bohr) +Maximum force : 5.4122106189E-02 (Ha/Bohr) +Time for force calculation : 0.319 (sec) +Relax time : 8.694 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2424843614E+00 6.704E-03 2.575 -2 -1.2424842473E+00 4.354E-03 2.575 -3 -1.2424844347E+00 1.287E-03 2.471 -4 -1.2424844514E+00 2.334E-04 2.346 -5 -1.2424844600E+00 1.058E-04 2.206 -6 -1.2424844711E+00 1.455E-05 2.077 -7 -1.2424844530E+00 4.105E-06 1.879 +1 -1.2424843614E+00 6.704E-03 3.061 +2 -1.2424842473E+00 4.354E-03 3.061 +3 -1.2424844347E+00 1.287E-03 2.943 +4 -1.2424844514E+00 2.334E-04 2.909 +5 -1.2424844600E+00 1.058E-04 2.755 +6 -1.2424844711E+00 1.455E-05 2.672 +7 -1.2424844530E+00 4.106E-06 2.514 Total number of SCF: 7 ==================================================================== Energy @@ -298,50 +298,50 @@ Total free energy : -6.2124222649E+00 (Ha) Band structure energy : -2.7686422744E+00 (Ha) Exchange correlation energy : -2.4123953384E+00 (Ha) Self and correction energy : -1.9394576119E+01 (Ha) -Entropy*kb*T : -1.0678859163E-06 (Ha) -Fermi level : -5.5228510347E-02 (Ha) -Average force : 3.2892971542E-02 (Ha/Bohr) -Maximum force : 4.3972558039E-02 (Ha/Bohr) -Time for force calculation : 0.387 (sec) -Relax time : 17.234 (sec) +Entropy*kb*T : -1.0678859151E-06 (Ha) +Fermi level : -5.5228510349E-02 (Ha) +Average force : 3.2892971558E-02 (Ha/Bohr) +Maximum force : 4.3972558077E-02 (Ha/Bohr) +Time for force calculation : 0.322 (sec) +Relax time : 20.628 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2438770509E+00 2.559E-02 2.542 -2 -1.2445236168E+00 1.726E-02 2.543 -3 -1.2446939393E+00 5.875E-03 2.584 -4 -1.2447000307E+00 2.527E-03 2.343 -5 -1.2447021373E+00 3.968E-04 2.308 -6 -1.2447020745E+00 7.423E-05 2.221 -7 -1.2447021426E+00 3.285E-05 2.107 -8 -1.2447021436E+00 1.082E-05 1.969 -9 -1.2447021612E+00 2.038E-06 1.726 +1 -1.2438770509E+00 2.559E-02 3.135 +2 -1.2445236168E+00 1.726E-02 3.135 +3 -1.2446939393E+00 5.875E-03 3.032 +4 -1.2447000307E+00 2.527E-03 2.949 +5 -1.2447021373E+00 3.968E-04 2.852 +6 -1.2447020745E+00 7.423E-05 2.770 +7 -1.2447021426E+00 3.285E-05 2.675 +8 -1.2447021436E+00 1.082E-05 2.642 +9 -1.2447021612E+00 2.038E-06 2.503 Total number of SCF: 9 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2447021612E+00 (Ha/atom) Total free energy : -6.2235108059E+00 (Ha) -Band structure energy : -2.7930098764E+00 (Ha) -Exchange correlation energy : -2.4346749848E+00 (Ha) +Band structure energy : -2.7930098765E+00 (Ha) +Exchange correlation energy : -2.4346749849E+00 (Ha) Self and correction energy : -1.9389434439E+01 (Ha) -Entropy*kb*T : -1.0851009786E-06 (Ha) -Fermi level : -4.3497863090E-02 (Ha) -Average force : 2.3104363599E-02 (Ha/Bohr) -Maximum force : 3.4630654831E-02 (Ha/Bohr) -Time for force calculation : 0.351 (sec) -Relax time : 21.114 (sec) +Entropy*kb*T : -1.0851009784E-06 (Ha) +Fermi level : -4.3497863072E-02 (Ha) +Average force : 2.3104363609E-02 (Ha/Bohr) +Maximum force : 3.4630655015E-02 (Ha/Bohr) +Time for force calculation : 0.323 (sec) +Relax time : 26.342 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2446991441E+00 9.423E-04 2.239 -2 -1.2446995811E+00 5.781E-04 2.240 -3 -1.2446998465E+00 2.344E-04 2.124 -4 -1.2446999269E+00 3.499E-05 2.103 -5 -1.2446999614E+00 1.577E-05 1.893 -6 -1.2446999794E+00 2.563E-06 1.773 +1 -1.2446991441E+00 9.423E-04 2.924 +2 -1.2446995811E+00 5.781E-04 2.925 +3 -1.2446998465E+00 2.344E-04 2.787 +4 -1.2446999269E+00 3.499E-05 2.802 +5 -1.2446999614E+00 1.577E-05 2.621 +6 -1.2446999794E+00 2.563E-06 2.523 Total number of SCF: 6 ==================================================================== Energy @@ -351,19 +351,19 @@ Total free energy : -6.2234998971E+00 (Ha) Band structure energy : -2.7939163293E+00 (Ha) Exchange correlation energy : -2.4354156427E+00 (Ha) Self and correction energy : -1.9388920528E+01 (Ha) -Entropy*kb*T : -1.0870002962E-06 (Ha) -Fermi level : -4.3355872750E-02 (Ha) -Average force : 2.3172800907E-02 (Ha/Bohr) -Maximum force : 3.6084279834E-02 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 13.488 (sec) +Entropy*kb*T : -1.0870002954E-06 (Ha) +Fermi level : -4.3355872755E-02 (Ha) +Average force : 2.3172800912E-02 (Ha/Bohr) +Maximum force : 3.6084279849E-02 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 17.437 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2446998888E+00 3.282E-05 1.812 -2 -1.2446998378E+00 2.258E-05 1.812 -3 -1.2446998440E+00 3.901E-06 1.783 +1 -1.2446998888E+00 3.282E-05 2.573 +2 -1.2446998378E+00 2.258E-05 2.574 +3 -1.2446998440E+00 3.901E-06 2.586 Total number of SCF: 3 ==================================================================== Energy @@ -373,19 +373,19 @@ Total free energy : -6.2234992198E+00 (Ha) Band structure energy : -2.7939309857E+00 (Ha) Exchange correlation energy : -2.4354262590E+00 (Ha) Self and correction energy : -1.9388913349E+01 (Ha) -Entropy*kb*T : -1.0869583069E-06 (Ha) -Fermi level : -4.3354369269E-02 (Ha) -Average force : 2.3174764162E-02 (Ha/Bohr) -Maximum force : 3.6106007883E-02 (Ha/Bohr) -Time for force calculation : 0.355 (sec) -Relax time : 6.856 (sec) +Entropy*kb*T : -1.0869583062E-06 (Ha) +Fermi level : -4.3354369273E-02 (Ha) +Average force : 2.3174764160E-02 (Ha/Bohr) +Maximum force : 3.6106007870E-02 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 8.939 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2446998959E+00 2.915E-06 1.758 -2 -1.2446998344E+00 1.427E-06 1.759 -3 -1.2446998239E+00 2.221E-07 1.649 +1 -1.2446998959E+00 2.915E-06 2.485 +2 -1.2446998344E+00 1.427E-06 2.485 +3 -1.2446998239E+00 2.221E-07 2.376 Total number of SCF: 3 ==================================================================== Energy @@ -395,19 +395,19 @@ Total free energy : -6.2234991194E+00 (Ha) Band structure energy : -2.7939349196E+00 (Ha) Exchange correlation energy : -2.4354259665E+00 (Ha) Self and correction energy : -1.9388913155E+01 (Ha) -Entropy*kb*T : -1.0869586979E-06 (Ha) -Fermi level : -4.3354705549E-02 (Ha) -Average force : 2.3174525667E-02 (Ha/Bohr) -Maximum force : 3.6107792830E-02 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.778 (sec) +Entropy*kb*T : -1.0869586975E-06 (Ha) +Fermi level : -4.3354705551E-02 (Ha) +Average force : 2.3174525666E-02 (Ha/Bohr) +Maximum force : 3.6107792808E-02 (Ha/Bohr) +Time for force calculation : 0.320 (sec) +Relax time : 8.597 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2446998969E+00 6.976E-07 1.689 -2 -1.2446999149E+00 5.031E-07 1.690 -3 -1.2446999130E+00 4.693E-07 1.701 +1 -1.2446998969E+00 6.976E-07 2.420 +2 -1.2446999149E+00 5.031E-07 2.420 +3 -1.2446999130E+00 4.693E-07 2.330 Total number of SCF: 3 ==================================================================== Energy @@ -417,19 +417,19 @@ Total free energy : -6.2234995651E+00 (Ha) Band structure energy : -2.7939327848E+00 (Ha) Exchange correlation energy : -2.4354256161E+00 (Ha) Self and correction energy : -1.9388913283E+01 (Ha) -Entropy*kb*T : -1.0869584407E-06 (Ha) -Fermi level : -4.3354516001E-02 (Ha) -Average force : 2.3174418541E-02 (Ha/Bohr) -Maximum force : 3.6107390662E-02 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 6.777 (sec) +Entropy*kb*T : -1.0869584412E-06 (Ha) +Fermi level : -4.3354516000E-02 (Ha) +Average force : 2.3174418540E-02 (Ha/Bohr) +Maximum force : 3.6107390643E-02 (Ha/Bohr) +Time for force calculation : 0.332 (sec) +Relax time : 8.473 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2446998992E+00 2.826E-06 1.743 -2 -1.2446998307E+00 1.439E-06 1.743 -3 -1.2446998201E+00 3.200E-07 1.679 +1 -1.2446998992E+00 2.826E-06 2.499 +2 -1.2446998307E+00 1.439E-06 2.500 +3 -1.2446998201E+00 3.200E-07 2.437 Total number of SCF: 3 ==================================================================== Energy @@ -439,23 +439,23 @@ Total free energy : -6.2234991004E+00 (Ha) Band structure energy : -2.7939343658E+00 (Ha) Exchange correlation energy : -2.4354253576E+00 (Ha) Self and correction energy : -1.9388913553E+01 (Ha) -Entropy*kb*T : -1.0869578950E-06 (Ha) +Entropy*kb*T : -1.0869578951E-06 (Ha) Fermi level : -4.3354831468E-02 (Ha) Average force : 2.3174476577E-02 (Ha/Bohr) -Maximum force : 3.6106636954E-02 (Ha/Bohr) -Time for force calculation : 0.366 (sec) -Relax time : 6.795 (sec) +Maximum force : 3.6106636944E-02 (Ha/Bohr) +Time for force calculation : 0.324 (sec) +Relax time : 8.683 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2449751691E+00 4.298E-03 2.416 -2 -1.2449744568E+00 2.813E-03 2.416 -3 -1.2449743403E+00 1.038E-03 2.327 -4 -1.2449743521E+00 1.807E-04 2.141 -5 -1.2449744403E+00 7.777E-05 2.125 -6 -1.2449744275E+00 9.687E-06 2.097 -7 -1.2449743891E+00 3.530E-06 1.872 +1 -1.2449751691E+00 4.298E-03 2.972 +2 -1.2449744568E+00 2.813E-03 2.973 +3 -1.2449743403E+00 1.038E-03 2.860 +4 -1.2449743521E+00 1.807E-04 2.707 +5 -1.2449744403E+00 7.777E-05 2.701 +6 -1.2449744275E+00 9.687E-06 2.671 +7 -1.2449743891E+00 3.530E-06 2.503 Total number of SCF: 7 ==================================================================== Energy @@ -465,50 +465,50 @@ Total free energy : -6.2248719456E+00 (Ha) Band structure energy : -2.7994072282E+00 (Ha) Exchange correlation energy : -2.4405914402E+00 (Ha) Self and correction energy : -1.9387347677E+01 (Ha) -Entropy*kb*T : -1.0880744261E-06 (Ha) -Fermi level : -4.1620394042E-02 (Ha) -Average force : 2.1380783619E-02 (Ha/Bohr) -Maximum force : 3.3457216686E-02 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 16.386 (sec) +Entropy*kb*T : -1.0880744265E-06 (Ha) +Fermi level : -4.1620394041E-02 (Ha) +Average force : 2.1380783618E-02 (Ha/Bohr) +Maximum force : 3.3457216661E-02 (Ha/Bohr) +Time for force calculation : 0.320 (sec) +Relax time : 20.143 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2459145877E+00 1.585E-02 2.597 -2 -1.2461974771E+00 1.098E-02 2.598 -3 -1.2462745939E+00 2.638E-03 2.612 -4 -1.2462756677E+00 1.505E-03 2.331 -5 -1.2462757990E+00 2.620E-04 2.377 -6 -1.2462758289E+00 3.354E-05 2.269 -7 -1.2462758293E+00 2.160E-05 1.896 -8 -1.2462758586E+00 3.865E-06 1.879 +1 -1.2459145877E+00 1.585E-02 3.036 +2 -1.2461974771E+00 1.098E-02 3.037 +3 -1.2462745939E+00 2.638E-03 3.018 +4 -1.2462756677E+00 1.505E-03 2.842 +5 -1.2462757990E+00 2.620E-04 2.844 +6 -1.2462758289E+00 3.354E-05 2.773 +7 -1.2462758293E+00 2.160E-05 2.510 +8 -1.2462758586E+00 3.865E-06 2.494 Total number of SCF: 8 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2462758586E+00 (Ha/atom) Total free energy : -6.2313792931E+00 (Ha) -Band structure energy : -2.8562920118E+00 (Ha) -Exchange correlation energy : -2.4948247829E+00 (Ha) +Band structure energy : -2.8562920117E+00 (Ha) +Exchange correlation energy : -2.4948247828E+00 (Ha) Self and correction energy : -1.9387117461E+01 (Ha) -Entropy*kb*T : -1.1068870688E-06 (Ha) -Fermi level : -2.5710550493E-02 (Ha) -Average force : 1.6704427862E-02 (Ha/Bohr) -Maximum force : 2.9269367747E-02 (Ha/Bohr) -Time for force calculation : 0.643 (sec) -Relax time : 19.689 (sec) +Entropy*kb*T : -1.1068870691E-06 (Ha) +Fermi level : -2.5710550517E-02 (Ha) +Average force : 1.6704427836E-02 (Ha/Bohr) +Maximum force : 2.9269367667E-02 (Ha/Bohr) +Time for force calculation : 0.332 (sec) +Relax time : 23.254 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2462834201E+00 2.377E-03 2.539 -2 -1.2462860775E+00 1.517E-03 2.539 -3 -1.2462876961E+00 5.275E-04 2.331 -4 -1.2462879565E+00 1.323E-04 2.228 -5 -1.2462878477E+00 2.867E-05 2.131 -6 -1.2462879282E+00 5.392E-06 1.931 -7 -1.2462878910E+00 2.787E-06 1.754 +1 -1.2462834201E+00 2.377E-03 2.980 +2 -1.2462860775E+00 1.517E-03 2.981 +3 -1.2462876961E+00 5.275E-04 2.861 +4 -1.2462879565E+00 1.323E-04 2.776 +5 -1.2462878477E+00 2.867E-05 2.733 +6 -1.2462879282E+00 5.392E-06 2.552 +7 -1.2462878910E+00 2.787E-06 2.392 Total number of SCF: 7 ==================================================================== Energy @@ -518,21 +518,21 @@ Total free energy : -6.2314394549E+00 (Ha) Band structure energy : -2.8487381322E+00 (Ha) Exchange correlation energy : -2.4875570575E+00 (Ha) Self and correction energy : -1.9385780292E+01 (Ha) -Entropy*kb*T : -1.1095479881E-06 (Ha) -Fermi level : -2.7608333334E-02 (Ha) -Average force : 1.5093144505E-02 (Ha/Bohr) -Maximum force : 2.3570818607E-02 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 16.433 (sec) +Entropy*kb*T : -1.1095479877E-06 (Ha) +Fermi level : -2.7608333331E-02 (Ha) +Average force : 1.5093144507E-02 (Ha/Bohr) +Maximum force : 2.3570818619E-02 (Ha/Bohr) +Time for force calculation : 0.334 (sec) +Relax time : 20.062 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2462896785E+00 2.844E-04 2.293 -2 -1.2462897234E+00 1.849E-04 2.293 -3 -1.2462898157E+00 6.094E-05 2.156 -4 -1.2462897999E+00 1.432E-05 2.029 -5 -1.2462898554E+00 3.228E-06 1.899 +1 -1.2462896785E+00 2.844E-04 2.809 +2 -1.2462897234E+00 1.849E-04 2.810 +3 -1.2462898157E+00 6.094E-05 2.673 +4 -1.2462897999E+00 1.432E-05 2.591 +5 -1.2462898554E+00 3.228E-06 2.526 Total number of SCF: 5 ==================================================================== Energy @@ -542,19 +542,19 @@ Total free energy : -6.2314492769E+00 (Ha) Band structure energy : -2.8495715234E+00 (Ha) Exchange correlation energy : -2.4883562424E+00 (Ha) Self and correction energy : -1.9385925662E+01 (Ha) -Entropy*kb*T : -1.1093499697E-06 (Ha) +Entropy*kb*T : -1.1093499698E-06 (Ha) Fermi level : -2.7396352878E-02 (Ha) -Average force : 1.5241016244E-02 (Ha/Bohr) +Average force : 1.5241016240E-02 (Ha/Bohr) Maximum force : 2.4168480702E-02 (Ha/Bohr) -Time for force calculation : 0.380 (sec) -Relax time : 11.877 (sec) +Time for force calculation : 0.323 (sec) +Relax time : 14.356 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2462899035E+00 1.818E-06 1.842 -2 -1.2462898895E+00 9.830E-07 1.843 -3 -1.2462898857E+00 2.209E-07 1.677 +1 -1.2462899035E+00 1.818E-06 2.453 +2 -1.2462898895E+00 9.830E-07 2.454 +3 -1.2462898857E+00 2.209E-07 2.330 Total number of SCF: 3 ==================================================================== Energy @@ -564,19 +564,19 @@ Total free energy : -6.2314494284E+00 (Ha) Band structure energy : -2.8495835558E+00 (Ha) Exchange correlation energy : -2.4883662715E+00 (Ha) Self and correction energy : -1.9385927609E+01 (Ha) -Entropy*kb*T : -1.1093426912E-06 (Ha) -Fermi level : -2.7393646773E-02 (Ha) -Average force : 1.5243447532E-02 (Ha/Bohr) -Maximum force : 2.4177367686E-02 (Ha/Bohr) -Time for force calculation : 0.380 (sec) -Relax time : 7.039 (sec) +Entropy*kb*T : -1.1093426913E-06 (Ha) +Fermi level : -2.7393646770E-02 (Ha) +Average force : 1.5243447535E-02 (Ha/Bohr) +Maximum force : 2.4177367698E-02 (Ha/Bohr) +Time for force calculation : 0.330 (sec) +Relax time : 8.547 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2462899024E+00 1.878E-07 1.662 -2 -1.2462899113E+00 1.384E-07 1.662 -3 -1.2462899368E+00 2.762E-08 1.587 +1 -1.2462899024E+00 1.878E-07 2.387 +2 -1.2462899113E+00 1.384E-07 2.388 +3 -1.2462899368E+00 2.762E-08 2.289 Total number of SCF: 3 ==================================================================== Energy @@ -586,19 +586,19 @@ Total free energy : -6.2314496842E+00 (Ha) Band structure energy : -2.8495828587E+00 (Ha) Exchange correlation energy : -2.4883658066E+00 (Ha) Self and correction energy : -1.9385927504E+01 (Ha) -Entropy*kb*T : -1.1093430801E-06 (Ha) -Fermi level : -2.7393805752E-02 (Ha) -Average force : 1.5243341789E-02 (Ha/Bohr) -Maximum force : 2.4176854982E-02 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 6.729 (sec) +Entropy*kb*T : -1.1093430800E-06 (Ha) +Fermi level : -2.7393805750E-02 (Ha) +Average force : 1.5243341790E-02 (Ha/Bohr) +Maximum force : 2.4176854983E-02 (Ha/Bohr) +Time for force calculation : 0.324 (sec) +Relax time : 8.403 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2462899026E+00 2.359E-07 1.672 -2 -1.2462898894E+00 1.909E-07 1.673 -3 -1.2462898183E+00 5.310E-08 1.614 +1 -1.2462899026E+00 2.360E-07 2.364 +2 -1.2462898894E+00 1.909E-07 2.365 +3 -1.2462898183E+00 5.310E-08 2.293 Total number of SCF: 3 ==================================================================== Energy @@ -608,23 +608,23 @@ Total free energy : -6.2314490917E+00 (Ha) Band structure energy : -2.8495835450E+00 (Ha) Exchange correlation energy : -2.4883659972E+00 (Ha) Self and correction energy : -1.9385927526E+01 (Ha) -Entropy*kb*T : -1.1093430001E-06 (Ha) -Fermi level : -2.7393823968E-02 (Ha) +Entropy*kb*T : -1.1093430004E-06 (Ha) +Fermi level : -2.7393823966E-02 (Ha) Average force : 1.5243370464E-02 (Ha/Bohr) -Maximum force : 2.4177001665E-02 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 6.756 (sec) +Maximum force : 2.4177001668E-02 (Ha/Bohr) +Time for force calculation : 0.327 (sec) +Relax time : 8.430 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2464341598E+00 3.709E-03 2.479 -2 -1.2464341097E+00 2.279E-03 2.479 -3 -1.2464341468E+00 5.944E-04 2.408 -4 -1.2464341557E+00 8.129E-05 2.345 -5 -1.2464340978E+00 4.978E-05 1.992 -6 -1.2464341094E+00 6.639E-06 1.975 -7 -1.2464341610E+00 2.716E-06 1.774 +1 -1.2464341598E+00 3.709E-03 2.996 +2 -1.2464341097E+00 2.279E-03 2.996 +3 -1.2464341468E+00 5.944E-04 2.944 +4 -1.2464341557E+00 8.129E-05 2.864 +5 -1.2464340978E+00 4.978E-05 2.614 +6 -1.2464341094E+00 6.639E-06 2.607 +7 -1.2464341610E+00 2.716E-06 2.424 Total number of SCF: 7 ==================================================================== Energy @@ -634,24 +634,24 @@ Total free energy : -6.2321708051E+00 (Ha) Band structure energy : -2.8505467107E+00 (Ha) Exchange correlation energy : -2.4892955429E+00 (Ha) Self and correction energy : -1.9387086942E+01 (Ha) -Entropy*kb*T : -1.1007666533E-06 (Ha) -Fermi level : -2.6660882674E-02 (Ha) +Entropy*kb*T : -1.1007666526E-06 (Ha) +Fermi level : -2.6660882670E-02 (Ha) Average force : 1.3201357801E-02 (Ha/Bohr) -Maximum force : 2.1644095466E-02 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 16.444 (sec) +Maximum force : 2.1644095483E-02 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 20.176 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2466198812E+00 1.558E-02 2.538 -2 -1.2467753682E+00 1.055E-02 2.539 -3 -1.2468376255E+00 2.774E-03 2.564 -4 -1.2468398204E+00 1.056E-03 2.312 -5 -1.2468401169E+00 2.506E-04 2.233 -6 -1.2468401267E+00 3.477E-05 1.994 -7 -1.2468401100E+00 1.155E-05 1.848 -8 -1.2468401307E+00 3.539E-06 1.733 +1 -1.2466198812E+00 1.558E-02 3.077 +2 -1.2467753682E+00 1.055E-02 3.077 +3 -1.2468376255E+00 2.774E-03 3.036 +4 -1.2468398204E+00 1.056E-03 2.848 +5 -1.2468401169E+00 2.506E-04 2.859 +6 -1.2468401267E+00 3.477E-05 2.666 +7 -1.2468401100E+00 1.155E-05 2.509 +8 -1.2468401307E+00 3.539E-06 2.452 Total number of SCF: 8 ==================================================================== Energy @@ -661,22 +661,22 @@ Total free energy : -6.2342006537E+00 (Ha) Band structure energy : -2.8567794967E+00 (Ha) Exchange correlation energy : -2.4948596413E+00 (Ha) Self and correction energy : -1.9392079680E+01 (Ha) -Entropy*kb*T : -1.0850830632E-06 (Ha) -Fermi level : -2.2930540103E-02 (Ha) -Average force : 8.9791636388E-03 (Ha/Bohr) -Maximum force : 1.6256628768E-02 (Ha/Bohr) -Time for force calculation : 0.358 (sec) -Relax time : 18.624 (sec) +Entropy*kb*T : -1.0850830631E-06 (Ha) +Fermi level : -2.2930540110E-02 (Ha) +Average force : 8.9791636169E-03 (Ha/Bohr) +Maximum force : 1.6256628716E-02 (Ha/Bohr) +Time for force calculation : 0.324 (sec) +Relax time : 23.162 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2468394553E+00 1.239E-03 2.331 -2 -1.2468399629E+00 8.229E-04 2.332 -3 -1.2468404217E+00 2.263E-04 2.220 -4 -1.2468404886E+00 4.770E-05 2.002 -5 -1.2468404691E+00 1.958E-05 1.846 -6 -1.2468404774E+00 2.507E-06 1.788 +1 -1.2468394553E+00 1.239E-03 2.959 +2 -1.2468399629E+00 8.229E-04 2.960 +3 -1.2468404217E+00 2.263E-04 2.866 +4 -1.2468404886E+00 4.770E-05 2.714 +5 -1.2468404691E+00 1.958E-05 2.618 +6 -1.2468404774E+00 2.507E-06 2.578 Total number of SCF: 6 ==================================================================== Energy @@ -686,20 +686,20 @@ Total free energy : -6.2342023871E+00 (Ha) Band structure energy : -2.8562772529E+00 (Ha) Exchange correlation energy : -2.4944360689E+00 (Ha) Self and correction energy : -1.9391902038E+01 (Ha) -Entropy*kb*T : -1.0844288525E-06 (Ha) -Fermi level : -2.3170455417E-02 (Ha) -Average force : 8.4172793022E-03 (Ha/Bohr) -Maximum force : 1.4811786149E-02 (Ha/Bohr) -Time for force calculation : 0.386 (sec) -Relax time : 13.491 (sec) +Entropy*kb*T : -1.0844288528E-06 (Ha) +Fermi level : -2.3170455416E-02 (Ha) +Average force : 8.4172793061E-03 (Ha/Bohr) +Maximum force : 1.4811786156E-02 (Ha/Bohr) +Time for force calculation : 0.329 (sec) +Relax time : 17.539 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2468406425E+00 8.966E-05 2.053 -2 -1.2468406303E+00 5.961E-05 2.053 -3 -1.2468406439E+00 1.610E-05 1.972 -4 -1.2468406286E+00 3.280E-06 1.860 +1 -1.2468406425E+00 8.966E-05 2.711 +2 -1.2468406303E+00 5.961E-05 2.712 +3 -1.2468406439E+00 1.610E-05 2.584 +4 -1.2468406286E+00 3.280E-06 2.494 Total number of SCF: 4 ==================================================================== Energy @@ -711,17 +711,17 @@ Exchange correlation energy : -2.4944657099E+00 (Ha) Self and correction energy : -1.9391915918E+01 (Ha) Entropy*kb*T : -1.0844186111E-06 (Ha) Fermi level : -2.3153559483E-02 (Ha) -Average force : 8.4538705081E-03 (Ha/Bohr) -Maximum force : 1.4909770528E-02 (Ha/Bohr) -Time for force calculation : 0.366 (sec) -Relax time : 9.231 (sec) +Average force : 8.4538705113E-03 (Ha/Bohr) +Maximum force : 1.4909770532E-02 (Ha/Bohr) +Time for force calculation : 0.325 (sec) +Relax time : 11.526 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2468406726E+00 1.441E-06 1.771 -2 -1.2468406452E+00 8.099E-07 1.772 -3 -1.2468406384E+00 9.981E-08 1.625 +1 -1.2468406726E+00 1.441E-06 2.467 +2 -1.2468406452E+00 8.099E-07 2.467 +3 -1.2468406384E+00 9.981E-08 2.356 Total number of SCF: 3 ==================================================================== Energy @@ -731,19 +731,19 @@ Total free energy : -6.2342031918E+00 (Ha) Band structure energy : -2.8563134576E+00 (Ha) Exchange correlation energy : -2.4944664291E+00 (Ha) Self and correction energy : -1.9391916148E+01 (Ha) -Entropy*kb*T : -1.0844176759E-06 (Ha) -Fermi level : -2.3153266389E-02 (Ha) -Average force : 8.4553136581E-03 (Ha/Bohr) -Maximum force : 1.4911938919E-02 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 7.068 (sec) +Entropy*kb*T : -1.0844176758E-06 (Ha) +Fermi level : -2.3153266390E-02 (Ha) +Average force : 8.4553136574E-03 (Ha/Bohr) +Maximum force : 1.4911938914E-02 (Ha/Bohr) +Time for force calculation : 0.323 (sec) +Relax time : 8.562 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2468406715E+00 4.231E-07 1.652 -2 -1.2468406807E+00 3.078E-07 1.653 -3 -1.2468406420E+00 3.023E-07 1.629 +1 -1.2468406715E+00 4.231E-07 2.426 +2 -1.2468406807E+00 3.078E-07 2.426 +3 -1.2468406420E+00 3.023E-07 2.364 Total number of SCF: 3 ==================================================================== Energy @@ -753,19 +753,19 @@ Total free energy : -6.2342032098E+00 (Ha) Band structure energy : -2.8563134043E+00 (Ha) Exchange correlation energy : -2.4944661664E+00 (Ha) Self and correction energy : -1.9391916042E+01 (Ha) -Entropy*kb*T : -1.0844181094E-06 (Ha) -Fermi level : -2.3153409774E-02 (Ha) -Average force : 8.4550610620E-03 (Ha/Bohr) +Entropy*kb*T : -1.0844181108E-06 (Ha) +Fermi level : -2.3153409773E-02 (Ha) +Average force : 8.4550610622E-03 (Ha/Bohr) Maximum force : 1.4911222656E-02 (Ha/Bohr) -Time for force calculation : 0.364 (sec) -Relax time : 6.654 (sec) +Time for force calculation : 0.327 (sec) +Relax time : 8.546 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2468406703E+00 6.365E-07 1.670 -2 -1.2468406943E+00 4.884E-07 1.671 -3 -1.2468406623E+00 6.124E-07 1.616 +1 -1.2468406703E+00 6.365E-07 2.459 +2 -1.2468406943E+00 4.884E-07 2.459 +3 -1.2468406623E+00 6.124E-07 2.336 Total number of SCF: 3 ==================================================================== Energy @@ -775,22 +775,22 @@ Total free energy : -6.2342033116E+00 (Ha) Band structure energy : -2.8563130910E+00 (Ha) Exchange correlation energy : -2.4944658435E+00 (Ha) Self and correction energy : -1.9391915935E+01 (Ha) -Entropy*kb*T : -1.0844185427E-06 (Ha) -Fermi level : -2.3153536629E-02 (Ha) -Average force : 8.4546576176E-03 (Ha/Bohr) -Maximum force : 1.4910407368E-02 (Ha/Bohr) -Time for force calculation : 0.430 (sec) -Relax time : 6.779 (sec) +Entropy*kb*T : -1.0844185419E-06 (Ha) +Fermi level : -2.3153536632E-02 (Ha) +Average force : 8.4546576186E-03 (Ha/Bohr) +Maximum force : 1.4910407370E-02 (Ha/Bohr) +Time for force calculation : 0.319 (sec) +Relax time : 8.496 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2468847267E+00 1.656E-03 2.753 -2 -1.2468847154E+00 1.025E-03 2.753 -3 -1.2468846735E+00 2.251E-04 2.346 -4 -1.2468846518E+00 5.404E-05 2.195 -5 -1.2468846318E+00 2.383E-05 2.026 -6 -1.2468846513E+00 2.992E-06 1.896 +1 -1.2468847267E+00 1.656E-03 2.960 +2 -1.2468847154E+00 1.025E-03 2.960 +3 -1.2468846735E+00 2.251E-04 2.856 +4 -1.2468846518E+00 5.404E-05 2.767 +5 -1.2468846318E+00 2.383E-05 2.652 +6 -1.2468846513E+00 2.992E-06 2.514 Total number of SCF: 6 ==================================================================== Energy @@ -801,70 +801,70 @@ Band structure energy : -2.8555530488E+00 (Ha) Exchange correlation energy : -2.4936009970E+00 (Ha) Self and correction energy : -1.9392179867E+01 (Ha) Entropy*kb*T : -1.0816330049E-06 (Ha) -Fermi level : -2.2878776051E-02 (Ha) -Average force : 7.9468124573E-03 (Ha/Bohr) -Maximum force : 1.3823030477E-02 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 14.666 (sec) +Fermi level : -2.2878776049E-02 (Ha) +Average force : 7.9468124507E-03 (Ha/Bohr) +Maximum force : 1.3823030466E-02 (Ha/Bohr) +Time for force calculation : 0.321 (sec) +Relax time : 17.482 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2468372814E+00 1.922E-02 2.609 -2 -1.2470214496E+00 1.323E-02 2.609 -3 -1.2471140092E+00 2.778E-03 2.638 -4 -1.2471146266E+00 1.192E-03 2.357 -5 -1.2471148722E+00 2.942E-04 2.369 -6 -1.2471147956E+00 4.290E-05 2.145 -7 -1.2471148212E+00 1.414E-05 1.907 -8 -1.2471148353E+00 4.010E-06 1.781 +1 -1.2468372814E+00 1.922E-02 3.072 +2 -1.2470214496E+00 1.323E-02 3.073 +3 -1.2471140092E+00 2.778E-03 3.056 +4 -1.2471146266E+00 1.192E-03 2.852 +5 -1.2471148722E+00 2.942E-04 2.842 +6 -1.2471147956E+00 4.290E-05 2.681 +7 -1.2471148212E+00 1.414E-05 2.529 +8 -1.2471148353E+00 4.010E-06 2.432 Total number of SCF: 8 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471148353E+00 (Ha/atom) Total free energy : -6.2355741765E+00 (Ha) -Band structure energy : -2.8433758535E+00 (Ha) -Exchange correlation energy : -2.4802138891E+00 (Ha) +Band structure energy : -2.8433758536E+00 (Ha) +Exchange correlation energy : -2.4802138892E+00 (Ha) Self and correction energy : -1.9385448593E+01 (Ha) -Entropy*kb*T : -1.1143840640E-06 (Ha) -Fermi level : -1.9409781202E-02 (Ha) -Average force : 7.0337595169E-03 (Ha/Bohr) -Maximum force : 1.3885552964E-02 (Ha/Bohr) -Time for force calculation : 0.384 (sec) -Relax time : 19.250 (sec) +Entropy*kb*T : -1.1143840629E-06 (Ha) +Fermi level : -1.9409781222E-02 (Ha) +Average force : 7.0337594743E-03 (Ha/Bohr) +Maximum force : 1.3885552886E-02 (Ha/Bohr) +Time for force calculation : 0.324 (sec) +Relax time : 23.199 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471095044E+00 7.077E-04 2.359 -2 -1.2471096551E+00 4.818E-04 2.360 -3 -1.2471098195E+00 1.025E-04 2.253 -4 -1.2471097652E+00 2.684E-05 1.980 -5 -1.2471097619E+00 9.482E-06 1.882 -6 -1.2471097509E+00 1.279E-06 1.816 +1 -1.2471095044E+00 7.077E-04 2.877 +2 -1.2471096551E+00 4.818E-04 2.877 +3 -1.2471098194E+00 1.025E-04 2.757 +4 -1.2471097652E+00 2.684E-05 2.597 +5 -1.2471097619E+00 9.482E-06 2.509 +6 -1.2471097509E+00 1.279E-06 2.460 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471097509E+00 (Ha/atom) -Total free energy : -6.2355487545E+00 (Ha) +Total free energy : -6.2355487544E+00 (Ha) Band structure energy : -2.8429029422E+00 (Ha) Exchange correlation energy : -2.4797076793E+00 (Ha) Self and correction energy : -1.9384946813E+01 (Ha) -Entropy*kb*T : -1.1167459237E-06 (Ha) -Fermi level : -1.9309944636E-02 (Ha) -Average force : 7.2653165498E-03 (Ha/Bohr) -Maximum force : 1.4300921206E-02 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 13.765 (sec) +Entropy*kb*T : -1.1167459249E-06 (Ha) +Fermi level : -1.9309944634E-02 (Ha) +Average force : 7.2653165485E-03 (Ha/Bohr) +Maximum force : 1.4300921201E-02 (Ha/Bohr) +Time for force calculation : 0.316 (sec) +Relax time : 16.964 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471095393E+00 3.507E-05 2.056 -2 -1.2471094925E+00 2.397E-05 2.057 -3 -1.2471095037E+00 4.835E-06 1.922 +1 -1.2471095393E+00 3.507E-05 2.657 +2 -1.2471094925E+00 2.397E-05 2.657 +3 -1.2471095037E+00 4.835E-06 2.524 Total number of SCF: 3 ==================================================================== Energy @@ -874,19 +874,19 @@ Total free energy : -6.2355475185E+00 (Ha) Band structure energy : -2.8428781978E+00 (Ha) Exchange correlation energy : -2.4796821193E+00 (Ha) Self and correction energy : -1.9384921710E+01 (Ha) -Entropy*kb*T : -1.1168594384E-06 (Ha) -Fermi level : -1.9304832024E-02 (Ha) -Average force : 7.2758003300E-03 (Ha/Bohr) -Maximum force : 1.4316915002E-02 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 7.468 (sec) +Entropy*kb*T : -1.1168594380E-06 (Ha) +Fermi level : -1.9304832023E-02 (Ha) +Average force : 7.2758003281E-03 (Ha/Bohr) +Maximum force : 1.4316914994E-02 (Ha/Bohr) +Time for force calculation : 0.320 (sec) +Relax time : 8.952 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471095328E+00 1.852E-06 1.815 -2 -1.2471095043E+00 1.014E-06 1.816 -3 -1.2471094948E+00 1.421E-07 1.667 +1 -1.2471095328E+00 1.852E-06 2.518 +2 -1.2471095043E+00 1.014E-06 2.518 +3 -1.2471094948E+00 1.421E-07 2.383 Total number of SCF: 3 ==================================================================== Energy @@ -896,19 +896,19 @@ Total free energy : -6.2355474740E+00 (Ha) Band structure energy : -2.8428781535E+00 (Ha) Exchange correlation energy : -2.4796816466E+00 (Ha) Self and correction energy : -1.9384921059E+01 (Ha) -Entropy*kb*T : -1.1168623826E-06 (Ha) -Fermi level : -1.9304794977E-02 (Ha) -Average force : 7.2770401669E-03 (Ha/Bohr) -Maximum force : 1.4321200619E-02 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 7.288 (sec) +Entropy*kb*T : -1.1168623816E-06 (Ha) +Fermi level : -1.9304794976E-02 (Ha) +Average force : 7.2770401648E-03 (Ha/Bohr) +Maximum force : 1.4321200612E-02 (Ha/Bohr) +Time for force calculation : 0.325 (sec) +Relax time : 8.671 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471095368E+00 4.300E-07 1.710 -2 -1.2471095438E+00 3.261E-07 1.711 -3 -1.2471095123E+00 4.307E-07 1.636 +1 -1.2471095368E+00 4.300E-07 2.396 +2 -1.2471095438E+00 3.261E-07 2.397 +3 -1.2471095123E+00 4.307E-07 2.346 Total number of SCF: 3 ==================================================================== Energy @@ -918,19 +918,19 @@ Total free energy : -6.2355475615E+00 (Ha) Band structure energy : -2.8428787299E+00 (Ha) Exchange correlation energy : -2.4796819683E+00 (Ha) Self and correction energy : -1.9384921431E+01 (Ha) -Entropy*kb*T : -1.1168606997E-06 (Ha) -Fermi level : -1.9304881856E-02 (Ha) -Average force : 7.2768904984E-03 (Ha/Bohr) -Maximum force : 1.4320997188E-02 (Ha/Bohr) -Time for force calculation : 0.382 (sec) -Relax time : 6.876 (sec) +Entropy*kb*T : -1.1168606998E-06 (Ha) +Fermi level : -1.9304881858E-02 (Ha) +Average force : 7.2768904968E-03 (Ha/Bohr) +Maximum force : 1.4320997182E-02 (Ha/Bohr) +Time for force calculation : 0.319 (sec) +Relax time : 8.444 (sec) ===================================================================== Self Consistent Field (SCF#6) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471095423E+00 1.307E-06 1.840 -2 -1.2471095135E+00 7.221E-07 1.841 -3 -1.2471095042E+00 1.249E-07 1.645 +1 -1.2471095423E+00 1.307E-06 2.468 +2 -1.2471095135E+00 7.221E-07 2.468 +3 -1.2471095042E+00 1.249E-07 2.355 Total number of SCF: 3 ==================================================================== Energy @@ -940,49 +940,49 @@ Total free energy : -6.2355475210E+00 (Ha) Band structure energy : -2.8428790114E+00 (Ha) Exchange correlation energy : -2.4796825155E+00 (Ha) Self and correction energy : -1.9384921932E+01 (Ha) -Entropy*kb*T : -1.1168584369E-06 (Ha) -Fermi level : -1.9304967944E-02 (Ha) -Average force : 7.2766304216E-03 (Ha/Bohr) -Maximum force : 1.4320487700E-02 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 7.038 (sec) +Entropy*kb*T : -1.1168584360E-06 (Ha) +Fermi level : -1.9304967945E-02 (Ha) +Average force : 7.2766304164E-03 (Ha/Bohr) +Maximum force : 1.4320487687E-02 (Ha/Bohr) +Time for force calculation : 0.331 (sec) +Relax time : 8.573 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471312238E+00 1.615E-03 2.398 -2 -1.2471314904E+00 1.125E-03 2.399 -3 -1.2471316875E+00 1.526E-04 2.364 -4 -1.2471317565E+00 4.976E-05 2.110 -5 -1.2471317267E+00 1.889E-05 2.031 -6 -1.2471317066E+00 2.500E-06 1.870 +1 -1.2471312238E+00 1.615E-03 2.897 +2 -1.2471314904E+00 1.125E-03 2.898 +3 -1.2471316875E+00 1.526E-04 2.858 +4 -1.2471317565E+00 4.976E-05 2.671 +5 -1.2471317267E+00 1.889E-05 2.600 +6 -1.2471317066E+00 2.500E-06 2.518 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471317066E+00 (Ha/atom) Total free energy : -6.2356585330E+00 (Ha) -Band structure energy : -2.8424025243E+00 (Ha) +Band structure energy : -2.8424025242E+00 (Ha) Exchange correlation energy : -2.4792070351E+00 (Ha) Self and correction energy : -1.9384160514E+01 (Ha) -Entropy*kb*T : -1.1209885456E-06 (Ha) -Fermi level : -1.8826788406E-02 (Ha) -Average force : 6.2777465953E-03 (Ha/Bohr) -Maximum force : 1.1824921145E-02 (Ha/Bohr) -Time for force calculation : 0.365 (sec) -Relax time : 14.237 (sec) +Entropy*kb*T : -1.1209885464E-06 (Ha) +Fermi level : -1.8826788403E-02 (Ha) +Average force : 6.2777465941E-03 (Ha/Bohr) +Maximum force : 1.1824921148E-02 (Ha/Bohr) +Time for force calculation : 0.323 (sec) +Relax time : 17.274 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2470977879E+00 1.140E-02 2.559 -2 -1.2471319209E+00 7.673E-03 2.559 -3 -1.2471616802E+00 2.033E-03 2.408 -4 -1.2471629603E+00 3.232E-04 2.301 -5 -1.2471629884E+00 2.036E-04 1.978 -6 -1.2471630064E+00 2.492E-05 2.022 -7 -1.2471629679E+00 1.018E-05 1.821 -8 -1.2471629598E+00 2.700E-06 1.787 +1 -1.2470977879E+00 1.140E-02 3.082 +2 -1.2471319209E+00 7.673E-03 3.082 +3 -1.2471616802E+00 2.033E-03 2.995 +4 -1.2471629603E+00 3.232E-04 2.872 +5 -1.2471629884E+00 2.036E-04 2.593 +6 -1.2471630064E+00 2.492E-05 2.613 +7 -1.2471629679E+00 1.018E-05 2.514 +8 -1.2471629598E+00 2.700E-06 2.509 Total number of SCF: 8 ==================================================================== Energy @@ -992,43 +992,43 @@ Total free energy : -6.2358147989E+00 (Ha) Band structure energy : -2.8397004904E+00 (Ha) Exchange correlation energy : -2.4764856054E+00 (Ha) Self and correction energy : -1.9380269066E+01 (Ha) -Entropy*kb*T : -1.1413429241E-06 (Ha) -Fermi level : -1.6650332943E-02 (Ha) -Average force : 3.1660366215E-03 (Ha/Bohr) -Maximum force : 4.1821053075E-03 (Ha/Bohr) -Time for force calculation : 0.362 (sec) -Relax time : 18.508 (sec) +Entropy*kb*T : -1.1413429239E-06 (Ha) +Fermi level : -1.6650332941E-02 (Ha) +Average force : 3.1660366251E-03 (Ha/Bohr) +Maximum force : 4.1821053027E-03 (Ha/Bohr) +Time for force calculation : 0.327 (sec) +Relax time : 22.966 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471615225E+00 3.714E-04 2.318 -2 -1.2471615844E+00 2.506E-04 2.319 -3 -1.2471616498E+00 6.539E-05 2.120 -4 -1.2471616161E+00 1.252E-05 1.878 -5 -1.2471616036E+00 4.310E-06 1.662 +1 -1.2471615225E+00 3.714E-04 2.878 +2 -1.2471615844E+00 2.506E-04 2.878 +3 -1.2471616498E+00 6.539E-05 2.760 +4 -1.2471616161E+00 1.252E-05 2.595 +5 -1.2471616036E+00 4.310E-06 2.468 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471616036E+00 (Ha/atom) Total free energy : -6.2358080178E+00 (Ha) -Band structure energy : -2.8396098486E+00 (Ha) +Band structure energy : -2.8396098487E+00 (Ha) Exchange correlation energy : -2.4763880767E+00 (Ha) Self and correction energy : -1.9380149034E+01 (Ha) -Entropy*kb*T : -1.1416026298E-06 (Ha) -Fermi level : -1.6594020599E-02 (Ha) -Average force : 3.2378143042E-03 (Ha/Bohr) -Maximum force : 4.1729214984E-03 (Ha/Bohr) -Time for force calculation : 0.360 (sec) -Relax time : 11.256 (sec) +Entropy*kb*T : -1.1416026289E-06 (Ha) +Fermi level : -1.6594020603E-02 (Ha) +Average force : 3.2378143023E-03 (Ha/Bohr) +Maximum force : 4.1729214939E-03 (Ha/Bohr) +Time for force calculation : 0.325 (sec) +Relax time : 14.443 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471616352E+00 1.163E-05 1.777 -2 -1.2471615829E+00 7.850E-06 1.777 -3 -1.2471615885E+00 1.892E-06 1.725 +1 -1.2471616352E+00 1.163E-05 2.583 +2 -1.2471615829E+00 7.850E-06 2.584 +3 -1.2471615885E+00 1.892E-06 2.522 Total number of SCF: 3 ==================================================================== Energy @@ -1038,19 +1038,19 @@ Total free energy : -6.2358079427E+00 (Ha) Band structure energy : -2.8396034336E+00 (Ha) Exchange correlation energy : -2.4763854898E+00 (Ha) Self and correction energy : -1.9380145441E+01 (Ha) -Entropy*kb*T : -1.1416196029E-06 (Ha) -Fermi level : -1.6591957731E-02 (Ha) -Average force : 3.2401742587E-03 (Ha/Bohr) -Maximum force : 4.1720043519E-03 (Ha/Bohr) -Time for force calculation : 0.360 (sec) -Relax time : 6.789 (sec) +Entropy*kb*T : -1.1416196023E-06 (Ha) +Fermi level : -1.6591957732E-02 (Ha) +Average force : 3.2401742584E-03 (Ha/Bohr) +Maximum force : 4.1720043391E-03 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 8.881 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471616376E+00 7.922E-07 1.711 -2 -1.2471616710E+00 5.856E-07 1.711 -3 -1.2471616272E+00 7.474E-07 1.628 +1 -1.2471616376E+00 7.922E-07 2.446 +2 -1.2471616710E+00 5.856E-07 2.446 +3 -1.2471616272E+00 7.474E-07 2.365 Total number of SCF: 3 ==================================================================== Energy @@ -1060,19 +1060,19 @@ Total free energy : -6.2358081359E+00 (Ha) Band structure energy : -2.8396047787E+00 (Ha) Exchange correlation energy : -2.4763855698E+00 (Ha) Self and correction energy : -1.9380145643E+01 (Ha) -Entropy*kb*T : -1.1416186337E-06 (Ha) -Fermi level : -1.6592220341E-02 (Ha) -Average force : 3.2399468654E-03 (Ha/Bohr) -Maximum force : 4.1722566296E-03 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.737 (sec) +Entropy*kb*T : -1.1416186343E-06 (Ha) +Fermi level : -1.6592220343E-02 (Ha) +Average force : 3.2399468616E-03 (Ha/Bohr) +Maximum force : 4.1722566191E-03 (Ha/Bohr) +Time for force calculation : 0.319 (sec) +Relax time : 8.551 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471616363E+00 5.896E-07 1.649 -2 -1.2471616682E+00 4.601E-07 1.650 -3 -1.2471616151E+00 8.889E-07 1.624 +1 -1.2471616363E+00 5.896E-07 2.421 +2 -1.2471616682E+00 4.601E-07 2.421 +3 -1.2471616151E+00 8.890E-07 2.360 Total number of SCF: 3 ==================================================================== Energy @@ -1080,21 +1080,21 @@ Total number of SCF: 3 Free energy per atom : -1.2471616151E+00 (Ha/atom) Total free energy : -6.2358080755E+00 (Ha) Band structure energy : -2.8396049160E+00 (Ha) -Exchange correlation energy : -2.4763854959E+00 (Ha) +Exchange correlation energy : -2.4763854960E+00 (Ha) Self and correction energy : -1.9380145532E+01 (Ha) -Entropy*kb*T : -1.1416191582E-06 (Ha) -Fermi level : -1.6592188665E-02 (Ha) -Average force : 3.2399181440E-03 (Ha/Bohr) -Maximum force : 4.1723058142E-03 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.654 (sec) +Entropy*kb*T : -1.1416191576E-06 (Ha) +Fermi level : -1.6592188671E-02 (Ha) +Average force : 3.2399181398E-03 (Ha/Bohr) +Maximum force : 4.1723057979E-03 (Ha/Bohr) +Time for force calculation : 0.321 (sec) +Relax time : 8.507 (sec) ===================================================================== Self Consistent Field (SCF#7) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471616475E+00 1.399E-06 2.770 -2 -1.2471616097E+00 7.787E-07 2.771 -3 -1.2471615973E+00 1.347E-07 1.639 +1 -1.2471616475E+00 1.399E-06 2.500 +2 -1.2471616097E+00 7.787E-07 2.501 +3 -1.2471615973E+00 1.347E-07 2.353 Total number of SCF: 3 ==================================================================== Energy @@ -1102,24 +1102,24 @@ Total number of SCF: 3 Free energy per atom : -1.2471615973E+00 (Ha/atom) Total free energy : -6.2358079866E+00 (Ha) Band structure energy : -2.8396057986E+00 (Ha) -Exchange correlation energy : -2.4763863626E+00 (Ha) +Exchange correlation energy : -2.4763863627E+00 (Ha) Self and correction energy : -1.9380146485E+01 (Ha) -Entropy*kb*T : -1.1416146595E-06 (Ha) -Fermi level : -1.6592646972E-02 (Ha) -Average force : 3.2393914828E-03 (Ha/Bohr) -Maximum force : 4.1726487415E-03 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 7.808 (sec) +Entropy*kb*T : -1.1416146602E-06 (Ha) +Fermi level : -1.6592646992E-02 (Ha) +Average force : 3.2393914552E-03 (Ha/Bohr) +Maximum force : 4.1726487371E-03 (Ha/Bohr) +Time for force calculation : 0.329 (sec) +Relax time : 8.618 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471655801E+00 5.723E-04 2.295 -2 -1.2471655158E+00 3.471E-04 2.296 -3 -1.2471655392E+00 9.636E-05 2.174 -4 -1.2471655761E+00 2.094E-05 1.954 -5 -1.2471655629E+00 9.405E-06 1.952 -6 -1.2471655874E+00 7.019E-07 1.734 +1 -1.2471655801E+00 5.723E-04 2.916 +2 -1.2471655158E+00 3.471E-04 2.917 +3 -1.2471655392E+00 9.636E-05 2.763 +4 -1.2471655761E+00 2.094E-05 2.610 +5 -1.2471655629E+00 9.405E-06 2.599 +6 -1.2471655874E+00 7.019E-07 2.430 Total number of SCF: 6 ==================================================================== Energy @@ -1128,93 +1128,93 @@ Free energy per atom : -1.2471655874E+00 (Ha/atom) Total free energy : -6.2358279370E+00 (Ha) Band structure energy : -2.8401028135E+00 (Ha) Exchange correlation energy : -2.4768832449E+00 (Ha) -Self and correction energy : -1.9380053874E+01 (Ha) -Entropy*kb*T : -1.1418910408E-06 (Ha) -Fermi level : -1.6385407877E-02 (Ha) -Average force : 3.0129620081E-03 (Ha/Bohr) -Maximum force : 3.7332891177E-03 (Ha/Bohr) -Time for force calculation : 0.388 (sec) -Relax time : 13.526 (sec) +Self and correction energy : -1.9380053875E+01 (Ha) +Entropy*kb*T : -1.1418910393E-06 (Ha) +Fermi level : -1.6385407901E-02 (Ha) +Average force : 3.0129619825E-03 (Ha/Bohr) +Maximum force : 3.7332891134E-03 (Ha/Bohr) +Time for force calculation : 0.335 (sec) +Relax time : 17.061 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2470268467E+00 1.058E-02 2.584 -2 -1.2471484055E+00 7.318E-03 2.585 -3 -1.2471854013E+00 1.862E-03 2.503 -4 -1.2471857311E+00 7.486E-04 2.315 -5 -1.2471858605E+00 1.836E-04 2.215 -6 -1.2471859177E+00 2.493E-05 2.029 -7 -1.2471859385E+00 1.333E-05 1.879 -8 -1.2471859414E+00 2.602E-06 1.910 +1 -1.2470268467E+00 1.058E-02 3.026 +2 -1.2471484055E+00 7.318E-03 3.026 +3 -1.2471854013E+00 1.862E-03 2.955 +4 -1.2471857311E+00 7.486E-04 2.831 +5 -1.2471858605E+00 1.836E-04 2.762 +6 -1.2471859177E+00 2.493E-05 2.592 +7 -1.2471859385E+00 1.333E-05 2.560 +8 -1.2471859414E+00 2.602E-06 2.566 Total number of SCF: 8 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471859414E+00 (Ha/atom) Total free energy : -6.2359297070E+00 (Ha) -Band structure energy : -2.8464937236E+00 (Ha) -Exchange correlation energy : -2.4832569213E+00 (Ha) +Band structure energy : -2.8464937237E+00 (Ha) +Exchange correlation energy : -2.4832569214E+00 (Ha) Self and correction energy : -1.9379266320E+01 (Ha) -Entropy*kb*T : -1.1507060690E-06 (Ha) -Fermi level : -1.3883179107E-02 (Ha) -Average force : 2.3008297807E-03 (Ha/Bohr) -Maximum force : 4.2626587262E-03 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 18.906 (sec) +Entropy*kb*T : -1.1507060677E-06 (Ha) +Fermi level : -1.3883179149E-02 (Ha) +Average force : 2.3008297848E-03 (Ha/Bohr) +Maximum force : 4.2626587122E-03 (Ha/Bohr) +Time for force calculation : 0.320 (sec) +Relax time : 23.039 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471861051E+00 3.052E-04 2.321 -2 -1.2471861632E+00 2.057E-04 2.321 -3 -1.2471861450E+00 5.419E-05 2.238 -4 -1.2471861191E+00 9.685E-06 1.987 -5 -1.2471861116E+00 3.600E-06 1.759 +1 -1.2471861051E+00 3.052E-04 2.860 +2 -1.2471861632E+00 2.057E-04 2.861 +3 -1.2471861450E+00 5.419E-05 2.821 +4 -1.2471861191E+00 9.685E-06 2.630 +5 -1.2471861116E+00 3.600E-06 2.470 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471861116E+00 (Ha/atom) Total free energy : -6.2359305580E+00 (Ha) -Band structure energy : -2.8463230906E+00 (Ha) +Band structure energy : -2.8463230907E+00 (Ha) Exchange correlation energy : -2.4830847559E+00 (Ha) Self and correction energy : -1.9379277385E+01 (Ha) -Entropy*kb*T : -1.1503195436E-06 (Ha) -Fermi level : -1.3945904163E-02 (Ha) -Average force : 2.2599030459E-03 (Ha/Bohr) -Maximum force : 4.1202159207E-03 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 12.028 (sec) +Entropy*kb*T : -1.1503195430E-06 (Ha) +Fermi level : -1.3945904222E-02 (Ha) +Average force : 2.2599030347E-03 (Ha/Bohr) +Maximum force : 4.1202158456E-03 (Ha/Bohr) +Time for force calculation : 0.320 (sec) +Relax time : 14.536 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471861722E+00 8.925E-06 1.887 -2 -1.2471861237E+00 5.931E-06 1.887 -3 -1.2471861231E+00 1.726E-06 1.758 +1 -1.2471861722E+00 8.925E-06 2.559 +2 -1.2471861237E+00 5.931E-06 2.560 +3 -1.2471861231E+00 1.726E-06 2.420 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471861231E+00 (Ha/atom) -Total free energy : -6.2359306154E+00 (Ha) -Band structure energy : -2.8463278604E+00 (Ha) +Total free energy : -6.2359306155E+00 (Ha) +Band structure energy : -2.8463278605E+00 (Ha) Exchange correlation energy : -2.4830899550E+00 (Ha) -Self and correction energy : -1.9379277056E+01 (Ha) -Entropy*kb*T : -1.1503285892E-06 (Ha) -Fermi level : -1.3944105598E-02 (Ha) -Average force : 2.2614137639E-03 (Ha/Bohr) -Maximum force : 4.1249723809E-03 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 7.121 (sec) +Self and correction energy : -1.9379277057E+01 (Ha) +Entropy*kb*T : -1.1503285893E-06 (Ha) +Fermi level : -1.3944105655E-02 (Ha) +Average force : 2.2614137582E-03 (Ha/Bohr) +Maximum force : 4.1249723224E-03 (Ha/Bohr) +Time for force calculation : 0.327 (sec) +Relax time : 8.752 (sec) ===================================================================== Self Consistent Field (SCF#8) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471861722E+00 6.422E-07 1.850 -2 -1.2471861506E+00 4.880E-07 1.851 -3 -1.2471861118E+00 5.979E-07 1.671 +1 -1.2471861722E+00 6.422E-07 2.400 +2 -1.2471861506E+00 4.880E-07 2.401 +3 -1.2471861118E+00 5.979E-07 2.398 Total number of SCF: 3 ==================================================================== Energy @@ -1224,183 +1224,183 @@ Total free energy : -6.2359305590E+00 (Ha) Band structure energy : -2.8463270750E+00 (Ha) Exchange correlation energy : -2.4830898638E+00 (Ha) Self and correction energy : -1.9379277059E+01 (Ha) -Entropy*kb*T : -1.1503285664E-06 (Ha) -Fermi level : -1.3944009824E-02 (Ha) -Average force : 2.2614916235E-03 (Ha/Bohr) -Maximum force : 4.1252805186E-03 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 6.998 (sec) +Entropy*kb*T : -1.1503285650E-06 (Ha) +Fermi level : -1.3944009881E-02 (Ha) +Average force : 2.2614916151E-03 (Ha/Bohr) +Maximum force : 4.1252804544E-03 (Ha/Bohr) +Time for force calculation : 0.329 (sec) +Relax time : 8.560 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471886509E+00 5.108E-04 2.277 -2 -1.2471886359E+00 3.472E-04 2.277 -3 -1.2471886049E+00 4.110E-05 2.155 -4 -1.2471886428E+00 1.806E-05 1.911 -5 -1.2471886544E+00 4.114E-06 1.900 +1 -1.2471886509E+00 5.108E-04 2.791 +2 -1.2471886359E+00 3.472E-04 2.792 +3 -1.2471886049E+00 4.110E-05 2.713 +4 -1.2471886428E+00 1.806E-05 2.527 +5 -1.2471886544E+00 4.114E-06 2.513 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471886544E+00 (Ha/atom) Total free energy : -6.2359432719E+00 (Ha) -Band structure energy : -2.8465996690E+00 (Ha) -Exchange correlation energy : -2.4833605607E+00 (Ha) +Band structure energy : -2.8465996691E+00 (Ha) +Exchange correlation energy : -2.4833605608E+00 (Ha) Self and correction energy : -1.9379254942E+01 (Ha) -Entropy*kb*T : -1.1518765272E-06 (Ha) -Fermi level : -1.3750924861E-02 (Ha) -Average force : 1.9867621760E-03 (Ha/Bohr) -Maximum force : 3.4823354299E-03 (Ha/Bohr) -Time for force calculation : 0.387 (sec) -Relax time : 11.754 (sec) +Entropy*kb*T : -1.1518765259E-06 (Ha) +Fermi level : -1.3750924919E-02 (Ha) +Average force : 1.9867621789E-03 (Ha/Bohr) +Maximum force : 3.4823353912E-03 (Ha/Bohr) +Time for force calculation : 0.318 (sec) +Relax time : 14.307 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471949221E+00 4.480E-04 2.175 -2 -1.2471956732E+00 3.104E-04 2.175 -3 -1.2471960457E+00 1.053E-04 2.086 -4 -1.2471961391E+00 1.172E-05 2.034 -5 -1.2471961806E+00 5.026E-06 1.796 -6 -1.2471961768E+00 2.181E-06 1.794 +1 -1.2471949221E+00 4.480E-04 2.762 +2 -1.2471956732E+00 3.104E-04 2.763 +3 -1.2471960457E+00 1.053E-04 2.703 +4 -1.2471961391E+00 1.172E-05 2.594 +5 -1.2471961806E+00 5.026E-06 2.423 +6 -1.2471961768E+00 2.181E-06 2.439 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471961768E+00 (Ha/atom) Total free energy : -6.2359808839E+00 (Ha) -Band structure energy : -2.8483710069E+00 (Ha) -Exchange correlation energy : -2.4851118444E+00 (Ha) +Band structure energy : -2.8483710070E+00 (Ha) +Exchange correlation energy : -2.4851118445E+00 (Ha) Self and correction energy : -1.9379191703E+01 (Ha) -Entropy*kb*T : -1.1637014149E-06 (Ha) -Fermi level : -1.2598455362E-02 (Ha) -Average force : 1.2802104689E-03 (Ha/Bohr) -Maximum force : 2.1992945452E-03 (Ha/Bohr) -Time for force calculation : 0.543 (sec) -Relax time : 13.577 (sec) +Entropy*kb*T : -1.1637014138E-06 (Ha) +Fermi level : -1.2598455388E-02 (Ha) +Average force : 1.2802105069E-03 (Ha/Bohr) +Maximum force : 2.1992945816E-03 (Ha/Bohr) +Time for force calculation : 0.316 (sec) +Relax time : 16.661 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471962295E+00 2.140E-06 1.749 -2 -1.2471962281E+00 1.378E-06 1.749 -3 -1.2471961974E+00 6.542E-07 1.683 +1 -1.2471962295E+00 2.140E-06 2.454 +2 -1.2471962281E+00 1.378E-06 2.454 +3 -1.2471961974E+00 6.542E-07 2.377 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471961974E+00 (Ha/atom) Total free energy : -6.2359809869E+00 (Ha) -Band structure energy : -2.8483578517E+00 (Ha) -Exchange correlation energy : -2.4850986481E+00 (Ha) +Band structure energy : -2.8483578518E+00 (Ha) +Exchange correlation energy : -2.4850986482E+00 (Ha) Self and correction energy : -1.9379191657E+01 (Ha) -Entropy*kb*T : -1.1636041339E-06 (Ha) -Fermi level : -1.2606200225E-02 (Ha) -Average force : 1.2720915259E-03 (Ha/Bohr) -Maximum force : 2.1818380559E-03 (Ha/Bohr) -Time for force calculation : 0.366 (sec) -Relax time : 7.042 (sec) +Entropy*kb*T : -1.1636041340E-06 (Ha) +Fermi level : -1.2606200257E-02 (Ha) +Average force : 1.2720915551E-03 (Ha/Bohr) +Maximum force : 2.1818380714E-03 (Ha/Bohr) +Time for force calculation : 0.334 (sec) +Relax time : 8.628 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471962294E+00 2.424E-07 1.681 -2 -1.2471962405E+00 1.872E-07 1.682 -3 -1.2471962495E+00 9.769E-08 1.569 +1 -1.2471962294E+00 2.424E-07 2.358 +2 -1.2471962405E+00 1.872E-07 2.358 +3 -1.2471962495E+00 9.769E-08 2.304 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471962495E+00 (Ha/atom) -Total free energy : -6.2359812476E+00 (Ha) -Band structure energy : -2.8483592705E+00 (Ha) -Exchange correlation energy : -2.4850998472E+00 (Ha) +Total free energy : -6.2359812477E+00 (Ha) +Band structure energy : -2.8483592706E+00 (Ha) +Exchange correlation energy : -2.4850998473E+00 (Ha) Self and correction energy : -1.9379191661E+01 (Ha) -Entropy*kb*T : -1.1636139260E-06 (Ha) -Fermi level : -1.2605433501E-02 (Ha) -Average force : 1.2729449294E-03 (Ha/Bohr) -Maximum force : 2.1835798533E-03 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 6.706 (sec) +Entropy*kb*T : -1.1636139248E-06 (Ha) +Fermi level : -1.2605433531E-02 (Ha) +Average force : 1.2729449626E-03 (Ha/Bohr) +Maximum force : 2.1835798748E-03 (Ha/Bohr) +Time for force calculation : 0.321 (sec) +Relax time : 8.393 (sec) ===================================================================== Self Consistent Field (SCF#9) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471962294E+00 2.013E-07 1.623 -2 -1.2471962204E+00 1.614E-07 1.623 -3 -1.2471961701E+00 4.188E-08 1.605 +1 -1.2471962294E+00 2.013E-07 2.371 +2 -1.2471962204E+00 1.614E-07 2.371 +3 -1.2471961701E+00 4.188E-08 2.285 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471961701E+00 (Ha/atom) Total free energy : -6.2359808507E+00 (Ha) -Band structure energy : -2.8483598198E+00 (Ha) -Exchange correlation energy : -2.4851000045E+00 (Ha) +Band structure energy : -2.8483598199E+00 (Ha) +Exchange correlation energy : -2.4851000046E+00 (Ha) Self and correction energy : -1.9379191662E+01 (Ha) -Entropy*kb*T : -1.1636146754E-06 (Ha) -Fermi level : -1.2605417268E-02 (Ha) -Average force : 1.2730137615E-03 (Ha/Bohr) -Maximum force : 2.1836781705E-03 (Ha/Bohr) -Time for force calculation : 0.364 (sec) -Relax time : 6.624 (sec) +Entropy*kb*T : -1.1636146755E-06 (Ha) +Fermi level : -1.2605417295E-02 (Ha) +Average force : 1.2730137933E-03 (Ha/Bohr) +Maximum force : 2.1836781920E-03 (Ha/Bohr) +Time for force calculation : 0.330 (sec) +Relax time : 8.445 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471970506E+00 2.397E-04 2.183 -2 -1.2471970347E+00 1.464E-04 2.184 -3 -1.2471970592E+00 3.220E-05 2.142 -4 -1.2471970047E+00 7.606E-06 1.868 -5 -1.2471969632E+00 3.714E-06 1.764 +1 -1.2471970506E+00 2.397E-04 2.823 +2 -1.2471970347E+00 1.464E-04 2.824 +3 -1.2471970592E+00 3.220E-05 2.724 +4 -1.2471970048E+00 7.606E-06 2.523 +5 -1.2471969632E+00 3.714E-06 2.429 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2471969632E+00 (Ha/atom) Total free energy : -6.2359848158E+00 (Ha) -Band structure energy : -2.8482512147E+00 (Ha) -Exchange correlation energy : -2.4849797502E+00 (Ha) +Band structure energy : -2.8482512149E+00 (Ha) +Exchange correlation energy : -2.4849797503E+00 (Ha) Self and correction energy : -1.9379180813E+01 (Ha) -Entropy*kb*T : -1.1646178954E-06 (Ha) -Fermi level : -1.2550073285E-02 (Ha) -Average force : 1.2128991512E-03 (Ha/Bohr) -Maximum force : 2.0533416008E-03 (Ha/Bohr) -Time for force calculation : 0.359 (sec) -Relax time : 11.268 (sec) +Entropy*kb*T : -1.1646178949E-06 (Ha) +Fermi level : -1.2550073314E-02 (Ha) +Average force : 1.2128991855E-03 (Ha/Bohr) +Maximum force : 2.0533416305E-03 (Ha/Bohr) +Time for force calculation : 0.325 (sec) +Relax time : 14.214 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472054623E+00 1.679E-04 2.009 -2 -1.2472058245E+00 1.206E-04 2.010 -3 -1.2472059549E+00 8.461E-05 1.802 -4 -1.2472059537E+00 2.345E-05 1.974 -5 -1.2472059807E+00 7.170E-06 1.763 -6 -1.2472059565E+00 2.016E-06 1.674 +1 -1.2472054623E+00 1.679E-04 2.704 +2 -1.2472058245E+00 1.206E-04 2.705 +3 -1.2472059549E+00 8.461E-05 2.527 +4 -1.2472059537E+00 2.345E-05 2.597 +5 -1.2472059807E+00 7.170E-06 2.522 +6 -1.2472059565E+00 2.016E-06 2.466 Total number of SCF: 6 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472059565E+00 (Ha/atom) -Total free energy : -6.2360297825E+00 (Ha) -Band structure energy : -2.8459600375E+00 (Ha) -Exchange correlation energy : -2.4826548848E+00 (Ha) +Total free energy : -6.2360297826E+00 (Ha) +Band structure energy : -2.8459600374E+00 (Ha) +Exchange correlation energy : -2.4826548846E+00 (Ha) Self and correction energy : -1.9379127822E+01 (Ha) -Entropy*kb*T : -1.1941632146E-06 (Ha) -Fermi level : -1.1767395474E-02 (Ha) -Average force : 1.1899824912E-03 (Ha/Bohr) -Maximum force : 2.3231147206E-03 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 12.518 (sec) +Entropy*kb*T : -1.1941632165E-06 (Ha) +Fermi level : -1.1767395451E-02 (Ha) +Average force : 1.1899825317E-03 (Ha/Bohr) +Maximum force : 2.3231148107E-03 (Ha/Bohr) +Time for force calculation : 0.324 (sec) +Relax time : 16.555 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472060300E+00 2.020E-06 1.631 -2 -1.2472060302E+00 1.635E-06 1.632 -3 -1.2472060279E+00 1.124E-06 1.544 +1 -1.2472060300E+00 2.020E-06 2.428 +2 -1.2472060302E+00 1.635E-06 2.428 +3 -1.2472060279E+00 1.124E-06 2.326 Total number of SCF: 3 ==================================================================== Energy @@ -1408,43 +1408,43 @@ Total number of SCF: 3 Free energy per atom : -1.2472060279E+00 (Ha/atom) Total free energy : -6.2360301393E+00 (Ha) Band structure energy : -2.8459334458E+00 (Ha) -Exchange correlation energy : -2.4826329036E+00 (Ha) +Exchange correlation energy : -2.4826329035E+00 (Ha) Self and correction energy : -1.9379128915E+01 (Ha) -Entropy*kb*T : -1.1944110885E-06 (Ha) -Fermi level : -1.1764082899E-02 (Ha) -Average force : 1.2000473609E-03 (Ha/Bohr) -Maximum force : 2.3459735578E-03 (Ha/Bohr) -Time for force calculation : 0.365 (sec) -Relax time : 6.482 (sec) +Entropy*kb*T : -1.1944110898E-06 (Ha) +Fermi level : -1.1764082891E-02 (Ha) +Average force : 1.2000473493E-03 (Ha/Bohr) +Maximum force : 2.3459735285E-03 (Ha/Bohr) +Time for force calculation : 0.324 (sec) +Relax time : 8.523 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472060315E+00 6.200E-07 1.800 -2 -1.2472060234E+00 4.432E-07 1.802 -3 -1.2472059953E+00 3.358E-07 1.622 +1 -1.2472060315E+00 6.200E-07 2.450 +2 -1.2472060234E+00 4.432E-07 2.451 +3 -1.2472059953E+00 3.358E-07 2.426 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472059953E+00 (Ha/atom) Total free energy : -6.2360299764E+00 (Ha) -Band structure energy : -2.8459333342E+00 (Ha) -Exchange correlation energy : -2.4826310142E+00 (Ha) +Band structure energy : -2.8459333341E+00 (Ha) +Exchange correlation energy : -2.4826310141E+00 (Ha) Self and correction energy : -1.9379128989E+01 (Ha) -Entropy*kb*T : -1.1944276158E-06 (Ha) -Fermi level : -1.1763959283E-02 (Ha) -Average force : 1.2007735368E-03 (Ha/Bohr) -Maximum force : 2.3477289406E-03 (Ha/Bohr) -Time for force calculation : 0.362 (sec) -Relax time : 6.824 (sec) +Entropy*kb*T : -1.1944276175E-06 (Ha) +Fermi level : -1.1763959274E-02 (Ha) +Average force : 1.2007735247E-03 (Ha/Bohr) +Maximum force : 2.3477289105E-03 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 8.632 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472060314E+00 2.471E-07 1.623 -2 -1.2472060472E+00 2.026E-07 1.623 -3 -1.2472059988E+00 5.496E-07 1.632 +1 -1.2472060314E+00 2.471E-07 2.415 +2 -1.2472060472E+00 2.026E-07 2.415 +3 -1.2472059988E+00 5.496E-07 2.296 Total number of SCF: 3 ==================================================================== Energy @@ -1454,19 +1454,19 @@ Total free energy : -6.2360299939E+00 (Ha) Band structure energy : -2.8459336364E+00 (Ha) Exchange correlation energy : -2.4826310525E+00 (Ha) Self and correction energy : -1.9379128981E+01 (Ha) -Entropy*kb*T : -1.1944258177E-06 (Ha) -Fermi level : -1.1763992099E-02 (Ha) -Average force : 1.2006834268E-03 (Ha/Bohr) -Maximum force : 2.3475485149E-03 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.646 (sec) +Entropy*kb*T : -1.1944258179E-06 (Ha) +Fermi level : -1.1763992091E-02 (Ha) +Average force : 1.2006834156E-03 (Ha/Bohr) +Maximum force : 2.3475484850E-03 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 8.421 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472060314E+00 5.371E-07 1.654 -2 -1.2472060653E+00 4.203E-07 1.655 -3 -1.2472060097E+00 8.577E-07 1.619 +1 -1.2472060314E+00 5.370E-07 2.412 +2 -1.2472060653E+00 4.203E-07 2.412 +3 -1.2472060097E+00 8.577E-07 2.382 Total number of SCF: 3 ==================================================================== Energy @@ -1476,3882 +1476,3882 @@ Total free energy : -6.2360300484E+00 (Ha) Band structure energy : -2.8459335238E+00 (Ha) Exchange correlation energy : -2.4826309425E+00 (Ha) Self and correction energy : -1.9379128983E+01 (Ha) -Entropy*kb*T : -1.1944264186E-06 (Ha) -Fermi level : -1.1763977892E-02 (Ha) -Average force : 1.2007024481E-03 (Ha/Bohr) -Maximum force : 2.3475910056E-03 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 6.665 (sec) +Entropy*kb*T : -1.1944264202E-06 (Ha) +Fermi level : -1.1763977882E-02 (Ha) +Average force : 1.2007024368E-03 (Ha/Bohr) +Maximum force : 2.3475909764E-03 (Ha/Bohr) +Time for force calculation : 0.324 (sec) +Relax time : 8.513 (sec) ===================================================================== Self Consistent Field (SCF#10) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472060326E+00 7.922E-07 1.667 -2 -1.2472059733E+00 6.301E-07 1.668 -3 -1.2472059193E+00 7.472E-07 1.626 +1 -1.2472060326E+00 7.931E-07 2.474 +2 -1.2472059733E+00 6.309E-07 2.475 +3 -1.2472059192E+00 7.485E-07 2.406 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472059193E+00 (Ha/atom) -Total free energy : -6.2360295966E+00 (Ha) -Band structure energy : -2.8459325190E+00 (Ha) -Exchange correlation energy : -2.4826300248E+00 (Ha) +Free energy per atom : -1.2472059192E+00 (Ha/atom) +Total free energy : -6.2360295962E+00 (Ha) +Band structure energy : -2.8459325184E+00 (Ha) +Exchange correlation energy : -2.4826300241E+00 (Ha) Self and correction energy : -1.9379129044E+01 (Ha) -Entropy*kb*T : -1.1944397142E-06 (Ha) -Fermi level : -1.1763846103E-02 (Ha) -Average force : 1.2012983935E-03 (Ha/Bohr) -Maximum force : 2.3490353021E-03 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 8.375 (sec) +Entropy*kb*T : -1.1944397241E-06 (Ha) +Fermi level : -1.1763846009E-02 (Ha) +Average force : 1.2012987904E-03 (Ha/Bohr) +Maximum force : 2.3490362611E-03 (Ha/Bohr) +Time for force calculation : 0.331 (sec) +Relax time : 8.644 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472070839E+00 2.968E-04 2.201 -2 -1.2472069757E+00 1.958E-04 2.201 -3 -1.2472070479E+00 4.179E-05 2.180 -4 -1.2472070953E+00 6.439E-06 1.972 -5 -1.2472071479E+00 3.716E-06 1.693 +1 -1.2472070839E+00 2.968E-04 2.859 +2 -1.2472069757E+00 1.958E-04 2.860 +3 -1.2472070479E+00 4.179E-05 2.783 +4 -1.2472070953E+00 6.439E-06 2.606 +5 -1.2472071479E+00 3.716E-06 2.395 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472071479E+00 (Ha/atom) Total free energy : -6.2360357396E+00 (Ha) -Band structure energy : -2.8458388316E+00 (Ha) -Exchange correlation energy : -2.4825382189E+00 (Ha) +Band structure energy : -2.8458388310E+00 (Ha) +Exchange correlation energy : -2.4825382179E+00 (Ha) Self and correction energy : -1.9379145470E+01 (Ha) -Entropy*kb*T : -1.1956947990E-06 (Ha) -Fermi level : -1.1719851338E-02 (Ha) -Average force : 1.0231005992E-03 (Ha/Bohr) -Maximum force : 1.9759594809E-03 (Ha/Bohr) -Time for force calculation : 0.379 (sec) -Relax time : 11.489 (sec) +Entropy*kb*T : -1.1956948094E-06 (Ha) +Fermi level : -1.1719851212E-02 (Ha) +Average force : 1.0231009300E-03 (Ha/Bohr) +Maximum force : 1.9759602781E-03 (Ha/Bohr) +Time for force calculation : 0.327 (sec) +Relax time : 14.446 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472103285E+00 2.764E-04 2.114 -2 -1.2472108322E+00 1.929E-04 2.115 -3 -1.2472110717E+00 3.782E-05 2.025 -4 -1.2472111125E+00 6.736E-06 1.769 -5 -1.2472111289E+00 2.320E-06 1.756 +1 -1.2472103285E+00 2.764E-04 2.760 +2 -1.2472108322E+00 1.929E-04 2.760 +3 -1.2472110718E+00 3.782E-05 2.676 +4 -1.2472111125E+00 6.736E-06 2.490 +5 -1.2472111289E+00 2.320E-06 2.484 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472111289E+00 (Ha/atom) Total free energy : -6.2360556443E+00 (Ha) -Band structure energy : -2.8453351713E+00 (Ha) -Exchange correlation energy : -2.4820237503E+00 (Ha) +Band structure energy : -2.8453351705E+00 (Ha) +Exchange correlation energy : -2.4820237492E+00 (Ha) Self and correction energy : -1.9379275742E+01 (Ha) -Entropy*kb*T : -1.2030835017E-06 (Ha) -Fermi level : -1.1540587937E-02 (Ha) -Average force : 4.6041885981E-04 (Ha/Bohr) -Maximum force : 6.2246392732E-04 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 11.114 (sec) +Entropy*kb*T : -1.2030835138E-06 (Ha) +Fermi level : -1.1540587765E-02 (Ha) +Average force : 4.6041914867E-04 (Ha/Bohr) +Maximum force : 6.2246406578E-04 (Ha/Bohr) +Time for force calculation : 0.335 (sec) +Relax time : 14.213 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472111471E+00 1.460E-06 1.754 -2 -1.2472111318E+00 9.946E-07 1.755 -3 -1.2472111015E+00 2.937E-07 1.669 +1 -1.2472111471E+00 1.460E-06 2.445 +2 -1.2472111318E+00 9.947E-07 2.445 +3 -1.2472111016E+00 2.937E-07 2.384 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472111015E+00 (Ha/atom) -Total free energy : -6.2360555077E+00 (Ha) -Band structure energy : -2.8453422698E+00 (Ha) -Exchange correlation energy : -2.4820265702E+00 (Ha) +Free energy per atom : -1.2472111016E+00 (Ha/atom) +Total free energy : -6.2360555078E+00 (Ha) +Band structure energy : -2.8453422689E+00 (Ha) +Exchange correlation energy : -2.4820265694E+00 (Ha) Self and correction energy : -1.9379274665E+01 (Ha) -Entropy*kb*T : -1.2030443646E-06 (Ha) -Fermi level : -1.1541751774E-02 (Ha) -Average force : 4.5819815743E-04 (Ha/Bohr) -Maximum force : 6.1772790954E-04 (Ha/Bohr) -Time for force calculation : 0.379 (sec) -Relax time : 6.955 (sec) +Entropy*kb*T : -1.2030443753E-06 (Ha) +Fermi level : -1.1541751613E-02 (Ha) +Average force : 4.5819829740E-04 (Ha/Bohr) +Maximum force : 6.1772764666E-04 (Ha/Bohr) +Time for force calculation : 0.332 (sec) +Relax time : 8.661 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472111513E+00 4.526E-07 1.679 -2 -1.2472111660E+00 3.261E-07 1.680 -3 -1.2472111915E+00 5.786E-08 1.625 +1 -1.2472111513E+00 4.526E-07 2.396 +2 -1.2472111660E+00 3.261E-07 2.396 +3 -1.2472111915E+00 5.786E-08 2.363 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472111915E+00 (Ha/atom) Total free energy : -6.2360559576E+00 (Ha) -Band structure energy : -2.8453404152E+00 (Ha) -Exchange correlation energy : -2.4820255722E+00 (Ha) +Band structure energy : -2.8453404143E+00 (Ha) +Exchange correlation energy : -2.4820255714E+00 (Ha) Self and correction energy : -1.9379274968E+01 (Ha) -Entropy*kb*T : -1.2030553834E-06 (Ha) -Fermi level : -1.1541456969E-02 (Ha) -Average force : 4.5880992823E-04 (Ha/Bohr) -Maximum force : 6.1922862685E-04 (Ha/Bohr) -Time for force calculation : 0.382 (sec) -Relax time : 6.774 (sec) +Entropy*kb*T : -1.2030553945E-06 (Ha) +Fermi level : -1.1541456811E-02 (Ha) +Average force : 4.5881007086E-04 (Ha/Bohr) +Maximum force : 6.1922837160E-04 (Ha/Bohr) +Time for force calculation : 0.331 (sec) +Relax time : 8.526 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472111530E+00 3.490E-07 1.664 -2 -1.2472111324E+00 2.784E-07 1.665 -3 -1.2472110878E+00 3.303E-07 1.647 +1 -1.2472111530E+00 3.489E-07 2.397 +2 -1.2472111324E+00 2.784E-07 2.397 +3 -1.2472110878E+00 3.303E-07 2.360 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472110878E+00 (Ha/atom) Total free energy : -6.2360554389E+00 (Ha) -Band structure energy : -2.8453408485E+00 (Ha) -Exchange correlation energy : -2.4820253193E+00 (Ha) -Self and correction energy : -1.9379275084E+01 (Ha) -Entropy*kb*T : -1.2030594330E-06 (Ha) -Fermi level : -1.1541440116E-02 (Ha) -Average force : 4.5907868314E-04 (Ha/Bohr) -Maximum force : 6.1993899467E-04 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.765 (sec) +Band structure energy : -2.8453408477E+00 (Ha) +Exchange correlation energy : -2.4820253185E+00 (Ha) +Self and correction energy : -1.9379275085E+01 (Ha) +Entropy*kb*T : -1.2030594417E-06 (Ha) +Fermi level : -1.1541439967E-02 (Ha) +Average force : 4.5907879378E-04 (Ha/Bohr) +Maximum force : 6.1993866598E-04 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 8.496 (sec) ===================================================================== Self Consistent Field (SCF#11) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472111529E+00 1.172E-07 1.658 -2 -1.2472111589E+00 9.215E-08 1.658 -3 -1.2472111721E+00 2.248E-08 1.557 +1 -1.2472111529E+00 1.172E-07 2.393 +2 -1.2472111589E+00 9.215E-08 2.394 +3 -1.2472111721E+00 2.248E-08 2.316 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472111721E+00 (Ha/atom) -Total free energy : -6.2360558604E+00 (Ha) -Band structure energy : -2.8453402665E+00 (Ha) -Exchange correlation energy : -2.4820251970E+00 (Ha) +Total free energy : -6.2360558605E+00 (Ha) +Band structure energy : -2.8453402657E+00 (Ha) +Exchange correlation energy : -2.4820251962E+00 (Ha) Self and correction energy : -1.9379275079E+01 (Ha) -Entropy*kb*T : -1.2030592355E-06 (Ha) -Fermi level : -1.1541405716E-02 (Ha) -Average force : 4.5902124207E-04 (Ha/Bohr) -Maximum force : 6.1971903532E-04 (Ha/Bohr) -Time for force calculation : 0.385 (sec) -Relax time : 6.715 (sec) +Entropy*kb*T : -1.2030592455E-06 (Ha) +Fermi level : -1.1541405567E-02 (Ha) +Average force : 4.5902136409E-04 (Ha/Bohr) +Maximum force : 6.1971872488E-04 (Ha/Bohr) +Time for force calculation : 0.329 (sec) +Relax time : 8.420 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472116242E+00 8.175E-05 2.170 -2 -1.2472115144E+00 5.125E-05 2.171 -3 -1.2472115035E+00 1.353E-05 2.082 -4 -1.2472115803E+00 3.053E-06 1.806 +1 -1.2472116242E+00 8.175E-05 2.729 +2 -1.2472115144E+00 5.125E-05 2.730 +3 -1.2472115035E+00 1.353E-05 2.642 +4 -1.2472115803E+00 3.052E-06 2.449 Total number of SCF: 4 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472115803E+00 (Ha/atom) Total free energy : -6.2360579013E+00 (Ha) -Band structure energy : -2.8454056104E+00 (Ha) -Exchange correlation energy : -2.4820962141E+00 (Ha) +Band structure energy : -2.8454056098E+00 (Ha) +Exchange correlation energy : -2.4820962134E+00 (Ha) Self and correction energy : -1.9379305711E+01 (Ha) -Entropy*kb*T : -1.2032140101E-06 (Ha) -Fermi level : -1.1527341767E-02 (Ha) -Average force : 4.2791413474E-04 (Ha/Bohr) -Maximum force : 5.9646836040E-04 (Ha/Bohr) -Time for force calculation : 0.496 (sec) -Relax time : 9.700 (sec) +Entropy*kb*T : -1.2032140171E-06 (Ha) +Fermi level : -1.1527341623E-02 (Ha) +Average force : 4.2791419584E-04 (Ha/Bohr) +Maximum force : 5.9646800630E-04 (Ha/Bohr) +Time for force calculation : 0.325 (sec) +Relax time : 11.571 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472169421E+00 4.027E-04 2.042 -2 -1.2472170701E+00 2.809E-04 2.043 -3 -1.2472173020E+00 2.832E-05 2.156 -4 -1.2472173109E+00 5.314E-06 1.794 -5 -1.2472173246E+00 1.450E-06 1.764 +1 -1.2472169421E+00 4.027E-04 2.677 +2 -1.2472170701E+00 2.809E-04 2.678 +3 -1.2472173020E+00 2.832E-05 2.717 +4 -1.2472173109E+00 5.314E-06 2.473 +5 -1.2472173246E+00 1.450E-06 2.451 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472173246E+00 (Ha/atom) -Total free energy : -6.2360866231E+00 (Ha) -Band structure energy : -2.8463536706E+00 (Ha) -Exchange correlation energy : -2.4830266082E+00 (Ha) +Total free energy : -6.2360866230E+00 (Ha) +Band structure energy : -2.8463536705E+00 (Ha) +Exchange correlation energy : -2.4830266081E+00 (Ha) Self and correction energy : -1.9379724599E+01 (Ha) -Entropy*kb*T : -1.2034328154E-06 (Ha) -Fermi level : -1.1366080372E-02 (Ha) -Average force : 4.0677996944E-04 (Ha/Bohr) -Maximum force : 6.5329662039E-04 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 11.228 (sec) +Entropy*kb*T : -1.2034328194E-06 (Ha) +Fermi level : -1.1366080386E-02 (Ha) +Average force : 4.0677963347E-04 (Ha/Bohr) +Maximum force : 6.5329559007E-04 (Ha/Bohr) +Time for force calculation : 0.327 (sec) +Relax time : 14.057 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472174606E+00 2.908E-05 1.809 -2 -1.2472174963E+00 2.038E-05 1.810 -3 -1.2472174439E+00 8.272E-07 1.762 +1 -1.2472174606E+00 2.908E-05 2.461 +2 -1.2472174963E+00 2.038E-05 2.462 +3 -1.2472174439E+00 8.272E-07 2.410 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472174439E+00 (Ha/atom) Total free energy : -6.2360872196E+00 (Ha) -Band structure energy : -2.8463713709E+00 (Ha) -Exchange correlation energy : -2.4830417182E+00 (Ha) +Band structure energy : -2.8463713707E+00 (Ha) +Exchange correlation energy : -2.4830417180E+00 (Ha) Self and correction energy : -1.9379731832E+01 (Ha) -Entropy*kb*T : -1.2034172662E-06 (Ha) -Fermi level : -1.1363786986E-02 (Ha) -Average force : 4.1149837349E-04 (Ha/Bohr) -Maximum force : 6.6693455473E-04 (Ha/Bohr) -Time for force calculation : 0.378 (sec) -Relax time : 7.106 (sec) +Entropy*kb*T : -1.2034172682E-06 (Ha) +Fermi level : -1.1363787005E-02 (Ha) +Average force : 4.1149801786E-04 (Ha/Bohr) +Maximum force : 6.6693346889E-04 (Ha/Bohr) +Time for force calculation : 0.315 (sec) +Relax time : 8.568 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472174723E+00 2.902E-05 1.801 -2 -1.2472175096E+00 2.034E-05 1.801 -3 -1.2472174572E+00 9.618E-07 1.784 +1 -1.2472174723E+00 2.902E-05 2.381 +2 -1.2472175096E+00 2.034E-05 2.382 +3 -1.2472174572E+00 9.618E-07 2.366 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472174572E+00 (Ha/atom) Total free energy : -6.2360872858E+00 (Ha) -Band structure energy : -2.8463735645E+00 (Ha) -Exchange correlation energy : -2.4830439472E+00 (Ha) -Self and correction energy : -1.9379732871E+01 (Ha) -Entropy*kb*T : -1.2034144453E-06 (Ha) -Fermi level : -1.1363425146E-02 (Ha) -Average force : 4.1215638125E-04 (Ha/Bohr) -Maximum force : 6.6895674321E-04 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 7.067 (sec) +Band structure energy : -2.8463735643E+00 (Ha) +Exchange correlation energy : -2.4830439470E+00 (Ha) +Self and correction energy : -1.9379732870E+01 (Ha) +Entropy*kb*T : -1.2034144473E-06 (Ha) +Fermi level : -1.1363425166E-02 (Ha) +Average force : 4.1215602345E-04 (Ha/Bohr) +Maximum force : 6.6895564359E-04 (Ha/Bohr) +Time for force calculation : 0.315 (sec) +Relax time : 8.351 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472174860E+00 9.829E-07 1.720 -2 -1.2472175495E+00 7.083E-07 1.721 -3 -1.2472174742E+00 9.464E-07 1.662 +1 -1.2472174860E+00 9.829E-07 2.353 +2 -1.2472175495E+00 7.083E-07 2.354 +3 -1.2472174742E+00 9.464E-07 2.279 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472174742E+00 (Ha/atom) Total free energy : -6.2360873710E+00 (Ha) -Band structure energy : -2.8463733091E+00 (Ha) -Exchange correlation energy : -2.4830439349E+00 (Ha) +Band structure energy : -2.8463733089E+00 (Ha) +Exchange correlation energy : -2.4830439347E+00 (Ha) Self and correction energy : -1.9379732795E+01 (Ha) -Entropy*kb*T : -1.2034147694E-06 (Ha) -Fermi level : -1.1363487082E-02 (Ha) -Average force : 4.1212934596E-04 (Ha/Bohr) -Maximum force : 6.6878512007E-04 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 6.847 (sec) +Entropy*kb*T : -1.2034147725E-06 (Ha) +Fermi level : -1.1363487100E-02 (Ha) +Average force : 4.1212899078E-04 (Ha/Bohr) +Maximum force : 6.6878402776E-04 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 8.202 (sec) ===================================================================== Self Consistent Field (SCF#12) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472174864E+00 1.259E-06 1.616 -2 -1.2472175315E+00 9.141E-07 1.616 -3 -1.2472174737E+00 8.378E-07 1.674 +1 -1.2472174864E+00 1.259E-06 2.320 +2 -1.2472175315E+00 9.141E-07 2.320 +3 -1.2472174737E+00 8.378E-07 2.306 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472174737E+00 (Ha/atom) Total free energy : -6.2360873686E+00 (Ha) -Band structure energy : -2.8463734761E+00 (Ha) -Exchange correlation energy : -2.4830441168E+00 (Ha) +Band structure energy : -2.8463734760E+00 (Ha) +Exchange correlation energy : -2.4830441167E+00 (Ha) Self and correction energy : -1.9379732830E+01 (Ha) -Entropy*kb*T : -1.2034146640E-06 (Ha) -Fermi level : -1.1363492159E-02 (Ha) -Average force : 4.1215399553E-04 (Ha/Bohr) -Maximum force : 6.6883337380E-04 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 6.706 (sec) +Entropy*kb*T : -1.2034146652E-06 (Ha) +Fermi level : -1.1363492180E-02 (Ha) +Average force : 4.1215363878E-04 (Ha/Bohr) +Maximum force : 6.6883228052E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.219 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472180745E+00 1.183E-04 2.175 -2 -1.2472180539E+00 7.544E-05 2.175 -3 -1.2472180745E+00 1.745E-05 2.084 -4 -1.2472180314E+00 3.363E-06 1.866 +1 -1.2472180745E+00 1.183E-04 2.684 +2 -1.2472180539E+00 7.544E-05 2.685 +3 -1.2472180745E+00 1.745E-05 2.627 +4 -1.2472180314E+00 3.363E-06 2.485 Total number of SCF: 4 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472180314E+00 (Ha/atom) Total free energy : -6.2360901572E+00 (Ha) -Band structure energy : -2.8464323053E+00 (Ha) -Exchange correlation energy : -2.4830949957E+00 (Ha) -Self and correction energy : -1.9379775351E+01 (Ha) -Entropy*kb*T : -1.2032004415E-06 (Ha) -Fermi level : -1.1356897167E-02 (Ha) -Average force : 3.7465261578E-04 (Ha/Bohr) -Maximum force : 5.7741135918E-04 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 9.514 (sec) +Band structure energy : -2.8464323050E+00 (Ha) +Exchange correlation energy : -2.4830949955E+00 (Ha) +Self and correction energy : -1.9379775350E+01 (Ha) +Entropy*kb*T : -1.2032004451E-06 (Ha) +Fermi level : -1.1356897185E-02 (Ha) +Average force : 3.7465226641E-04 (Ha/Bohr) +Maximum force : 5.7741033974E-04 (Ha/Bohr) +Time for force calculation : 0.317 (sec) +Relax time : 11.436 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472231227E+00 9.724E-05 1.801 -2 -1.2472232160E+00 6.673E-05 1.801 -3 -1.2472232814E+00 2.551E-05 1.788 -4 -1.2472233005E+00 3.393E-06 1.683 +1 -1.2472231226E+00 9.724E-05 2.508 +2 -1.2472232160E+00 6.673E-05 2.508 +3 -1.2472232814E+00 2.551E-05 2.476 +4 -1.2472233004E+00 3.393E-06 2.401 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472233005E+00 (Ha/atom) -Total free energy : -6.2361165023E+00 (Ha) -Band structure energy : -2.8469386520E+00 (Ha) -Exchange correlation energy : -2.4835953941E+00 (Ha) -Self and correction energy : -1.9380185325E+01 (Ha) -Entropy*kb*T : -1.2006875088E-06 (Ha) -Fermi level : -1.1298889909E-02 (Ha) -Average force : 3.9786494745E-04 (Ha/Bohr) -Maximum force : 5.3457140837E-04 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 8.648 (sec) +Free energy per atom : -1.2472233004E+00 (Ha/atom) +Total free energy : -6.2361165022E+00 (Ha) +Band structure energy : -2.8469386514E+00 (Ha) +Exchange correlation energy : -2.4835953937E+00 (Ha) +Self and correction energy : -1.9380185324E+01 (Ha) +Entropy*kb*T : -1.2006875175E-06 (Ha) +Fermi level : -1.1298889966E-02 (Ha) +Average force : 3.9786453376E-04 (Ha/Bohr) +Maximum force : 5.3457050312E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 10.939 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472233038E+00 1.788E-06 1.662 -2 -1.2472232834E+00 8.705E-07 1.662 -3 -1.2472232799E+00 1.571E-07 1.557 +1 -1.2472233038E+00 1.787E-06 2.370 +2 -1.2472232834E+00 8.705E-07 2.371 +3 -1.2472232799E+00 1.571E-07 2.269 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472232799E+00 (Ha/atom) Total free energy : -6.2361163996E+00 (Ha) -Band structure energy : -2.8469347319E+00 (Ha) -Exchange correlation energy : -2.4835950418E+00 (Ha) -Self and correction energy : -1.9380184175E+01 (Ha) -Entropy*kb*T : -1.2006962947E-06 (Ha) -Fermi level : -1.1298888532E-02 (Ha) -Average force : 3.9613527323E-04 (Ha/Bohr) -Maximum force : 5.3151838371E-04 (Ha/Bohr) -Time for force calculation : 0.353 (sec) -Relax time : 6.525 (sec) +Band structure energy : -2.8469347323E+00 (Ha) +Exchange correlation energy : -2.4835950421E+00 (Ha) +Self and correction energy : -1.9380184174E+01 (Ha) +Entropy*kb*T : -1.2006962985E-06 (Ha) +Fermi level : -1.1298888545E-02 (Ha) +Average force : 3.9613543707E-04 (Ha/Bohr) +Maximum force : 5.3151831802E-04 (Ha/Bohr) +Time for force calculation : 0.315 (sec) +Relax time : 8.218 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472233141E+00 3.602E-07 1.647 -2 -1.2472233143E+00 2.656E-07 1.648 -3 -1.2472232738E+00 2.377E-07 1.605 +1 -1.2472233141E+00 3.601E-07 2.329 +2 -1.2472233143E+00 2.656E-07 2.330 +3 -1.2472232738E+00 2.377E-07 2.276 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472232738E+00 (Ha/atom) -Total free energy : -6.2361163689E+00 (Ha) -Band structure energy : -2.8469369696E+00 (Ha) -Exchange correlation energy : -2.4835960824E+00 (Ha) -Self and correction energy : -1.9380185058E+01 (Ha) -Entropy*kb*T : -1.2006895764E-06 (Ha) -Fermi level : -1.1298902126E-02 (Ha) -Average force : 3.9694738853E-04 (Ha/Bohr) -Maximum force : 5.3266759682E-04 (Ha/Bohr) -Time for force calculation : 0.365 (sec) -Relax time : 6.615 (sec) +Total free energy : -6.2361163688E+00 (Ha) +Band structure energy : -2.8469369694E+00 (Ha) +Exchange correlation energy : -2.4835960823E+00 (Ha) +Self and correction energy : -1.9380185057E+01 (Ha) +Entropy*kb*T : -1.2006895843E-06 (Ha) +Fermi level : -1.1298902166E-02 (Ha) +Average force : 3.9694723625E-04 (Ha/Bohr) +Maximum force : 5.3266706141E-04 (Ha/Bohr) +Time for force calculation : 0.316 (sec) +Relax time : 8.205 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472233459E+00 3.073E-06 1.734 -2 -1.2472233548E+00 1.693E-06 1.735 -3 -1.2472232917E+00 7.291E-07 1.742 +1 -1.2472233459E+00 3.075E-06 2.381 +2 -1.2472233548E+00 1.694E-06 2.382 +3 -1.2472232917E+00 7.296E-07 2.364 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472232917E+00 (Ha/atom) -Total free energy : -6.2361164586E+00 (Ha) -Band structure energy : -2.8469401522E+00 (Ha) -Exchange correlation energy : -2.4835993119E+00 (Ha) -Self and correction energy : -1.9380187792E+01 (Ha) -Entropy*kb*T : -1.2006681924E-06 (Ha) -Fermi level : -1.1298527545E-02 (Ha) -Average force : 3.9946735931E-04 (Ha/Bohr) -Maximum force : 5.3649185675E-04 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 6.863 (sec) +Total free energy : -6.2361164585E+00 (Ha) +Band structure energy : -2.8469401525E+00 (Ha) +Exchange correlation energy : -2.4835993120E+00 (Ha) +Self and correction energy : -1.9380187791E+01 (Ha) +Entropy*kb*T : -1.2006681969E-06 (Ha) +Fermi level : -1.1298527547E-02 (Ha) +Average force : 3.9946750819E-04 (Ha/Bohr) +Maximum force : 5.3649184843E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.316 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472233473E+00 7.216E-07 1.664 -2 -1.2472233926E+00 5.496E-07 1.665 -3 -1.2472233378E+00 9.219E-07 1.632 +1 -1.2472233473E+00 7.220E-07 2.323 +2 -1.2472233926E+00 5.499E-07 2.324 +3 -1.2472233378E+00 9.224E-07 2.268 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472233378E+00 (Ha/atom) -Total free energy : -6.2361166888E+00 (Ha) +Total free energy : -6.2361166889E+00 (Ha) Band structure energy : -2.8469403544E+00 (Ha) -Exchange correlation energy : -2.4835993418E+00 (Ha) +Exchange correlation energy : -2.4835993419E+00 (Ha) Self and correction energy : -1.9380187906E+01 (Ha) -Entropy*kb*T : -1.2006672539E-06 (Ha) -Fermi level : -1.1298553084E-02 (Ha) -Average force : 3.9963928231E-04 (Ha/Bohr) -Maximum force : 5.3669890952E-04 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 6.686 (sec) +Entropy*kb*T : -1.2006672581E-06 (Ha) +Fermi level : -1.1298553079E-02 (Ha) +Average force : 3.9963942749E-04 (Ha/Bohr) +Maximum force : 5.3669888501E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.151 (sec) ===================================================================== Self Consistent Field (SCF#13) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472233468E+00 7.532E-07 1.673 -2 -1.2472233915E+00 5.714E-07 1.673 -3 -1.2472233296E+00 9.739E-07 1.634 +1 -1.2472233468E+00 7.534E-07 2.333 +2 -1.2472233915E+00 5.715E-07 2.333 +3 -1.2472233296E+00 9.742E-07 2.291 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472233296E+00 (Ha/atom) Total free energy : -6.2361166482E+00 (Ha) -Band structure energy : -2.8469403988E+00 (Ha) -Exchange correlation energy : -2.4835993499E+00 (Ha) -Self and correction energy : -1.9380187869E+01 (Ha) -Entropy*kb*T : -1.2006675656E-06 (Ha) -Fermi level : -1.1298567119E-02 (Ha) -Average force : 3.9960727237E-04 (Ha/Bohr) -Maximum force : 5.3661164500E-04 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.719 (sec) +Band structure energy : -2.8469403989E+00 (Ha) +Exchange correlation energy : -2.4835993501E+00 (Ha) +Self and correction energy : -1.9380187868E+01 (Ha) +Entropy*kb*T : -1.2006675685E-06 (Ha) +Fermi level : -1.1298567128E-02 (Ha) +Average force : 3.9960737442E-04 (Ha/Bohr) +Maximum force : 5.3661151859E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.197 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472238539E+00 1.021E-04 2.085 -2 -1.2472238408E+00 5.705E-05 2.086 -3 -1.2472238430E+00 1.669E-05 1.966 -4 -1.2472238070E+00 1.680E-06 1.843 +1 -1.2472238538E+00 1.021E-04 2.611 +2 -1.2472238407E+00 5.706E-05 2.611 +3 -1.2472238429E+00 1.669E-05 2.528 +4 -1.2472238070E+00 1.680E-06 2.430 Total number of SCF: 4 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2472238070E+00 (Ha/atom) -Total free energy : -6.2361190352E+00 (Ha) -Band structure energy : -2.8469288802E+00 (Ha) -Exchange correlation energy : -2.4835831940E+00 (Ha) +Total free energy : -6.2361190351E+00 (Ha) +Band structure energy : -2.8469288778E+00 (Ha) +Exchange correlation energy : -2.4835831957E+00 (Ha) Self and correction energy : -1.9380225519E+01 (Ha) -Entropy*kb*T : -1.2003788190E-06 (Ha) -Fermi level : -1.1300521898E-02 (Ha) -Average force : 3.9618399719E-04 (Ha/Bohr) -Maximum force : 5.2632016543E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 9.293 (sec) +Entropy*kb*T : -1.2003788234E-06 (Ha) +Fermi level : -1.1300521735E-02 (Ha) +Average force : 3.9618369511E-04 (Ha/Bohr) +Maximum force : 5.2631953028E-04 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 11.129 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472071980E+00 1.128E-02 2.561 -2 -1.2472373044E+00 7.608E-03 2.561 -3 -1.2472646959E+00 2.015E-03 2.479 -4 -1.2472658072E+00 3.300E-04 2.324 -5 -1.2472658178E+00 1.338E-04 2.013 -6 -1.2472658623E+00 2.365E-05 2.031 -7 -1.2472658269E+00 5.057E-06 1.872 -8 -1.2472658686E+00 2.407E-06 1.714 +1 -1.2472071975E+00 1.128E-02 2.921 +2 -1.2472373039E+00 7.608E-03 2.922 +3 -1.2472646953E+00 2.016E-03 2.878 +4 -1.2472658066E+00 3.300E-04 2.749 +5 -1.2472658173E+00 1.338E-04 2.517 +6 -1.2472658617E+00 2.365E-05 2.536 +7 -1.2472658264E+00 5.057E-06 2.440 +8 -1.2472658680E+00 2.407E-06 2.358 Total number of SCF: 8 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472658686E+00 (Ha/atom) -Total free energy : -6.2363293428E+00 (Ha) -Band structure energy : -2.8457278277E+00 (Ha) -Exchange correlation energy : -2.4821685956E+00 (Ha) -Self and correction energy : -1.9383892432E+01 (Ha) -Entropy*kb*T : -1.1832719505E-06 (Ha) -Fermi level : -1.1537700618E-02 (Ha) -Average force : 1.3303109537E-03 (Ha/Bohr) -Maximum force : 2.2359160849E-03 (Ha/Bohr) -Time for force calculation : 0.380 (sec) -Relax time : 18.407 (sec) +Free energy per atom : -1.2472658680E+00 (Ha/atom) +Total free energy : -6.2363293401E+00 (Ha) +Band structure energy : -2.8457278515E+00 (Ha) +Exchange correlation energy : -2.4821686227E+00 (Ha) +Self and correction energy : -1.9383892373E+01 (Ha) +Entropy*kb*T : -1.1832722062E-06 (Ha) +Fermi level : -1.1537694640E-02 (Ha) +Average force : 1.3302848226E-03 (Ha/Bohr) +Maximum force : 2.2358723787E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 22.022 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472565050E+00 2.030E-03 2.540 -2 -1.2472573979E+00 1.366E-03 2.541 -3 -1.2472583733E+00 3.605E-04 2.336 -4 -1.2472584590E+00 5.801E-05 2.246 -5 -1.2472584425E+00 2.034E-05 1.892 -6 -1.2472584302E+00 3.944E-06 1.900 +1 -1.2472565057E+00 2.030E-03 2.884 +2 -1.2472573984E+00 1.366E-03 2.885 +3 -1.2472583736E+00 3.605E-04 2.790 +4 -1.2472584593E+00 5.800E-05 2.721 +5 -1.2472584428E+00 2.034E-05 2.436 +6 -1.2472584305E+00 3.944E-06 2.478 Total number of SCF: 6 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472584302E+00 (Ha/atom) -Total free energy : -6.2362921509E+00 (Ha) -Band structure energy : -2.8459551115E+00 (Ha) -Exchange correlation energy : -2.4824336152E+00 (Ha) -Self and correction energy : -1.9383159601E+01 (Ha) -Entropy*kb*T : -1.1856573503E-06 (Ha) -Fermi level : -1.1480730769E-02 (Ha) -Average force : 1.0823655723E-03 (Ha/Bohr) -Maximum force : 1.8304809610E-03 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 14.397 (sec) +Free energy per atom : -1.2472584305E+00 (Ha/atom) +Total free energy : -6.2362921524E+00 (Ha) +Band structure energy : -2.8459551081E+00 (Ha) +Exchange correlation energy : -2.4824336101E+00 (Ha) +Self and correction energy : -1.9383159628E+01 (Ha) +Entropy*kb*T : -1.1856572931E-06 (Ha) +Fermi level : -1.1480732024E-02 (Ha) +Average force : 1.0823700006E-03 (Ha/Bohr) +Maximum force : 1.8304872855E-03 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 16.911 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472588040E+00 9.123E-05 2.131 -2 -1.2472587931E+00 6.133E-05 2.132 -3 -1.2472588197E+00 1.624E-05 2.009 -4 -1.2472587794E+00 2.590E-06 1.870 +1 -1.2472588043E+00 9.122E-05 2.603 +2 -1.2472587934E+00 6.132E-05 2.604 +3 -1.2472588200E+00 1.624E-05 2.562 +4 -1.2472587797E+00 2.589E-06 2.426 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472587794E+00 (Ha/atom) -Total free energy : -6.2362938972E+00 (Ha) -Band structure energy : -2.8459459302E+00 (Ha) -Exchange correlation energy : -2.4824209880E+00 (Ha) -Self and correction energy : -1.9383192966E+01 (Ha) -Entropy*kb*T : -1.1855578937E-06 (Ha) -Fermi level : -1.1483361074E-02 (Ha) -Average force : 1.0930094224E-03 (Ha/Bohr) -Maximum force : 1.8464248549E-03 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 9.460 (sec) +Free energy per atom : -1.2472587797E+00 (Ha/atom) +Total free energy : -6.2362938985E+00 (Ha) +Band structure energy : -2.8459459277E+00 (Ha) +Exchange correlation energy : -2.4824209842E+00 (Ha) +Self and correction energy : -1.9383192990E+01 (Ha) +Entropy*kb*T : -1.1855578461E-06 (Ha) +Fermi level : -1.1483362069E-02 (Ha) +Average force : 1.0930127807E-03 (Ha/Bohr) +Maximum force : 1.8464295690E-03 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 11.150 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472589914E+00 2.842E-05 1.751 -2 -1.2472589214E+00 1.990E-05 1.752 -3 -1.2472589224E+00 6.457E-07 1.776 +1 -1.2472589917E+00 2.842E-05 2.399 +2 -1.2472589216E+00 1.990E-05 2.399 +3 -1.2472589227E+00 6.457E-07 2.387 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472589224E+00 (Ha/atom) -Total free energy : -6.2362946121E+00 (Ha) -Band structure energy : -2.8459407403E+00 (Ha) -Exchange correlation energy : -2.4824149952E+00 (Ha) -Self and correction energy : -1.9383211352E+01 (Ha) -Entropy*kb*T : -1.1855148485E-06 (Ha) -Fermi level : -1.1484820934E-02 (Ha) -Average force : 1.0993899721E-03 (Ha/Bohr) -Maximum force : 1.8570195024E-03 (Ha/Bohr) -Time for force calculation : 0.384 (sec) -Relax time : 7.001 (sec) +Free energy per atom : -1.2472589227E+00 (Ha/atom) +Total free energy : -6.2362946134E+00 (Ha) +Band structure energy : -2.8459407383E+00 (Ha) +Exchange correlation energy : -2.4824149919E+00 (Ha) +Self and correction energy : -1.9383211374E+01 (Ha) +Entropy*kb*T : -1.1855148042E-06 (Ha) +Fermi level : -1.1484821807E-02 (Ha) +Average force : 1.0993927500E-03 (Ha/Bohr) +Maximum force : 1.8570232407E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.359 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472588919E+00 1.245E-05 1.787 -2 -1.2472588806E+00 8.744E-06 1.788 -3 -1.2472588968E+00 1.448E-07 1.675 +1 -1.2472588921E+00 1.245E-05 2.368 +2 -1.2472588808E+00 8.744E-06 2.369 +3 -1.2472588970E+00 1.448E-07 2.280 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472588968E+00 (Ha/atom) -Total free energy : -6.2362944838E+00 (Ha) -Band structure energy : -2.8459420407E+00 (Ha) -Exchange correlation energy : -2.4824178635E+00 (Ha) -Self and correction energy : -1.9383202247E+01 (Ha) -Entropy*kb*T : -1.1855306792E-06 (Ha) -Fermi level : -1.1483961118E-02 (Ha) -Average force : 1.0961445862E-03 (Ha/Bohr) -Maximum force : 1.8516671423E-03 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 6.976 (sec) +Free energy per atom : -1.2472588970E+00 (Ha/atom) +Total free energy : -6.2362944851E+00 (Ha) +Band structure energy : -2.8459420384E+00 (Ha) +Exchange correlation energy : -2.4824178600E+00 (Ha) +Self and correction energy : -1.9383202270E+01 (Ha) +Entropy*kb*T : -1.1855306325E-06 (Ha) +Fermi level : -1.1483962042E-02 (Ha) +Average force : 1.0961476173E-03 (Ha/Bohr) +Maximum force : 1.8516713090E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.212 (sec) ===================================================================== Self Consistent Field (SCF#14) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472589104E+00 1.182E-06 1.712 -2 -1.2472589128E+00 8.288E-07 1.713 -3 -1.2472589173E+00 1.803E-08 1.619 +1 -1.2472589107E+00 1.182E-06 2.289 +2 -1.2472589130E+00 8.288E-07 2.289 +3 -1.2472589176E+00 1.803E-08 2.225 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472589173E+00 (Ha/atom) -Total free energy : -6.2362945865E+00 (Ha) -Band structure energy : -2.8459425089E+00 (Ha) -Exchange correlation energy : -2.4824176886E+00 (Ha) -Self and correction energy : -1.9383202865E+01 (Ha) -Entropy*kb*T : -1.1855286080E-06 (Ha) -Fermi level : -1.1484093715E-02 (Ha) -Average force : 1.0963197063E-03 (Ha/Bohr) -Maximum force : 1.8519250388E-03 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 6.855 (sec) +Free energy per atom : -1.2472589176E+00 (Ha/atom) +Total free energy : -6.2362945878E+00 (Ha) +Band structure energy : -2.8459425067E+00 (Ha) +Exchange correlation energy : -2.4824176851E+00 (Ha) +Self and correction energy : -1.9383202888E+01 (Ha) +Entropy*kb*T : -1.1855285601E-06 (Ha) +Fermi level : -1.1484094638E-02 (Ha) +Average force : 1.0963227263E-03 (Ha/Bohr) +Maximum force : 1.8519291865E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.098 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472638181E+00 2.369E-04 2.156 -2 -1.2472637283E+00 1.617E-04 2.157 -3 -1.2472637124E+00 2.264E-05 2.186 -4 -1.2472637927E+00 1.020E-05 1.905 -5 -1.2472638373E+00 3.157E-06 1.870 +1 -1.2472638184E+00 2.369E-04 2.624 +2 -1.2472637286E+00 1.617E-04 2.625 +3 -1.2472637126E+00 2.265E-05 2.619 +4 -1.2472637929E+00 1.020E-05 2.434 +5 -1.2472638376E+00 3.157E-06 2.435 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472638373E+00 (Ha/atom) -Total free energy : -6.2363191866E+00 (Ha) -Band structure energy : -2.8458674352E+00 (Ha) -Exchange correlation energy : -2.4823239740E+00 (Ha) -Self and correction energy : -1.9383615924E+01 (Ha) -Entropy*kb*T : -1.1844050484E-06 (Ha) -Fermi level : -1.1505237084E-02 (Ha) -Average force : 1.0371910627E-03 (Ha/Bohr) -Maximum force : 1.6615538195E-03 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 11.621 (sec) +Free energy per atom : -1.2472638376E+00 (Ha/atom) +Total free energy : -6.2363191880E+00 (Ha) +Band structure energy : -2.8458674330E+00 (Ha) +Exchange correlation energy : -2.4823239706E+00 (Ha) +Self and correction energy : -1.9383615950E+01 (Ha) +Entropy*kb*T : -1.1844049877E-06 (Ha) +Fermi level : -1.1505238052E-02 (Ha) +Average force : 1.0371937472E-03 (Ha/Bohr) +Maximum force : 1.6615571538E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 13.698 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472684211E+00 1.141E-02 2.615 -2 -1.2472911033E+00 7.632E-03 2.616 -3 -1.2473162763E+00 2.150E-03 2.496 -4 -1.2473176496E+00 3.094E-04 2.313 -5 -1.2473175948E+00 1.291E-04 2.086 -6 -1.2473176906E+00 2.200E-05 1.989 -7 -1.2473176636E+00 5.292E-06 1.911 -8 -1.2473176926E+00 2.429E-06 1.636 +1 -1.2472684215E+00 1.141E-02 2.965 +2 -1.2472911037E+00 7.632E-03 2.966 +3 -1.2473162767E+00 2.150E-03 2.837 +4 -1.2473176500E+00 3.094E-04 2.742 +5 -1.2473175952E+00 1.291E-04 2.592 +6 -1.2473176910E+00 2.200E-05 2.543 +7 -1.2473176640E+00 5.292E-06 2.470 +8 -1.2473176930E+00 2.429E-06 2.325 Total number of SCF: 8 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473176926E+00 (Ha/atom) -Total free energy : -6.2365884632E+00 (Ha) -Band structure energy : -2.8449386756E+00 (Ha) +Free energy per atom : -1.2473176930E+00 (Ha/atom) +Total free energy : -6.2365884651E+00 (Ha) +Band structure energy : -2.8449386773E+00 (Ha) Exchange correlation energy : -2.4811277950E+00 (Ha) -Self and correction energy : -1.9388744936E+01 (Ha) -Entropy*kb*T : -1.1635746632E-06 (Ha) -Fermi level : -1.1915135005E-02 (Ha) -Average force : 1.0502432005E-03 (Ha/Bohr) -Maximum force : 1.6324900449E-03 (Ha/Bohr) -Time for force calculation : 0.361 (sec) -Relax time : 18.457 (sec) +Self and correction energy : -1.9388744973E+01 (Ha) +Entropy*kb*T : -1.1635745874E-06 (Ha) +Fermi level : -1.1915135737E-02 (Ha) +Average force : 1.0502437562E-03 (Ha/Bohr) +Maximum force : 1.6324919135E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 22.070 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473165780E+00 2.541E-04 2.244 -2 -1.2473164846E+00 1.694E-04 2.245 -3 -1.2473165517E+00 4.779E-05 2.144 -4 -1.2473165753E+00 7.136E-06 1.936 -5 -1.2473165855E+00 2.517E-06 1.723 +1 -1.2473165784E+00 2.541E-04 2.682 +2 -1.2473164850E+00 1.694E-04 2.682 +3 -1.2473165521E+00 4.779E-05 2.668 +4 -1.2473165756E+00 7.136E-06 2.490 +5 -1.2473165858E+00 2.517E-06 2.351 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473165855E+00 (Ha/atom) -Total free energy : -6.2365829273E+00 (Ha) -Band structure energy : -2.8449636743E+00 (Ha) -Exchange correlation energy : -2.4811572045E+00 (Ha) -Self and correction energy : -1.9388630861E+01 (Ha) -Entropy*kb*T : -1.1636189487E-06 (Ha) -Fermi level : -1.1903873218E-02 (Ha) -Average force : 1.0304764871E-03 (Ha/Bohr) -Maximum force : 1.6191505350E-03 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 11.490 (sec) +Free energy per atom : -1.2473165858E+00 (Ha/atom) +Total free energy : -6.2365829292E+00 (Ha) +Band structure energy : -2.8449636757E+00 (Ha) +Exchange correlation energy : -2.4811572042E+00 (Ha) +Self and correction energy : -1.9388630899E+01 (Ha) +Entropy*kb*T : -1.1636188722E-06 (Ha) +Fermi level : -1.1903874063E-02 (Ha) +Average force : 1.0304772422E-03 (Ha/Bohr) +Maximum force : 1.6191525300E-03 (Ha/Bohr) +Time for force calculation : 0.315 (sec) +Relax time : 13.823 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473167062E+00 2.014E-05 1.946 -2 -1.2473166627E+00 1.327E-05 1.947 -3 -1.2473166736E+00 4.079E-06 1.790 +1 -1.2473167065E+00 2.014E-05 2.554 +2 -1.2473166630E+00 1.327E-05 2.555 +3 -1.2473166740E+00 4.079E-06 2.425 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473166736E+00 (Ha/atom) -Total free energy : -6.2365833680E+00 (Ha) -Band structure energy : -2.8449623153E+00 (Ha) -Exchange correlation energy : -2.4811546102E+00 (Ha) -Self and correction energy : -1.9388639829E+01 (Ha) -Entropy*kb*T : -1.1635836748E-06 (Ha) -Fermi level : -1.1904840256E-02 (Ha) -Average force : 1.0321623055E-03 (Ha/Bohr) -Maximum force : 1.6193758952E-03 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 7.114 (sec) +Free energy per atom : -1.2473166740E+00 (Ha/atom) +Total free energy : -6.2365833699E+00 (Ha) +Band structure energy : -2.8449623168E+00 (Ha) +Exchange correlation energy : -2.4811546099E+00 (Ha) +Self and correction energy : -1.9388639867E+01 (Ha) +Entropy*kb*T : -1.1635835978E-06 (Ha) +Fermi level : -1.1904841103E-02 (Ha) +Average force : 1.0321630737E-03 (Ha/Bohr) +Maximum force : 1.6193778849E-03 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.537 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473166983E+00 1.653E-06 1.742 -2 -1.2473166746E+00 7.980E-07 1.743 -3 -1.2473166660E+00 1.355E-07 1.602 +1 -1.2473166986E+00 1.653E-06 2.368 +2 -1.2473166750E+00 7.980E-07 2.368 +3 -1.2473166664E+00 1.355E-07 2.307 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473166660E+00 (Ha/atom) -Total free energy : -6.2365833302E+00 (Ha) -Band structure energy : -2.8449627323E+00 (Ha) -Exchange correlation energy : -2.4811548410E+00 (Ha) -Self and correction energy : -1.9388638970E+01 (Ha) -Entropy*kb*T : -1.1635881917E-06 (Ha) -Fermi level : -1.1904796208E-02 (Ha) -Average force : 1.0320668459E-03 (Ha/Bohr) -Maximum force : 1.6203255606E-03 (Ha/Bohr) -Time for force calculation : 0.359 (sec) -Relax time : 6.665 (sec) +Free energy per atom : -1.2473166664E+00 (Ha/atom) +Total free energy : -6.2365833321E+00 (Ha) +Band structure energy : -2.8449627338E+00 (Ha) +Exchange correlation energy : -2.4811548407E+00 (Ha) +Self and correction energy : -1.9388639008E+01 (Ha) +Entropy*kb*T : -1.1635881155E-06 (Ha) +Fermi level : -1.1904797049E-02 (Ha) +Average force : 1.0320675981E-03 (Ha/Bohr) +Maximum force : 1.6203275473E-03 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.266 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473167035E+00 2.058E-07 1.674 -2 -1.2473167154E+00 1.625E-07 1.674 -3 -1.2473167492E+00 4.522E-08 1.584 +1 -1.2473167039E+00 2.058E-07 2.313 +2 -1.2473167157E+00 1.625E-07 2.314 +3 -1.2473167496E+00 4.522E-08 2.253 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473167492E+00 (Ha/atom) -Total free energy : -6.2365837462E+00 (Ha) -Band structure energy : -2.8449626881E+00 (Ha) -Exchange correlation energy : -2.4811546794E+00 (Ha) -Self and correction energy : -1.9388639531E+01 (Ha) -Entropy*kb*T : -1.1635852745E-06 (Ha) -Fermi level : -1.1904896545E-02 (Ha) -Average force : 1.0321867140E-03 (Ha/Bohr) -Maximum force : 1.6204147237E-03 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 6.643 (sec) +Free energy per atom : -1.2473167496E+00 (Ha/atom) +Total free energy : -6.2365837481E+00 (Ha) +Band structure energy : -2.8449626895E+00 (Ha) +Exchange correlation energy : -2.4811546791E+00 (Ha) +Self and correction energy : -1.9388639568E+01 (Ha) +Entropy*kb*T : -1.1635851999E-06 (Ha) +Fermi level : -1.1904897385E-02 (Ha) +Average force : 1.0321874701E-03 (Ha/Bohr) +Maximum force : 1.6204167143E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.120 (sec) ===================================================================== Self Consistent Field (SCF#15) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473167074E+00 7.256E-07 1.687 -2 -1.2473167049E+00 5.369E-07 1.688 -3 -1.2473166723E+00 5.850E-07 1.664 +1 -1.2473167078E+00 7.256E-07 2.316 +2 -1.2473167053E+00 5.369E-07 2.317 +3 -1.2473166727E+00 5.849E-07 2.333 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473166723E+00 (Ha/atom) -Total free energy : -6.2365833616E+00 (Ha) -Band structure energy : -2.8449631180E+00 (Ha) -Exchange correlation energy : -2.4811546120E+00 (Ha) -Self and correction energy : -1.9388639945E+01 (Ha) -Entropy*kb*T : -1.1635842719E-06 (Ha) -Fermi level : -1.1904963097E-02 (Ha) -Average force : 1.0322725006E-03 (Ha/Bohr) -Maximum force : 1.6202812928E-03 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 6.755 (sec) +Free energy per atom : -1.2473166727E+00 (Ha/atom) +Total free energy : -6.2365833635E+00 (Ha) +Band structure energy : -2.8449631195E+00 (Ha) +Exchange correlation energy : -2.4811546117E+00 (Ha) +Self and correction energy : -1.9388639983E+01 (Ha) +Entropy*kb*T : -1.1635841953E-06 (Ha) +Fermi level : -1.1904963939E-02 (Ha) +Average force : 1.0322732535E-03 (Ha/Bohr) +Maximum force : 1.6202832963E-03 (Ha/Bohr) +Time for force calculation : 0.316 (sec) +Relax time : 8.246 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473202746E+00 2.125E-04 2.270 -2 -1.2473201673E+00 1.200E-04 2.270 -3 -1.2473201749E+00 3.693E-05 2.131 -4 -1.2473202151E+00 7.509E-06 1.850 -5 -1.2473202349E+00 3.175E-06 1.741 +1 -1.2473202750E+00 2.125E-04 2.730 +2 -1.2473201676E+00 1.200E-04 2.731 +3 -1.2473201753E+00 3.693E-05 2.620 +4 -1.2473202155E+00 7.509E-06 2.454 +5 -1.2473202353E+00 3.175E-06 2.348 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473202349E+00 (Ha/atom) -Total free energy : -6.2366011747E+00 (Ha) -Band structure energy : -2.8450709676E+00 (Ha) -Exchange correlation energy : -2.4812563008E+00 (Ha) -Self and correction energy : -1.9388953586E+01 (Ha) -Entropy*kb*T : -1.1630750668E-06 (Ha) -Fermi level : -1.1897917842E-02 (Ha) -Average force : 9.9739893188E-04 (Ha/Bohr) -Maximum force : 1.5752260021E-03 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 11.387 (sec) +Free energy per atom : -1.2473202353E+00 (Ha/atom) +Total free energy : -6.2366011766E+00 (Ha) +Band structure energy : -2.8450709693E+00 (Ha) +Exchange correlation energy : -2.4812563009E+00 (Ha) +Self and correction energy : -1.9388953624E+01 (Ha) +Entropy*kb*T : -1.1630749836E-06 (Ha) +Fermi level : -1.1897918570E-02 (Ha) +Average force : 9.9739960684E-04 (Ha/Bohr) +Maximum force : 1.5752279767E-03 (Ha/Bohr) +Time for force calculation : 0.317 (sec) +Relax time : 13.755 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2470352912E+00 1.465E-02 2.534 -2 -1.2473182098E+00 1.007E-02 2.535 -3 -1.2473868715E+00 3.069E-03 2.505 -4 -1.2473880390E+00 1.318E-03 2.297 -5 -1.2473887387E+00 2.299E-04 2.181 -6 -1.2473886959E+00 3.764E-05 2.080 -7 -1.2473887802E+00 2.150E-05 1.878 -8 -1.2473887850E+00 4.026E-06 1.875 +1 -1.2470352917E+00 1.465E-02 2.980 +2 -1.2473182101E+00 1.007E-02 2.980 +3 -1.2473868717E+00 3.069E-03 2.904 +4 -1.2473880392E+00 1.318E-03 2.760 +5 -1.2473887389E+00 2.299E-04 2.670 +6 -1.2473886961E+00 3.764E-05 2.587 +7 -1.2473887804E+00 2.150E-05 2.427 +8 -1.2473887852E+00 4.026E-06 2.423 Total number of SCF: 8 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473887850E+00 (Ha/atom) -Total free energy : -6.2369439251E+00 (Ha) -Band structure energy : -2.8479641499E+00 (Ha) -Exchange correlation energy : -2.4837736273E+00 (Ha) -Self and correction energy : -1.9394945463E+01 (Ha) -Entropy*kb*T : -1.1353552326E-06 (Ha) -Fermi level : -1.1842377202E-02 (Ha) -Average force : 1.4650741422E-03 (Ha/Bohr) -Maximum force : 2.5467452611E-03 (Ha/Bohr) -Time for force calculation : 0.361 (sec) -Relax time : 18.709 (sec) +Free energy per atom : -1.2473887852E+00 (Ha/atom) +Total free energy : -6.2369439261E+00 (Ha) +Band structure energy : -2.8479641672E+00 (Ha) +Exchange correlation energy : -2.4837736426E+00 (Ha) +Self and correction energy : -1.9394945473E+01 (Ha) +Entropy*kb*T : -1.1353553362E-06 (Ha) +Fermi level : -1.1842373817E-02 (Ha) +Average force : 1.4650727442E-03 (Ha/Bohr) +Maximum force : 2.5467430811E-03 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 22.331 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473888582E+00 1.686E-03 2.527 -2 -1.2473894395E+00 1.100E-03 2.528 -3 -1.2473900851E+00 3.692E-04 2.356 -4 -1.2473901598E+00 3.963E-05 2.096 -5 -1.2473901943E+00 1.754E-05 1.874 -6 -1.2473902177E+00 3.091E-06 1.846 +1 -1.2473888583E+00 1.686E-03 2.836 +2 -1.2473894396E+00 1.100E-03 2.836 +3 -1.2473900852E+00 3.692E-04 2.788 +4 -1.2473901599E+00 3.963E-05 2.625 +5 -1.2473901944E+00 1.754E-05 2.500 +6 -1.2473902178E+00 3.091E-06 2.402 Total number of SCF: 6 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473902177E+00 (Ha/atom) -Total free energy : -6.2369510884E+00 (Ha) -Band structure energy : -2.8482095735E+00 (Ha) -Exchange correlation energy : -2.4839887908E+00 (Ha) -Self and correction energy : -1.9395017526E+01 (Ha) -Entropy*kb*T : -1.1349739738E-06 (Ha) -Fermi level : -1.1845359647E-02 (Ha) -Average force : 1.5729421174E-03 (Ha/Bohr) -Maximum force : 2.7914330983E-03 (Ha/Bohr) -Time for force calculation : 0.383 (sec) -Relax time : 14.085 (sec) +Free energy per atom : -1.2473902178E+00 (Ha/atom) +Total free energy : -6.2369510890E+00 (Ha) +Band structure energy : -2.8482095899E+00 (Ha) +Exchange correlation energy : -2.4839888055E+00 (Ha) +Self and correction energy : -1.9395017530E+01 (Ha) +Entropy*kb*T : -1.1349740515E-06 (Ha) +Fermi level : -1.1845355847E-02 (Ha) +Average force : 1.5729394801E-03 (Ha/Bohr) +Maximum force : 2.7914281523E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 16.711 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473902849E+00 2.321E-04 2.400 -2 -1.2473902322E+00 1.515E-04 2.401 -3 -1.2473902412E+00 5.075E-05 2.224 -4 -1.2473902454E+00 5.382E-06 2.142 -5 -1.2473903142E+00 2.494E-06 1.754 +1 -1.2473902850E+00 2.321E-04 2.756 +2 -1.2473902324E+00 1.515E-04 2.756 +3 -1.2473902413E+00 5.075E-05 2.674 +4 -1.2473902455E+00 5.382E-06 2.430 +5 -1.2473903144E+00 2.494E-06 2.340 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473903142E+00 (Ha/atom) -Total free energy : -6.2369515712E+00 (Ha) -Band structure energy : -2.8482440820E+00 (Ha) -Exchange correlation energy : -2.4840185241E+00 (Ha) -Self and correction energy : -1.9395018095E+01 (Ha) -Entropy*kb*T : -1.1348691572E-06 (Ha) -Fermi level : -1.1846274867E-02 (Ha) -Average force : 1.5881798504E-03 (Ha/Bohr) -Maximum force : 2.8255095478E-03 (Ha/Bohr) -Time for force calculation : 0.378 (sec) -Relax time : 12.005 (sec) +Free energy per atom : -1.2473903144E+00 (Ha/atom) +Total free energy : -6.2369515719E+00 (Ha) +Band structure energy : -2.8482440985E+00 (Ha) +Exchange correlation energy : -2.4840185389E+00 (Ha) +Self and correction energy : -1.9395018098E+01 (Ha) +Entropy*kb*T : -1.1348692306E-06 (Ha) +Fermi level : -1.1846271005E-02 (Ha) +Average force : 1.5881771680E-03 (Ha/Bohr) +Maximum force : 2.8255044987E-03 (Ha/Bohr) +Time for force calculation : 0.318 (sec) +Relax time : 13.808 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473903044E+00 1.391E-06 1.739 -2 -1.2473902646E+00 9.914E-07 1.740 -3 -1.2473902439E+00 3.795E-07 1.657 +1 -1.2473903045E+00 1.391E-06 2.347 +2 -1.2473902647E+00 9.914E-07 2.347 +3 -1.2473902440E+00 3.796E-07 2.270 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473902439E+00 (Ha/atom) -Total free energy : -6.2369512195E+00 (Ha) -Band structure energy : -2.8482449502E+00 (Ha) -Exchange correlation energy : -2.4840161152E+00 (Ha) -Self and correction energy : -1.9395018128E+01 (Ha) -Entropy*kb*T : -1.1348775317E-06 (Ha) -Fermi level : -1.1846506790E-02 (Ha) -Average force : 1.5874535987E-03 (Ha/Bohr) -Maximum force : 2.8238557437E-03 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 6.827 (sec) +Free energy per atom : -1.2473902440E+00 (Ha/atom) +Total free energy : -6.2369512201E+00 (Ha) +Band structure energy : -2.8482449667E+00 (Ha) +Exchange correlation energy : -2.4840161301E+00 (Ha) +Self and correction energy : -1.9395018132E+01 (Ha) +Entropy*kb*T : -1.1348776031E-06 (Ha) +Fermi level : -1.1846502932E-02 (Ha) +Average force : 1.5874509446E-03 (Ha/Bohr) +Maximum force : 2.8238507598E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.224 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473903209E+00 6.132E-07 1.676 -2 -1.2473903419E+00 3.703E-07 1.677 -3 -1.2473903408E+00 2.710E-07 1.534 +1 -1.2473903210E+00 6.132E-07 2.337 +2 -1.2473903420E+00 3.703E-07 2.337 +3 -1.2473903409E+00 2.709E-07 2.211 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473903408E+00 (Ha/atom) -Total free energy : -6.2369517040E+00 (Ha) -Band structure energy : -2.8482504473E+00 (Ha) -Exchange correlation energy : -2.4840213360E+00 (Ha) -Self and correction energy : -1.9395018009E+01 (Ha) -Entropy*kb*T : -1.1348569849E-06 (Ha) -Fermi level : -1.1846588216E-02 (Ha) -Average force : 1.5902995605E-03 (Ha/Bohr) -Maximum force : 2.8303056184E-03 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 6.648 (sec) +Free energy per atom : -1.2473903409E+00 (Ha/atom) +Total free energy : -6.2369517046E+00 (Ha) +Band structure energy : -2.8482504635E+00 (Ha) +Exchange correlation energy : -2.4840213505E+00 (Ha) +Self and correction energy : -1.9395018013E+01 (Ha) +Entropy*kb*T : -1.1348570591E-06 (Ha) +Fermi level : -1.1846584341E-02 (Ha) +Average force : 1.5902967048E-03 (Ha/Bohr) +Maximum force : 2.8303001850E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.109 (sec) ===================================================================== Self Consistent Field (SCF#16) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473902959E+00 7.729E-07 1.711 -2 -1.2473903065E+00 4.768E-07 1.712 -3 -1.2473903277E+00 3.783E-07 1.613 +1 -1.2473902960E+00 7.729E-07 2.312 +2 -1.2473903066E+00 4.768E-07 2.312 +3 -1.2473903278E+00 3.783E-07 2.224 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473903277E+00 (Ha/atom) -Total free energy : -6.2369516383E+00 (Ha) -Band structure energy : -2.8482402986E+00 (Ha) -Exchange correlation energy : -2.4840135247E+00 (Ha) -Self and correction energy : -1.9395018158E+01 (Ha) -Entropy*kb*T : -1.1348868366E-06 (Ha) -Fermi level : -1.1846323424E-02 (Ha) -Average force : 1.5860434998E-03 (Ha/Bohr) -Maximum force : 2.8207796535E-03 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 6.812 (sec) +Free energy per atom : -1.2473903278E+00 (Ha/atom) +Total free energy : -6.2369516389E+00 (Ha) +Band structure energy : -2.8482403151E+00 (Ha) +Exchange correlation energy : -2.4840135396E+00 (Ha) +Self and correction energy : -1.9395018161E+01 (Ha) +Entropy*kb*T : -1.1348869118E-06 (Ha) +Fermi level : -1.1846319571E-02 (Ha) +Average force : 1.5860408600E-03 (Ha/Bohr) +Maximum force : 2.8207747027E-03 (Ha/Bohr) +Time for force calculation : 0.316 (sec) +Relax time : 8.117 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473927282E+00 3.686E-04 2.285 -2 -1.2473928345E+00 2.457E-04 2.286 -3 -1.2473928115E+00 4.297E-05 2.287 -4 -1.2473927726E+00 1.509E-05 1.932 -5 -1.2473927614E+00 5.086E-06 1.918 -6 -1.2473927545E+00 6.994E-07 1.808 +1 -1.2473927283E+00 3.686E-04 2.687 +2 -1.2473928346E+00 2.457E-04 2.687 +3 -1.2473928116E+00 4.297E-05 2.653 +4 -1.2473927726E+00 1.509E-05 2.470 +5 -1.2473927615E+00 5.086E-06 2.452 +6 -1.2473927546E+00 6.994E-07 2.359 Total number of SCF: 6 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473927545E+00 (Ha/atom) -Total free energy : -6.2369637724E+00 (Ha) -Band structure energy : -2.8483838102E+00 (Ha) -Exchange correlation energy : -2.4841249598E+00 (Ha) -Self and correction energy : -1.9395065328E+01 (Ha) -Entropy*kb*T : -1.1356519633E-06 (Ha) -Fermi level : -1.1805455584E-02 (Ha) -Average force : 1.4304966814E-03 (Ha/Bohr) -Maximum force : 2.4436586340E-03 (Ha/Bohr) -Time for force calculation : 0.543 (sec) -Relax time : 13.885 (sec) +Free energy per atom : -1.2473927546E+00 (Ha/atom) +Total free energy : -6.2369637729E+00 (Ha) +Band structure energy : -2.8483838256E+00 (Ha) +Exchange correlation energy : -2.4841249737E+00 (Ha) +Self and correction energy : -1.9395065327E+01 (Ha) +Entropy*kb*T : -1.1356520017E-06 (Ha) +Fermi level : -1.1805451792E-02 (Ha) +Average force : 1.4304941187E-03 (Ha/Bohr) +Maximum force : 2.4436531264E-03 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 16.183 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472550096E+00 1.604E-02 2.631 -2 -1.2473140395E+00 1.075E-02 2.632 -3 -1.2473679561E+00 3.089E-03 2.571 -4 -1.2473709204E+00 4.007E-04 2.424 -5 -1.2473709525E+00 1.843E-04 2.157 -6 -1.2473709598E+00 3.228E-05 2.146 -7 -1.2473709245E+00 8.771E-06 1.912 -8 -1.2473709225E+00 2.917E-06 1.738 +1 -1.2472550096E+00 1.604E-02 2.930 +2 -1.2473140395E+00 1.075E-02 2.931 +3 -1.2473679561E+00 3.089E-03 2.891 +4 -1.2473709204E+00 4.007E-04 2.788 +5 -1.2473709525E+00 1.843E-04 2.576 +6 -1.2473709599E+00 3.228E-05 2.578 +7 -1.2473709245E+00 8.771E-06 2.422 +8 -1.2473709225E+00 2.917E-06 2.340 Total number of SCF: 8 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2473709225E+00 (Ha/atom) -Total free energy : -6.2368546123E+00 (Ha) -Band structure energy : -2.8493187581E+00 (Ha) -Exchange correlation energy : -2.4848390324E+00 (Ha) -Self and correction energy : -1.9391391640E+01 (Ha) -Entropy*kb*T : -1.1465151030E-06 (Ha) -Fermi level : -1.1591085054E-02 (Ha) -Average force : 1.1771100737E-03 (Ha/Bohr) -Maximum force : 2.0875477528E-03 (Ha/Bohr) -Time for force calculation : 0.380 (sec) -Relax time : 19.065 (sec) +Total free energy : -6.2368546124E+00 (Ha) +Band structure energy : -2.8493187644E+00 (Ha) +Exchange correlation energy : -2.4848390381E+00 (Ha) +Self and correction energy : -1.9391391636E+01 (Ha) +Entropy*kb*T : -1.1465151958E-06 (Ha) +Fermi level : -1.1591081516E-02 (Ha) +Average force : 1.1771108753E-03 (Ha/Bohr) +Maximum force : 2.0875505874E-03 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 22.108 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473717220E+00 2.183E-04 2.226 -2 -1.2473716219E+00 1.468E-04 2.227 -3 -1.2473716765E+00 4.037E-05 2.262 -4 -1.2473717026E+00 5.301E-06 1.862 -5 -1.2473717076E+00 2.422E-06 1.690 +1 -1.2473717220E+00 2.183E-04 2.718 +2 -1.2473716219E+00 1.468E-04 2.719 +3 -1.2473716765E+00 4.037E-05 2.693 +4 -1.2473717026E+00 5.301E-06 2.484 +5 -1.2473717076E+00 2.422E-06 2.350 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2473717076E+00 (Ha/atom) -Total free energy : -6.2368585380E+00 (Ha) -Band structure energy : -2.8493105716E+00 (Ha) -Exchange correlation energy : -2.4848335644E+00 (Ha) -Self and correction energy : -1.9391480131E+01 (Ha) -Entropy*kb*T : -1.1460234889E-06 (Ha) -Fermi level : -1.1592230602E-02 (Ha) -Average force : 1.1637932455E-03 (Ha/Bohr) -Maximum force : 2.0557409540E-03 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 11.482 (sec) +Total free energy : -6.2368585381E+00 (Ha) +Band structure energy : -2.8493105781E+00 (Ha) +Exchange correlation energy : -2.4848335702E+00 (Ha) +Self and correction energy : -1.9391480126E+01 (Ha) +Entropy*kb*T : -1.1460235873E-06 (Ha) +Fermi level : -1.1592227060E-02 (Ha) +Average force : 1.1637940968E-03 (Ha/Bohr) +Maximum force : 2.0557439103E-03 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 13.816 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473718245E+00 2.289E-05 1.931 -2 -1.2473717615E+00 1.542E-05 1.932 -3 -1.2473717487E+00 4.107E-06 1.844 +1 -1.2473718246E+00 2.289E-05 2.536 +2 -1.2473717616E+00 1.542E-05 2.537 +3 -1.2473717487E+00 4.107E-06 2.430 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2473717487E+00 (Ha/atom) -Total free energy : -6.2368587435E+00 (Ha) -Band structure energy : -2.8493123763E+00 (Ha) -Exchange correlation energy : -2.4848328040E+00 (Ha) -Self and correction energy : -1.9391489243E+01 (Ha) -Entropy*kb*T : -1.1459720159E-06 (Ha) -Fermi level : -1.1592692119E-02 (Ha) -Average force : 1.1612911260E-03 (Ha/Bohr) -Maximum force : 2.0503905760E-03 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 7.216 (sec) +Total free energy : -6.2368587436E+00 (Ha) +Band structure energy : -2.8493123828E+00 (Ha) +Exchange correlation energy : -2.4848328097E+00 (Ha) +Self and correction energy : -1.9391489238E+01 (Ha) +Entropy*kb*T : -1.1459721144E-06 (Ha) +Fermi level : -1.1592688580E-02 (Ha) +Average force : 1.1612919937E-03 (Ha/Bohr) +Maximum force : 2.0503935620E-03 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 8.551 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473717748E+00 2.002E-06 1.777 -2 -1.2473717139E+00 1.085E-06 1.778 -3 -1.2473716980E+00 1.555E-07 1.642 +1 -1.2473717748E+00 2.002E-06 2.384 +2 -1.2473717139E+00 1.085E-06 2.385 +3 -1.2473716980E+00 1.555E-07 2.276 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2473716980E+00 (Ha/atom) -Total free energy : -6.2368584899E+00 (Ha) -Band structure energy : -2.8493137632E+00 (Ha) -Exchange correlation energy : -2.4848329605E+00 (Ha) -Self and correction energy : -1.9391483571E+01 (Ha) -Entropy*kb*T : -1.1460041796E-06 (Ha) -Fermi level : -1.1592632066E-02 (Ha) -Average force : 1.1632049517E-03 (Ha/Bohr) -Maximum force : 2.0541260947E-03 (Ha/Bohr) -Time for force calculation : 0.363 (sec) -Relax time : 6.790 (sec) +Total free energy : -6.2368584900E+00 (Ha) +Band structure energy : -2.8493137697E+00 (Ha) +Exchange correlation energy : -2.4848329663E+00 (Ha) +Self and correction energy : -1.9391483567E+01 (Ha) +Entropy*kb*T : -1.1460042772E-06 (Ha) +Fermi level : -1.1592628524E-02 (Ha) +Average force : 1.1632058154E-03 (Ha/Bohr) +Maximum force : 2.0541290619E-03 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 8.240 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473717566E+00 9.109E-07 1.655 -2 -1.2473717929E+00 6.621E-07 1.657 -3 -1.2473717576E+00 6.965E-07 1.609 +1 -1.2473717566E+00 9.109E-07 2.379 +2 -1.2473717930E+00 6.621E-07 2.380 +3 -1.2473717576E+00 6.965E-07 2.289 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2473717576E+00 (Ha/atom) Total free energy : -6.2368587881E+00 (Ha) -Band structure energy : -2.8493127003E+00 (Ha) -Exchange correlation energy : -2.4848328708E+00 (Ha) -Self and correction energy : -1.9391481511E+01 (Ha) -Entropy*kb*T : -1.1460156768E-06 (Ha) -Fermi level : -1.1592488567E-02 (Ha) -Average force : 1.1636999651E-03 (Ha/Bohr) -Maximum force : 2.0552609311E-03 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.631 (sec) +Band structure energy : -2.8493127068E+00 (Ha) +Exchange correlation energy : -2.4848328765E+00 (Ha) +Self and correction energy : -1.9391481507E+01 (Ha) +Entropy*kb*T : -1.1460157739E-06 (Ha) +Fermi level : -1.1592485030E-02 (Ha) +Average force : 1.1637008209E-03 (Ha/Bohr) +Maximum force : 2.0552638833E-03 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 8.244 (sec) ===================================================================== Self Consistent Field (SCF#17) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473717417E+00 9.374E-07 1.703 -2 -1.2473717917E+00 6.932E-07 1.704 -3 -1.2473717411E+00 9.069E-07 1.615 +1 -1.2473717418E+00 9.374E-07 2.367 +2 -1.2473717917E+00 6.932E-07 2.368 +3 -1.2473717411E+00 9.069E-07 2.276 Total number of SCF: 3 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2473717411E+00 (Ha/atom) -Total free energy : -6.2368587053E+00 (Ha) -Band structure energy : -2.8493129301E+00 (Ha) -Exchange correlation energy : -2.4848329794E+00 (Ha) -Self and correction energy : -1.9391479827E+01 (Ha) -Entropy*kb*T : -1.1460252028E-06 (Ha) -Fermi level : -1.1592475582E-02 (Ha) -Average force : 1.1640528407E-03 (Ha/Bohr) -Maximum force : 2.0559961563E-03 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 6.740 (sec) +Total free energy : -6.2368587054E+00 (Ha) +Band structure energy : -2.8493129365E+00 (Ha) +Exchange correlation energy : -2.4848329852E+00 (Ha) +Self and correction energy : -1.9391479823E+01 (Ha) +Entropy*kb*T : -1.1460252983E-06 (Ha) +Fermi level : -1.1592472044E-02 (Ha) +Average force : 1.1640536870E-03 (Ha/Bohr) +Maximum force : 2.0559990890E-03 (Ha/Bohr) +Time for force calculation : 0.320 (sec) +Relax time : 8.266 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473692542E+00 2.649E-04 2.303 -2 -1.2473692159E+00 1.523E-04 2.303 -3 -1.2473692162E+00 4.700E-05 2.184 -4 -1.2473692080E+00 9.328E-06 1.892 -5 -1.2473691444E+00 3.756E-06 1.782 +1 -1.2473692543E+00 2.649E-04 2.761 +2 -1.2473692159E+00 1.523E-04 2.762 +3 -1.2473692162E+00 4.700E-05 2.661 +4 -1.2473692080E+00 9.328E-06 2.508 +5 -1.2473691444E+00 3.756E-06 2.433 Total number of SCF: 5 ==================================================================== Energy ==================================================================== Free energy per atom : -1.2473691444E+00 (Ha/atom) Total free energy : -6.2368457222E+00 (Ha) -Band structure energy : -2.8491865719E+00 (Ha) -Exchange correlation energy : -2.4846799275E+00 (Ha) -Self and correction energy : -1.9391119635E+01 (Ha) -Entropy*kb*T : -1.1481109521E-06 (Ha) -Fermi level : -1.1605852078E-02 (Ha) -Average force : 1.1081187570E-03 (Ha/Bohr) -Maximum force : 1.9338909957E-03 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 11.560 (sec) +Band structure energy : -2.8491865775E+00 (Ha) +Exchange correlation energy : -2.4846799325E+00 (Ha) +Self and correction energy : -1.9391119630E+01 (Ha) +Entropy*kb*T : -1.1481110460E-06 (Ha) +Fermi level : -1.1605848655E-02 (Ha) +Average force : 1.1081193490E-03 (Ha/Bohr) +Maximum force : 1.9338936397E-03 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 13.980 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471360038E+00 1.041E-02 2.534 -2 -1.2472729504E+00 7.132E-03 2.534 -3 -1.2473048054E+00 1.994E-03 2.497 -4 -1.2473055165E+00 8.036E-04 2.302 -5 -1.2473056977E+00 1.815E-04 2.114 -6 -1.2473056944E+00 2.567E-05 2.075 -7 -1.2473057587E+00 1.523E-05 1.831 -8 -1.2473057617E+00 2.931E-06 1.843 +1 -1.2471360040E+00 1.041E-02 2.912 +2 -1.2472729505E+00 7.132E-03 2.913 +3 -1.2473048055E+00 1.994E-03 2.820 +4 -1.2473055166E+00 8.036E-04 2.750 +5 -1.2473056978E+00 1.815E-04 2.628 +6 -1.2473056945E+00 2.567E-05 2.589 +7 -1.2473057588E+00 1.523E-05 2.416 +8 -1.2473057618E+00 2.931E-06 2.418 Total number of SCF: 8 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473057617E+00 (Ha/atom) -Total free energy : -6.2365288084E+00 (Ha) -Band structure energy : -2.8463768848E+00 (Ha) -Exchange correlation energy : -2.4816294700E+00 (Ha) -Self and correction energy : -1.9383932860E+01 (Ha) -Entropy*kb*T : -1.2026604014E-06 (Ha) -Fermi level : -1.1881171926E-02 (Ha) -Average force : 7.8628025709E-04 (Ha/Bohr) -Maximum force : 1.3356829081E-03 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 18.586 (sec) +Free energy per atom : -1.2473057618E+00 (Ha/atom) +Total free energy : -6.2365288089E+00 (Ha) +Band structure energy : -2.8463768832E+00 (Ha) +Exchange correlation energy : -2.4816294682E+00 (Ha) +Self and correction energy : -1.9383932865E+01 (Ha) +Entropy*kb*T : -1.2026605042E-06 (Ha) +Fermi level : -1.1881169926E-02 (Ha) +Average force : 7.8627518587E-04 (Ha/Bohr) +Maximum force : 1.3356704207E-03 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 22.103 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473034376E+00 3.438E-04 2.371 -2 -1.2473033985E+00 2.274E-04 2.372 -3 -1.2473034220E+00 6.622E-05 2.127 -4 -1.2473034599E+00 8.547E-06 1.931 -5 -1.2473034396E+00 4.771E-06 1.753 +1 -1.2473034377E+00 3.437E-04 2.803 +2 -1.2473033986E+00 2.274E-04 2.804 +3 -1.2473034222E+00 6.622E-05 2.708 +4 -1.2473034601E+00 8.547E-06 2.505 +5 -1.2473034398E+00 4.770E-06 2.326 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473034396E+00 (Ha/atom) -Total free energy : -6.2365171982E+00 (Ha) -Band structure energy : -2.8462852615E+00 (Ha) -Exchange correlation energy : -2.4815299151E+00 (Ha) -Self and correction energy : -1.9383723001E+01 (Ha) -Entropy*kb*T : -1.2036200560E-06 (Ha) -Fermi level : -1.1892357391E-02 (Ha) -Average force : 8.1184808426E-04 (Ha/Bohr) -Maximum force : 1.3584601997E-03 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 11.604 (sec) +Free energy per atom : -1.2473034398E+00 (Ha/atom) +Total free energy : -6.2365171989E+00 (Ha) +Band structure energy : -2.8462852618E+00 (Ha) +Exchange correlation energy : -2.4815299153E+00 (Ha) +Self and correction energy : -1.9383723012E+01 (Ha) +Entropy*kb*T : -1.2036201395E-06 (Ha) +Fermi level : -1.1892355187E-02 (Ha) +Average force : 8.1184231000E-04 (Ha/Bohr) +Maximum force : 1.3584465665E-03 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 13.943 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473034601E+00 5.981E-06 1.813 -2 -1.2473033820E+00 3.967E-06 1.814 -3 -1.2473033931E+00 1.136E-06 1.767 +1 -1.2473034603E+00 5.981E-06 2.432 +2 -1.2473033822E+00 3.966E-06 2.433 +3 -1.2473033932E+00 1.136E-06 2.344 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473033931E+00 (Ha/atom) -Total free energy : -6.2365169653E+00 (Ha) -Band structure energy : -2.8462854745E+00 (Ha) -Exchange correlation energy : -2.4815281687E+00 (Ha) -Self and correction energy : -1.9383719743E+01 (Ha) -Entropy*kb*T : -1.2036347177E-06 (Ha) -Fermi level : -1.1892746699E-02 (Ha) -Average force : 8.1181838331E-04 (Ha/Bohr) -Maximum force : 1.3590092458E-03 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 7.055 (sec) +Free energy per atom : -1.2473033932E+00 (Ha/atom) +Total free energy : -6.2365169661E+00 (Ha) +Band structure energy : -2.8462854749E+00 (Ha) +Exchange correlation energy : -2.4815281690E+00 (Ha) +Self and correction energy : -1.9383719754E+01 (Ha) +Entropy*kb*T : -1.2036347964E-06 (Ha) +Fermi level : -1.1892744486E-02 (Ha) +Average force : 8.1181259620E-04 (Ha/Bohr) +Maximum force : 1.3589955899E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.338 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473034869E+00 4.769E-07 1.650 -2 -1.2473034681E+00 3.670E-07 1.650 -3 -1.2473034303E+00 2.603E-07 1.630 +1 -1.2473034870E+00 4.769E-07 2.279 +2 -1.2473034683E+00 3.670E-07 2.280 +3 -1.2473034305E+00 2.603E-07 2.259 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473034303E+00 (Ha/atom) -Total free energy : -6.2365171516E+00 (Ha) -Band structure energy : -2.8462861036E+00 (Ha) -Exchange correlation energy : -2.4815291643E+00 (Ha) -Self and correction energy : -1.9383722181E+01 (Ha) -Entropy*kb*T : -1.2036237520E-06 (Ha) -Fermi level : -1.1892547408E-02 (Ha) -Average force : 8.1147245194E-04 (Ha/Bohr) -Maximum force : 1.3591568664E-03 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 6.770 (sec) +Free energy per atom : -1.2473034305E+00 (Ha/atom) +Total free energy : -6.2365171523E+00 (Ha) +Band structure energy : -2.8462861039E+00 (Ha) +Exchange correlation energy : -2.4815291646E+00 (Ha) +Self and correction energy : -1.9383722191E+01 (Ha) +Entropy*kb*T : -1.2036238329E-06 (Ha) +Fermi level : -1.1892545202E-02 (Ha) +Average force : 8.1146667999E-04 (Ha/Bohr) +Maximum force : 1.3591432175E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.107 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473035252E+00 1.679E-06 1.801 -2 -1.2473035032E+00 8.916E-07 1.804 -3 -1.2473034998E+00 1.127E-07 1.653 +1 -1.2473035253E+00 1.679E-06 2.370 +2 -1.2473035033E+00 8.916E-07 2.371 +3 -1.2473034999E+00 1.127E-07 2.276 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473034998E+00 (Ha/atom) -Total free energy : -6.2365174989E+00 (Ha) -Band structure energy : -2.8462870112E+00 (Ha) -Exchange correlation energy : -2.4815307700E+00 (Ha) -Self and correction energy : -1.9383725664E+01 (Ha) -Entropy*kb*T : -1.2036081494E-06 (Ha) -Fermi level : -1.1892300205E-02 (Ha) -Average force : 8.1104356300E-04 (Ha/Bohr) -Maximum force : 1.3589387162E-03 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 6.891 (sec) +Free energy per atom : -1.2473034999E+00 (Ha/atom) +Total free energy : -6.2365174997E+00 (Ha) +Band structure energy : -2.8462870115E+00 (Ha) +Exchange correlation energy : -2.4815307702E+00 (Ha) +Self and correction energy : -1.9383725674E+01 (Ha) +Entropy*kb*T : -1.2036082299E-06 (Ha) +Fermi level : -1.1892298007E-02 (Ha) +Average force : 8.1103781097E-04 (Ha/Bohr) +Maximum force : 1.3589250862E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.203 (sec) ===================================================================== Self Consistent Field (SCF#18) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473035451E+00 4.182E-07 1.668 -2 -1.2473035559E+00 3.394E-07 1.669 -3 -1.2473035207E+00 3.858E-07 1.643 +1 -1.2473035453E+00 4.182E-07 2.329 +2 -1.2473035560E+00 3.394E-07 2.329 +3 -1.2473035208E+00 3.858E-07 2.298 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473035207E+00 (Ha/atom) -Total free energy : -6.2365176035E+00 (Ha) -Band structure energy : -2.8462884109E+00 (Ha) -Exchange correlation energy : -2.4815318562E+00 (Ha) -Self and correction energy : -1.9383727948E+01 (Ha) -Entropy*kb*T : -1.2035979391E-06 (Ha) -Fermi level : -1.1892221172E-02 (Ha) -Average force : 8.1076938619E-04 (Ha/Bohr) -Maximum force : 1.3588461292E-03 (Ha/Bohr) -Time for force calculation : 0.380 (sec) -Relax time : 6.747 (sec) +Free energy per atom : -1.2473035208E+00 (Ha/atom) +Total free energy : -6.2365176042E+00 (Ha) +Band structure energy : -2.8462884112E+00 (Ha) +Exchange correlation energy : -2.4815318564E+00 (Ha) +Self and correction energy : -1.9383727958E+01 (Ha) +Entropy*kb*T : -1.2035980202E-06 (Ha) +Fermi level : -1.1892218968E-02 (Ha) +Average force : 8.1076362484E-04 (Ha/Bohr) +Maximum force : 1.3588324893E-03 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.171 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473016136E+00 1.833E-04 2.224 -2 -1.2473015733E+00 1.211E-04 2.225 -3 -1.2473015687E+00 2.744E-05 2.093 -4 -1.2473016617E+00 5.745E-06 1.876 -5 -1.2473016713E+00 2.579E-06 1.764 +1 -1.2473016138E+00 1.833E-04 2.663 +2 -1.2473015735E+00 1.211E-04 2.664 +3 -1.2473015689E+00 2.744E-05 2.601 +4 -1.2473016619E+00 5.745E-06 2.477 +5 -1.2473016715E+00 2.579E-06 2.381 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473016713E+00 (Ha/atom) -Total free energy : -6.2365083567E+00 (Ha) -Band structure energy : -2.8462837649E+00 (Ha) -Exchange correlation energy : -2.4815293293E+00 (Ha) -Self and correction energy : -1.9383524102E+01 (Ha) -Entropy*kb*T : -1.2047821954E-06 (Ha) -Fermi level : -1.1884303710E-02 (Ha) -Average force : 7.2809001414E-04 (Ha/Bohr) -Maximum force : 1.1085400106E-03 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 11.405 (sec) +Free energy per atom : -1.2473016715E+00 (Ha/atom) +Total free energy : -6.2365083576E+00 (Ha) +Band structure energy : -2.8462837665E+00 (Ha) +Exchange correlation energy : -2.4815293309E+00 (Ha) +Self and correction energy : -1.9383524116E+01 (Ha) +Entropy*kb*T : -1.2047822518E-06 (Ha) +Fermi level : -1.1884301576E-02 (Ha) +Average force : 7.2808500288E-04 (Ha/Bohr) +Maximum force : 1.1085279975E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 13.703 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472858632E+00 5.487E-04 2.229 -2 -1.2472865496E+00 3.834E-04 2.230 -3 -1.2472871551E+00 3.241E-05 2.148 -4 -1.2472872165E+00 1.314E-05 1.758 -5 -1.2472872232E+00 4.082E-06 1.910 +1 -1.2472858636E+00 5.487E-04 2.615 +2 -1.2472865500E+00 3.834E-04 2.616 +3 -1.2472871555E+00 3.241E-05 2.572 +4 -1.2472872169E+00 1.314E-05 2.384 +5 -1.2472872236E+00 4.082E-06 2.462 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472872232E+00 (Ha/atom) -Total free energy : -6.2364361158E+00 (Ha) -Band structure energy : -2.8462760355E+00 (Ha) -Exchange correlation energy : -2.4814905104E+00 (Ha) -Self and correction energy : -1.9382155397E+01 (Ha) -Entropy*kb*T : -1.2092692823E-06 (Ha) -Fermi level : -1.1883213244E-02 (Ha) -Average force : 5.7501646300E-04 (Ha/Bohr) -Maximum force : 9.3238767536E-04 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 11.544 (sec) +Free energy per atom : -1.2472872236E+00 (Ha/atom) +Total free energy : -6.2364361178E+00 (Ha) +Band structure energy : -2.8462760458E+00 (Ha) +Exchange correlation energy : -2.4814905214E+00 (Ha) +Self and correction energy : -1.9382155430E+01 (Ha) +Entropy*kb*T : -1.2092692420E-06 (Ha) +Fermi level : -1.1883210825E-02 (Ha) +Average force : 5.7501326809E-04 (Ha/Bohr) +Maximum force : 9.3238192692E-04 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 13.592 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472871821E+00 1.333E-06 1.795 -2 -1.2472872281E+00 9.490E-07 1.795 -3 -1.2472871754E+00 8.301E-07 1.689 +1 -1.2472871825E+00 1.333E-06 2.383 +2 -1.2472872285E+00 9.490E-07 2.384 +3 -1.2472871759E+00 8.301E-07 2.280 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472871754E+00 (Ha/atom) -Total free energy : -6.2364358772E+00 (Ha) -Band structure energy : -2.8462802892E+00 (Ha) -Exchange correlation energy : -2.4814895035E+00 (Ha) -Self and correction energy : -1.9382151780E+01 (Ha) -Entropy*kb*T : -1.2092753741E-06 (Ha) -Fermi level : -1.1883789471E-02 (Ha) -Average force : 5.7605973907E-04 (Ha/Bohr) -Maximum force : 9.3447722185E-04 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 7.000 (sec) +Free energy per atom : -1.2472871759E+00 (Ha/atom) +Total free energy : -6.2364358793E+00 (Ha) +Band structure energy : -2.8462802996E+00 (Ha) +Exchange correlation energy : -2.4814895145E+00 (Ha) +Self and correction energy : -1.9382151814E+01 (Ha) +Entropy*kb*T : -1.2092753321E-06 (Ha) +Fermi level : -1.1883787037E-02 (Ha) +Average force : 5.7605643342E-04 (Ha/Bohr) +Maximum force : 9.3447121327E-04 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 8.250 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472872386E+00 9.248E-07 1.740 -2 -1.2472872664E+00 6.733E-07 1.740 -3 -1.2472872203E+00 5.325E-07 1.687 +1 -1.2472872390E+00 9.248E-07 2.344 +2 -1.2472872668E+00 6.733E-07 2.345 +3 -1.2472872207E+00 5.326E-07 2.261 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472872203E+00 (Ha/atom) -Total free energy : -6.2364361015E+00 (Ha) -Band structure energy : -2.8462804124E+00 (Ha) -Exchange correlation energy : -2.4814896818E+00 (Ha) -Self and correction energy : -1.9382156148E+01 (Ha) -Entropy*kb*T : -1.2092684946E-06 (Ha) -Fermi level : -1.1883661906E-02 (Ha) -Average force : 5.7497482449E-04 (Ha/Bohr) -Maximum force : 9.3204762774E-04 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 6.910 (sec) +Free energy per atom : -1.2472872207E+00 (Ha/atom) +Total free energy : -6.2364361036E+00 (Ha) +Band structure energy : -2.8462804227E+00 (Ha) +Exchange correlation energy : -2.4814896928E+00 (Ha) +Self and correction energy : -1.9382156182E+01 (Ha) +Entropy*kb*T : -1.2092684529E-06 (Ha) +Fermi level : -1.1883659497E-02 (Ha) +Average force : 5.7497168214E-04 (Ha/Bohr) +Maximum force : 9.3204199998E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.185 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472869669E+00 2.911E-05 1.774 -2 -1.2472869093E+00 2.037E-05 1.774 -3 -1.2472868988E+00 4.154E-07 1.799 +1 -1.2472869673E+00 2.911E-05 2.420 +2 -1.2472869097E+00 2.037E-05 2.420 +3 -1.2472868993E+00 4.154E-07 2.370 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472868988E+00 (Ha/atom) -Total free energy : -6.2364344941E+00 (Ha) -Band structure energy : -2.8462808561E+00 (Ha) -Exchange correlation energy : -2.4814890904E+00 (Ha) -Self and correction energy : -1.9382134104E+01 (Ha) -Entropy*kb*T : -1.2093027423E-06 (Ha) -Fermi level : -1.1884418943E-02 (Ha) -Average force : 5.8065497649E-04 (Ha/Bohr) -Maximum force : 9.4419079027E-04 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 7.046 (sec) +Free energy per atom : -1.2472868993E+00 (Ha/atom) +Total free energy : -6.2364344963E+00 (Ha) +Band structure energy : -2.8462808665E+00 (Ha) +Exchange correlation energy : -2.4814891016E+00 (Ha) +Self and correction energy : -1.9382134139E+01 (Ha) +Entropy*kb*T : -1.2093026998E-06 (Ha) +Fermi level : -1.1884416472E-02 (Ha) +Average force : 5.8065148325E-04 (Ha/Bohr) +Maximum force : 9.4418429216E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.376 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472869310E+00 4.512E-06 1.695 -2 -1.2472869305E+00 3.162E-06 1.696 -3 -1.2472869061E+00 2.674E-07 1.646 +1 -1.2472869314E+00 4.512E-06 2.342 +2 -1.2472869309E+00 3.163E-06 2.342 +3 -1.2472869066E+00 2.674E-07 2.295 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472869061E+00 (Ha/atom) -Total free energy : -6.2364345307E+00 (Ha) -Band structure energy : -2.8462797989E+00 (Ha) -Exchange correlation energy : -2.4814886879E+00 (Ha) -Self and correction energy : -1.9382130565E+01 (Ha) -Entropy*kb*T : -1.2093081960E-06 (Ha) -Fermi level : -1.1884413605E-02 (Ha) -Average force : 5.8147264870E-04 (Ha/Bohr) -Maximum force : 9.4608704061E-04 (Ha/Bohr) -Time for force calculation : 0.366 (sec) -Relax time : 6.791 (sec) +Free energy per atom : -1.2472869066E+00 (Ha/atom) +Total free energy : -6.2364345329E+00 (Ha) +Band structure energy : -2.8462798094E+00 (Ha) +Exchange correlation energy : -2.4814886991E+00 (Ha) +Self and correction energy : -1.9382130600E+01 (Ha) +Entropy*kb*T : -1.2093081527E-06 (Ha) +Fermi level : -1.1884411147E-02 (Ha) +Average force : 5.8146925164E-04 (Ha/Bohr) +Maximum force : 9.4608073875E-04 (Ha/Bohr) +Time for force calculation : 0.316 (sec) +Relax time : 8.229 (sec) ===================================================================== Self Consistent Field (SCF#19) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472869196E+00 1.266E-06 1.710 -2 -1.2472869260E+00 8.872E-07 1.711 -3 -1.2472869421E+00 1.341E-08 1.579 +1 -1.2472869201E+00 1.266E-06 2.323 +2 -1.2472869264E+00 8.869E-07 2.324 +3 -1.2472869426E+00 1.341E-08 2.230 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472869421E+00 (Ha/atom) -Total free energy : -6.2364347107E+00 (Ha) -Band structure energy : -2.8462795606E+00 (Ha) -Exchange correlation energy : -2.4814886754E+00 (Ha) -Self and correction energy : -1.9382129583E+01 (Ha) -Entropy*kb*T : -1.2093096475E-06 (Ha) -Fermi level : -1.1884443268E-02 (Ha) -Average force : 5.8176481684E-04 (Ha/Bohr) -Maximum force : 9.4670708904E-04 (Ha/Bohr) -Time for force calculation : 0.356 (sec) -Relax time : 6.680 (sec) +Free energy per atom : -1.2472869426E+00 (Ha/atom) +Total free energy : -6.2364347128E+00 (Ha) +Band structure energy : -2.8462795713E+00 (Ha) +Exchange correlation energy : -2.4814886866E+00 (Ha) +Self and correction energy : -1.9382129618E+01 (Ha) +Entropy*kb*T : -1.2093096033E-06 (Ha) +Fermi level : -1.1884440808E-02 (Ha) +Average force : 5.8176131612E-04 (Ha/Bohr) +Maximum force : 9.4670057470E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.133 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472862170E+00 1.166E-04 2.196 -2 -1.2472860933E+00 7.418E-05 2.197 -3 -1.2472861321E+00 1.849E-05 2.099 -4 -1.2472861769E+00 4.619E-06 1.818 +1 -1.2472862175E+00 1.166E-04 2.685 +2 -1.2472860938E+00 7.418E-05 2.685 +3 -1.2472861325E+00 1.849E-05 2.630 +4 -1.2472861774E+00 4.619E-06 2.434 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472861769E+00 (Ha/atom) -Total free energy : -6.2364308847E+00 (Ha) -Band structure energy : -2.8463617215E+00 (Ha) -Exchange correlation energy : -2.4815781144E+00 (Ha) -Self and correction energy : -1.9382054348E+01 (Ha) -Entropy*kb*T : -1.2097504735E-06 (Ha) -Fermi level : -1.1867005262E-02 (Ha) -Average force : 5.4423391303E-04 (Ha/Bohr) -Maximum force : 8.9064405869E-04 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 9.449 (sec) +Free energy per atom : -1.2472861774E+00 (Ha/atom) +Total free energy : -6.2364308869E+00 (Ha) +Band structure energy : -2.8463617319E+00 (Ha) +Exchange correlation energy : -2.4815781254E+00 (Ha) +Self and correction energy : -1.9382054385E+01 (Ha) +Entropy*kb*T : -1.2097504246E-06 (Ha) +Fermi level : -1.1867002889E-02 (Ha) +Average force : 5.4423055022E-04 (Ha/Bohr) +Maximum force : 8.9063769531E-04 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 11.332 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472735763E+00 4.592E-04 2.011 -2 -1.2472739051E+00 3.162E-04 2.011 -3 -1.2472740952E+00 6.770E-05 2.099 -4 -1.2472741195E+00 1.307E-05 1.813 -5 -1.2472741162E+00 4.112E-06 1.681 +1 -1.2472735770E+00 4.592E-04 2.549 +2 -1.2472739058E+00 3.162E-04 2.550 +3 -1.2472740959E+00 6.770E-05 2.584 +4 -1.2472741202E+00 1.306E-05 2.477 +5 -1.2472741169E+00 4.112E-06 2.388 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472741162E+00 (Ha/atom) -Total free energy : -6.2363705812E+00 (Ha) -Band structure energy : -2.8476935531E+00 (Ha) -Exchange correlation energy : -2.4828741492E+00 (Ha) -Self and correction energy : -1.9380957829E+01 (Ha) -Entropy*kb*T : -1.2119032002E-06 (Ha) -Fermi level : -1.1664815393E-02 (Ha) -Average force : 3.0205139389E-04 (Ha/Bohr) -Maximum force : 4.9019700388E-04 (Ha/Bohr) -Time for force calculation : 0.366 (sec) -Relax time : 10.964 (sec) +Free energy per atom : -1.2472741169E+00 (Ha/atom) +Total free energy : -6.2363705846E+00 (Ha) +Band structure energy : -2.8476935574E+00 (Ha) +Exchange correlation energy : -2.4828741550E+00 (Ha) +Self and correction energy : -1.9380957884E+01 (Ha) +Entropy*kb*T : -1.2119031430E-06 (Ha) +Fermi level : -1.1664814182E-02 (Ha) +Average force : 3.0205004699E-04 (Ha/Bohr) +Maximum force : 4.9018936225E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 13.621 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472733089E+00 3.086E-05 1.946 -2 -1.2472732780E+00 2.130E-05 1.947 -3 -1.2472732823E+00 4.161E-06 1.726 +1 -1.2472733096E+00 3.086E-05 2.437 +2 -1.2472732787E+00 2.130E-05 2.437 +3 -1.2472732830E+00 4.161E-06 2.350 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472732823E+00 (Ha/atom) -Total free energy : -6.2363664113E+00 (Ha) -Band structure energy : -2.8477782491E+00 (Ha) -Exchange correlation energy : -2.4829586995E+00 (Ha) -Self and correction energy : -1.9380888753E+01 (Ha) -Entropy*kb*T : -1.2118656006E-06 (Ha) -Fermi level : -1.1654365008E-02 (Ha) -Average force : 3.1967292351E-04 (Ha/Bohr) -Maximum force : 5.3110050991E-04 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 7.081 (sec) +Free energy per atom : -1.2472732830E+00 (Ha/atom) +Total free energy : -6.2363664148E+00 (Ha) +Band structure energy : -2.8477782523E+00 (Ha) +Exchange correlation energy : -2.4829587039E+00 (Ha) +Self and correction energy : -1.9380888810E+01 (Ha) +Entropy*kb*T : -1.2118655491E-06 (Ha) +Fermi level : -1.1654363961E-02 (Ha) +Average force : 3.1967134933E-04 (Ha/Bohr) +Maximum force : 5.3109545154E-04 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 8.358 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472729654E+00 2.873E-05 1.771 -2 -1.2472730507E+00 2.014E-05 1.771 -3 -1.2472729842E+00 1.334E-06 1.741 +1 -1.2472729661E+00 2.873E-05 2.378 +2 -1.2472730514E+00 2.014E-05 2.379 +3 -1.2472729849E+00 1.334E-06 2.352 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472729842E+00 (Ha/atom) -Total free energy : -6.2363649210E+00 (Ha) -Band structure energy : -2.8478069721E+00 (Ha) -Exchange correlation energy : -2.4829888351E+00 (Ha) -Self and correction energy : -1.9380864200E+01 (Ha) -Entropy*kb*T : -1.2118464208E-06 (Ha) -Fermi level : -1.1650510241E-02 (Ha) -Average force : 3.2756664483E-04 (Ha/Bohr) -Maximum force : 5.4760814493E-04 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 7.049 (sec) +Free energy per atom : -1.2472729849E+00 (Ha/atom) +Total free energy : -6.2363649246E+00 (Ha) +Band structure energy : -2.8478069743E+00 (Ha) +Exchange correlation energy : -2.4829888387E+00 (Ha) +Self and correction energy : -1.9380864258E+01 (Ha) +Entropy*kb*T : -1.2118463704E-06 (Ha) +Fermi level : -1.1650509282E-02 (Ha) +Average force : 3.2756485424E-04 (Ha/Bohr) +Maximum force : 5.4760252279E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.302 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472730473E+00 1.796E-06 1.731 -2 -1.2472731107E+00 1.229E-06 1.731 -3 -1.2472730350E+00 7.070E-07 1.629 +1 -1.2472730481E+00 1.796E-06 2.353 +2 -1.2472731114E+00 1.229E-06 2.353 +3 -1.2472730358E+00 7.070E-07 2.276 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472730350E+00 (Ha/atom) -Total free energy : -6.2363651752E+00 (Ha) -Band structure energy : -2.8478018219E+00 (Ha) -Exchange correlation energy : -2.4829849242E+00 (Ha) -Self and correction energy : -1.9380867766E+01 (Ha) -Entropy*kb*T : -1.2118496771E-06 (Ha) -Fermi level : -1.1651033369E-02 (Ha) -Average force : 3.2635573683E-04 (Ha/Bohr) -Maximum force : 5.4508779249E-04 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 6.862 (sec) +Free energy per atom : -1.2472730358E+00 (Ha/atom) +Total free energy : -6.2363651789E+00 (Ha) +Band structure energy : -2.8478018244E+00 (Ha) +Exchange correlation energy : -2.4829849279E+00 (Ha) +Self and correction energy : -1.9380867823E+01 (Ha) +Entropy*kb*T : -1.2118496247E-06 (Ha) +Fermi level : -1.1651032387E-02 (Ha) +Average force : 3.2635400147E-04 (Ha/Bohr) +Maximum force : 5.4508230810E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.192 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472730252E+00 2.074E-06 1.665 -2 -1.2472730565E+00 1.470E-06 1.666 -3 -1.2472730121E+00 5.652E-07 1.625 +1 -1.2472730259E+00 2.074E-06 2.320 +2 -1.2472730572E+00 1.470E-06 2.321 +3 -1.2472730128E+00 5.652E-07 2.282 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472730121E+00 (Ha/atom) -Total free energy : -6.2363650605E+00 (Ha) -Band structure energy : -2.8478044398E+00 (Ha) -Exchange correlation energy : -2.4829870989E+00 (Ha) -Self and correction energy : -1.9380866049E+01 (Ha) -Entropy*kb*T : -1.2118480718E-06 (Ha) -Fermi level : -1.1650833814E-02 (Ha) -Average force : 3.2685861517E-04 (Ha/Bohr) -Maximum force : 5.4616327612E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.681 (sec) +Free energy per atom : -1.2472730128E+00 (Ha/atom) +Total free energy : -6.2363650641E+00 (Ha) +Band structure energy : -2.8478044422E+00 (Ha) +Exchange correlation energy : -2.4829871026E+00 (Ha) +Self and correction energy : -1.9380866107E+01 (Ha) +Entropy*kb*T : -1.2118480227E-06 (Ha) +Fermi level : -1.1650832841E-02 (Ha) +Average force : 3.2685685187E-04 (Ha/Bohr) +Maximum force : 5.4615772909E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.182 (sec) ===================================================================== Self Consistent Field (SCF#20) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472730144E+00 5.634E-07 1.657 -2 -1.2472730517E+00 4.519E-07 1.658 -3 -1.2472729954E+00 8.435E-07 1.638 +1 -1.2472730152E+00 5.633E-07 2.296 +2 -1.2472730525E+00 4.519E-07 2.296 +3 -1.2472729961E+00 8.435E-07 2.283 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472729954E+00 (Ha/atom) -Total free energy : -6.2363649768E+00 (Ha) -Band structure energy : -2.8478055740E+00 (Ha) -Exchange correlation energy : -2.4829880567E+00 (Ha) -Self and correction energy : -1.9380865217E+01 (Ha) -Entropy*kb*T : -1.2118473143E-06 (Ha) -Fermi level : -1.1650714079E-02 (Ha) -Average force : 3.2717108754E-04 (Ha/Bohr) -Maximum force : 5.4678904188E-04 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 6.684 (sec) +Free energy per atom : -1.2472729961E+00 (Ha/atom) +Total free energy : -6.2363649804E+00 (Ha) +Band structure energy : -2.8478055764E+00 (Ha) +Exchange correlation energy : -2.4829880603E+00 (Ha) +Self and correction energy : -1.9380865274E+01 (Ha) +Entropy*kb*T : -1.2118472643E-06 (Ha) +Fermi level : -1.1650713109E-02 (Ha) +Average force : 3.2716932049E-04 (Ha/Bohr) +Maximum force : 5.4678348298E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.171 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472727614E+00 7.616E-05 2.073 -2 -1.2472727614E+00 4.885E-05 2.074 -3 -1.2472727746E+00 1.289E-05 2.007 -4 -1.2472727250E+00 2.457E-06 1.800 +1 -1.2472727621E+00 7.616E-05 2.610 +2 -1.2472727621E+00 4.885E-05 2.611 +3 -1.2472727753E+00 1.289E-05 2.509 +4 -1.2472727257E+00 2.457E-06 2.390 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472727250E+00 (Ha/atom) -Total free energy : -6.2363636250E+00 (Ha) -Band structure energy : -2.8477974748E+00 (Ha) -Exchange correlation energy : -2.4829713107E+00 (Ha) -Self and correction energy : -1.9380841215E+01 (Ha) -Entropy*kb*T : -1.2119234669E-06 (Ha) -Fermi level : -1.1650980011E-02 (Ha) -Average force : 2.9637074559E-04 (Ha/Bohr) -Maximum force : 4.9280921461E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 9.225 (sec) +Free energy per atom : -1.2472727257E+00 (Ha/atom) +Total free energy : -6.2363636287E+00 (Ha) +Band structure energy : -2.8477974766E+00 (Ha) +Exchange correlation energy : -2.4829713139E+00 (Ha) +Self and correction energy : -1.9380841273E+01 (Ha) +Entropy*kb*T : -1.2119234171E-06 (Ha) +Fermi level : -1.1650979140E-02 (Ha) +Average force : 2.9636937730E-04 (Ha/Bohr) +Maximum force : 4.9280474279E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 11.105 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472705048E+00 8.865E-05 2.043 -2 -1.2472705880E+00 6.067E-05 2.043 -3 -1.2472706061E+00 2.112E-05 1.849 -4 -1.2472706115E+00 3.078E-06 1.727 +1 -1.2472705056E+00 8.865E-05 2.575 +2 -1.2472705888E+00 6.067E-05 2.575 +3 -1.2472706069E+00 2.112E-05 2.442 +4 -1.2472706123E+00 3.078E-06 2.364 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472706115E+00 (Ha/atom) -Total free energy : -6.2363530574E+00 (Ha) -Band structure energy : -2.8476888192E+00 (Ha) -Exchange correlation energy : -2.4828569944E+00 (Ha) -Self and correction energy : -1.9380662393E+01 (Ha) -Entropy*kb*T : -1.2128817013E-06 (Ha) -Fermi level : -1.1656027914E-02 (Ha) -Average force : 2.5444644076E-04 (Ha/Bohr) -Maximum force : 4.6574723500E-04 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 8.994 (sec) +Free energy per atom : -1.2472706123E+00 (Ha/atom) +Total free energy : -6.2363530613E+00 (Ha) +Band structure energy : -2.8476888163E+00 (Ha) +Exchange correlation energy : -2.4828569929E+00 (Ha) +Self and correction energy : -1.9380662456E+01 (Ha) +Entropy*kb*T : -1.2128816490E-06 (Ha) +Fermi level : -1.1656027765E-02 (Ha) +Average force : 2.5444673928E-04 (Ha/Bohr) +Maximum force : 4.6574652396E-04 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 10.957 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472706593E+00 1.496E-06 1.827 -2 -1.2472706270E+00 8.368E-07 1.828 -3 -1.2472706218E+00 1.805E-07 1.661 +1 -1.2472706601E+00 1.496E-06 2.378 +2 -1.2472706278E+00 8.368E-07 2.379 +3 -1.2472706226E+00 1.805E-07 2.289 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472706218E+00 (Ha/atom) -Total free energy : -6.2363531088E+00 (Ha) -Band structure energy : -2.8476884343E+00 (Ha) -Exchange correlation energy : -2.4828584796E+00 (Ha) -Self and correction energy : -1.9380663622E+01 (Ha) -Entropy*kb*T : -1.2128834444E-06 (Ha) -Fermi level : -1.1655867633E-02 (Ha) -Average force : 2.5241995036E-04 (Ha/Bohr) -Maximum force : 4.6210135969E-04 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 6.946 (sec) +Free energy per atom : -1.2472706226E+00 (Ha/atom) +Total free energy : -6.2363531128E+00 (Ha) +Band structure energy : -2.8476884315E+00 (Ha) +Exchange correlation energy : -2.4828584781E+00 (Ha) +Self and correction energy : -1.9380663684E+01 (Ha) +Entropy*kb*T : -1.2128833905E-06 (Ha) +Fermi level : -1.1655867484E-02 (Ha) +Average force : 2.5242018718E-04 (Ha/Bohr) +Maximum force : 4.6210056354E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.256 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472706483E+00 4.893E-07 1.657 -2 -1.2472706588E+00 3.397E-07 1.657 -3 -1.2472706665E+00 6.912E-08 1.606 +1 -1.2472706490E+00 4.893E-07 2.316 +2 -1.2472706595E+00 3.397E-07 2.316 +3 -1.2472706673E+00 6.912E-08 2.305 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472706665E+00 (Ha/atom) -Total free energy : -6.2363533326E+00 (Ha) -Band structure energy : -2.8476877723E+00 (Ha) -Exchange correlation energy : -2.4828578745E+00 (Ha) -Self and correction energy : -1.9380662783E+01 (Ha) -Entropy*kb*T : -1.2128820486E-06 (Ha) -Fermi level : -1.1655926168E-02 (Ha) -Average force : 2.5337017626E-04 (Ha/Bohr) -Maximum force : 4.6374976110E-04 (Ha/Bohr) -Time for force calculation : 0.390 (sec) -Relax time : 6.718 (sec) +Free energy per atom : -1.2472706673E+00 (Ha/atom) +Total free energy : -6.2363533365E+00 (Ha) +Band structure energy : -2.8476877695E+00 (Ha) +Exchange correlation energy : -2.4828578730E+00 (Ha) +Self and correction energy : -1.9380662846E+01 (Ha) +Entropy*kb*T : -1.2128819978E-06 (Ha) +Fermi level : -1.1655926021E-02 (Ha) +Average force : 2.5337044219E-04 (Ha/Bohr) +Maximum force : 4.6374899987E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.197 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472706264E+00 1.907E-06 1.759 -2 -1.2472705915E+00 1.114E-06 1.759 -3 -1.2472705756E+00 1.721E-07 1.708 +1 -1.2472706272E+00 1.907E-06 2.382 +2 -1.2472705923E+00 1.114E-06 2.382 +3 -1.2472705764E+00 1.721E-07 2.339 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472705756E+00 (Ha/atom) -Total free energy : -6.2363528781E+00 (Ha) -Band structure energy : -2.8476873835E+00 (Ha) -Exchange correlation energy : -2.4828568503E+00 (Ha) -Self and correction energy : -1.9380661120E+01 (Ha) -Entropy*kb*T : -1.2128786221E-06 (Ha) -Fermi level : -1.1656095926E-02 (Ha) -Average force : 2.5542635055E-04 (Ha/Bohr) -Maximum force : 4.6707567449E-04 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 6.897 (sec) +Free energy per atom : -1.2472705764E+00 (Ha/atom) +Total free energy : -6.2363528820E+00 (Ha) +Band structure energy : -2.8476873807E+00 (Ha) +Exchange correlation energy : -2.4828568487E+00 (Ha) +Self and correction energy : -1.9380661183E+01 (Ha) +Entropy*kb*T : -1.2128785692E-06 (Ha) +Fermi level : -1.1656095782E-02 (Ha) +Average force : 2.5542656878E-04 (Ha/Bohr) +Maximum force : 4.6707481154E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.341 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472706247E+00 4.267E-07 1.691 -2 -1.2472706348E+00 3.239E-07 1.691 -3 -1.2472706049E+00 4.094E-07 1.641 +1 -1.2472706255E+00 4.267E-07 2.365 +2 -1.2472706356E+00 3.238E-07 2.366 +3 -1.2472706057E+00 4.093E-07 2.322 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472706049E+00 (Ha/atom) -Total free energy : -6.2363530246E+00 (Ha) -Band structure energy : -2.8476870826E+00 (Ha) -Exchange correlation energy : -2.4828566754E+00 (Ha) -Self and correction energy : -1.9380660992E+01 (Ha) -Entropy*kb*T : -1.2128785841E-06 (Ha) -Fermi level : -1.1656079761E-02 (Ha) -Average force : 2.5556276929E-04 (Ha/Bohr) -Maximum force : 4.6742831251E-04 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.766 (sec) +Free energy per atom : -1.2472706057E+00 (Ha/atom) +Total free energy : -6.2363530286E+00 (Ha) +Band structure energy : -2.8476870798E+00 (Ha) +Exchange correlation energy : -2.4828566739E+00 (Ha) +Self and correction energy : -1.9380661054E+01 (Ha) +Entropy*kb*T : -1.2128785342E-06 (Ha) +Fermi level : -1.1656079617E-02 (Ha) +Average force : 2.5556298736E-04 (Ha/Bohr) +Maximum force : 4.6742744555E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.282 (sec) ===================================================================== Self Consistent Field (SCF#21) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472706245E+00 2.665E-07 1.655 -2 -1.2472706413E+00 2.148E-07 1.656 -3 -1.2472705921E+00 5.437E-07 1.643 +1 -1.2472706253E+00 2.665E-07 2.344 +2 -1.2472706420E+00 2.148E-07 2.344 +3 -1.2472705929E+00 5.437E-07 2.277 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472705921E+00 (Ha/atom) -Total free energy : -6.2363529606E+00 (Ha) -Band structure energy : -2.8476872685E+00 (Ha) -Exchange correlation energy : -2.4828566528E+00 (Ha) -Self and correction energy : -1.9380660980E+01 (Ha) -Entropy*kb*T : -1.2128785202E-06 (Ha) -Fermi level : -1.1656098354E-02 (Ha) -Average force : 2.5563784865E-04 (Ha/Bohr) -Maximum force : 4.6753469938E-04 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.747 (sec) +Free energy per atom : -1.2472705929E+00 (Ha/atom) +Total free energy : -6.2363529646E+00 (Ha) +Band structure energy : -2.8476872656E+00 (Ha) +Exchange correlation energy : -2.4828566513E+00 (Ha) +Self and correction energy : -1.9380661043E+01 (Ha) +Entropy*kb*T : -1.2128784695E-06 (Ha) +Fermi level : -1.1656098208E-02 (Ha) +Average force : 2.5563806417E-04 (Ha/Bohr) +Maximum force : 4.6753383064E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.195 (sec) ===================================================================== Self Consistent Field (SCF#22) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472704178E+00 7.668E-05 2.132 -2 -1.2472704159E+00 4.267E-05 2.133 -3 -1.2472704238E+00 1.591E-05 1.995 -4 -1.2472703859E+00 1.894E-06 1.929 +1 -1.2472704185E+00 7.668E-05 2.595 +2 -1.2472704167E+00 4.267E-05 2.595 +3 -1.2472704245E+00 1.591E-05 2.509 +4 -1.2472703867E+00 1.894E-06 2.436 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472703859E+00 (Ha/atom) -Total free energy : -6.2363519297E+00 (Ha) -Band structure energy : -2.8476426384E+00 (Ha) -Exchange correlation energy : -2.4828089115E+00 (Ha) -Self and correction energy : -1.9380643788E+01 (Ha) -Entropy*kb*T : -1.2127777368E-06 (Ha) -Fermi level : -1.1663505525E-02 (Ha) -Average force : 2.4035296485E-04 (Ha/Bohr) -Maximum force : 4.3295165138E-04 (Ha/Bohr) -Time for force calculation : 0.383 (sec) -Relax time : 9.541 (sec) +Free energy per atom : -1.2472703867E+00 (Ha/atom) +Total free energy : -6.2363519336E+00 (Ha) +Band structure energy : -2.8476426355E+00 (Ha) +Exchange correlation energy : -2.4828089098E+00 (Ha) +Self and correction energy : -1.9380643851E+01 (Ha) +Entropy*kb*T : -1.2127776846E-06 (Ha) +Fermi level : -1.1663505425E-02 (Ha) +Average force : 2.4035302262E-04 (Ha/Bohr) +Maximum force : 4.3295051377E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 11.106 (sec) ===================================================================== Self Consistent Field (SCF#22) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472670356E+00 3.952E-04 2.136 -2 -1.2472670918E+00 2.763E-04 2.137 -3 -1.2472672786E+00 1.420E-05 2.044 -4 -1.2472673321E+00 5.528E-06 1.816 -5 -1.2472673633E+00 1.582E-06 1.805 +1 -1.2472670364E+00 3.952E-04 2.604 +2 -1.2472670926E+00 2.763E-04 2.604 +3 -1.2472672794E+00 1.420E-05 2.529 +4 -1.2472673330E+00 5.528E-06 2.344 +5 -1.2472673642E+00 1.582E-06 2.353 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472673633E+00 (Ha/atom) -Total free energy : -6.2363368166E+00 (Ha) -Band structure energy : -2.8470212102E+00 (Ha) -Exchange correlation energy : -2.4821757935E+00 (Ha) -Self and correction energy : -1.9380412039E+01 (Ha) -Entropy*kb*T : -1.2105784513E-06 (Ha) -Fermi level : -1.1768192256E-02 (Ha) -Average force : 1.5363029269E-04 (Ha/Bohr) -Maximum force : 2.9901745087E-04 (Ha/Bohr) -Time for force calculation : 0.385 (sec) -Relax time : 11.342 (sec) +Free energy per atom : -1.2472673642E+00 (Ha/atom) +Total free energy : -6.2363368209E+00 (Ha) +Band structure energy : -2.8470212123E+00 (Ha) +Exchange correlation energy : -2.4821757969E+00 (Ha) +Self and correction energy : -1.9380412107E+01 (Ha) +Entropy*kb*T : -1.2105784130E-06 (Ha) +Fermi level : -1.1768191624E-02 (Ha) +Average force : 1.5362845964E-04 (Ha/Bohr) +Maximum force : 2.9901399126E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 13.383 (sec) ===================================================================== Self Consistent Field (SCF#22) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472673565E+00 1.033E-06 1.713 -2 -1.2472673900E+00 6.998E-07 1.714 -3 -1.2472673334E+00 4.594E-07 1.690 +1 -1.2472673573E+00 1.033E-06 2.371 +2 -1.2472673909E+00 6.998E-07 2.371 +3 -1.2472673343E+00 4.594E-07 2.313 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472673334E+00 (Ha/atom) -Total free energy : -6.2363366670E+00 (Ha) -Band structure energy : -2.8470185680E+00 (Ha) -Exchange correlation energy : -2.4821699283E+00 (Ha) -Self and correction energy : -1.9380410024E+01 (Ha) -Entropy*kb*T : -1.2105589471E-06 (Ha) -Fermi level : -1.1769473762E-02 (Ha) -Average force : 1.5523278388E-04 (Ha/Bohr) -Maximum force : 3.0108340743E-04 (Ha/Bohr) -Time for force calculation : 0.388 (sec) -Relax time : 6.937 (sec) +Free energy per atom : -1.2472673343E+00 (Ha/atom) +Total free energy : -6.2363366713E+00 (Ha) +Band structure energy : -2.8470185700E+00 (Ha) +Exchange correlation energy : -2.4821699318E+00 (Ha) +Self and correction energy : -1.9380410092E+01 (Ha) +Entropy*kb*T : -1.2105589077E-06 (Ha) +Fermi level : -1.1769473116E-02 (Ha) +Average force : 1.5523092783E-04 (Ha/Bohr) +Maximum force : 3.0107991034E-04 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Relax time : 8.286 (sec) ===================================================================== Self Consistent Field (SCF#22) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472672083E+00 3.050E-06 1.746 -2 -1.2472672224E+00 2.036E-06 1.747 -3 -1.2472672551E+00 1.019E-06 1.613 +1 -1.2472672092E+00 3.050E-06 2.384 +2 -1.2472672233E+00 2.035E-06 2.385 +3 -1.2472672560E+00 1.019E-06 2.240 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472672551E+00 (Ha/atom) -Total free energy : -6.2363362754E+00 (Ha) -Band structure energy : -2.8469902203E+00 (Ha) -Exchange correlation energy : -2.4821422537E+00 (Ha) -Self and correction energy : -1.9380399800E+01 (Ha) -Entropy*kb*T : -1.2104596645E-06 (Ha) -Fermi level : -1.1774248940E-02 (Ha) -Average force : 1.6314861918E-04 (Ha/Bohr) -Maximum force : 3.1179412556E-04 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 6.847 (sec) +Free energy per atom : -1.2472672560E+00 (Ha/atom) +Total free energy : -6.2363362798E+00 (Ha) +Band structure energy : -2.8469902259E+00 (Ha) +Exchange correlation energy : -2.4821422608E+00 (Ha) +Self and correction energy : -1.9380399870E+01 (Ha) +Entropy*kb*T : -1.2104596360E-06 (Ha) +Fermi level : -1.1774247699E-02 (Ha) +Average force : 1.6314567761E-04 (Ha/Bohr) +Maximum force : 3.1178916222E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.195 (sec) ===================================================================== Self Consistent Field (SCF#22) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472673324E+00 7.299E-07 1.721 -2 -1.2472673655E+00 4.196E-07 1.722 -3 -1.2472673732E+00 3.105E-07 1.538 +1 -1.2472673333E+00 7.298E-07 2.315 +2 -1.2472673663E+00 4.196E-07 2.315 +3 -1.2472673740E+00 3.105E-07 2.213 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472673732E+00 (Ha/atom) -Total free energy : -6.2363368658E+00 (Ha) -Band structure energy : -2.8470139599E+00 (Ha) -Exchange correlation energy : -2.4821651787E+00 (Ha) -Self and correction energy : -1.9380408359E+01 (Ha) -Entropy*kb*T : -1.2105428598E-06 (Ha) -Fermi level : -1.1770272120E-02 (Ha) -Average force : 1.5652196614E-04 (Ha/Bohr) -Maximum force : 3.0296213373E-04 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 6.742 (sec) +Free energy per atom : -1.2472673740E+00 (Ha/atom) +Total free energy : -6.2363368701E+00 (Ha) +Band structure energy : -2.8470139621E+00 (Ha) +Exchange correlation energy : -2.4821651824E+00 (Ha) +Self and correction energy : -1.9380408427E+01 (Ha) +Entropy*kb*T : -1.2105428203E-06 (Ha) +Fermi level : -1.1770271456E-02 (Ha) +Average force : 1.5652007262E-04 (Ha/Bohr) +Maximum force : 3.0295857241E-04 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 8.092 (sec) ===================================================================== Self Consistent Field (SCF#22) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472673323E+00 3.363E-07 1.655 -2 -1.2472673111E+00 2.768E-07 1.656 -3 -1.2472672584E+00 5.467E-07 1.672 +1 -1.2472673332E+00 3.363E-07 2.287 +2 -1.2472673120E+00 2.768E-07 2.288 +3 -1.2472672593E+00 5.467E-07 2.317 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472672584E+00 (Ha/atom) -Total free energy : -6.2363362920E+00 (Ha) -Band structure energy : -2.8470145526E+00 (Ha) -Exchange correlation energy : -2.4821654985E+00 (Ha) -Self and correction energy : -1.9380408350E+01 (Ha) -Entropy*kb*T : -1.2105428210E-06 (Ha) -Fermi level : -1.1770310584E-02 (Ha) -Average force : 1.5658478297E-04 (Ha/Bohr) -Maximum force : 3.0303207607E-04 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 6.787 (sec) +Free energy per atom : -1.2472672593E+00 (Ha/atom) +Total free energy : -6.2363362963E+00 (Ha) +Band structure energy : -2.8470145547E+00 (Ha) +Exchange correlation energy : -2.4821655021E+00 (Ha) +Self and correction energy : -1.9380408418E+01 (Ha) +Entropy*kb*T : -1.2105427829E-06 (Ha) +Fermi level : -1.1770309917E-02 (Ha) +Average force : 1.5658288373E-04 (Ha/Bohr) +Maximum force : 3.0302850864E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.169 (sec) ===================================================================== Self Consistent Field (SCF#23) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472672738E+00 4.481E-05 1.895 -2 -1.2472671966E+00 2.899E-05 1.895 -3 -1.2472671916E+00 6.619E-06 1.955 -4 -1.2472672285E+00 1.213E-06 1.779 +1 -1.2472672746E+00 4.481E-05 2.584 +2 -1.2472671975E+00 2.899E-05 2.585 +3 -1.2472671924E+00 6.619E-06 2.545 +4 -1.2472672293E+00 1.213E-06 2.371 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472672285E+00 (Ha/atom) -Total free energy : -6.2363361423E+00 (Ha) -Band structure energy : -2.8470198004E+00 (Ha) -Exchange correlation energy : -2.4821744870E+00 (Ha) -Self and correction energy : -1.9380405025E+01 (Ha) -Entropy*kb*T : -1.2105162256E-06 (Ha) -Fermi level : -1.1769173270E-02 (Ha) -Average force : 1.4599084254E-04 (Ha/Bohr) -Maximum force : 2.7390959975E-04 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 9.052 (sec) +Free energy per atom : -1.2472672293E+00 (Ha/atom) +Total free energy : -6.2363361466E+00 (Ha) +Band structure energy : -2.8470198029E+00 (Ha) +Exchange correlation energy : -2.4821744910E+00 (Ha) +Self and correction energy : -1.9380405093E+01 (Ha) +Entropy*kb*T : -1.2105161872E-06 (Ha) +Fermi level : -1.1769172581E-02 (Ha) +Average force : 1.4598911210E-04 (Ha/Bohr) +Maximum force : 2.7390651779E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 11.068 (sec) ===================================================================== Self Consistent Field (SCF#23) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472666167E+00 6.944E-05 1.847 -2 -1.2472666294E+00 4.835E-05 1.848 -3 -1.2472666813E+00 7.865E-06 1.801 -4 -1.2472666829E+00 1.646E-06 1.667 +1 -1.2472666176E+00 6.944E-05 2.478 +2 -1.2472666303E+00 4.835E-05 2.478 +3 -1.2472666822E+00 7.865E-06 2.424 +4 -1.2472666837E+00 1.646E-06 2.286 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472666829E+00 (Ha/atom) -Total free energy : -6.2363334144E+00 (Ha) -Band structure energy : -2.8471037795E+00 (Ha) -Exchange correlation energy : -2.4822553925E+00 (Ha) -Self and correction energy : -1.9380374132E+01 (Ha) -Entropy*kb*T : -1.2101485069E-06 (Ha) -Fermi level : -1.1762442553E-02 (Ha) -Average force : 1.7078378835E-04 (Ha/Bohr) -Maximum force : 2.9881069112E-04 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 8.713 (sec) +Free energy per atom : -1.2472666837E+00 (Ha/atom) +Total free energy : -6.2363334187E+00 (Ha) +Band structure energy : -2.8471037861E+00 (Ha) +Exchange correlation energy : -2.4822554006E+00 (Ha) +Self and correction energy : -1.9380374200E+01 (Ha) +Entropy*kb*T : -1.2101484700E-06 (Ha) +Fermi level : -1.1762441451E-02 (Ha) +Average force : 1.7078302614E-04 (Ha/Bohr) +Maximum force : 2.9881167491E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 10.739 (sec) ===================================================================== Self Consistent Field (SCF#23) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472667410E+00 3.075E-06 1.742 -2 -1.2472667718E+00 2.121E-06 1.742 -3 -1.2472667336E+00 5.743E-07 1.619 +1 -1.2472667418E+00 3.075E-06 2.360 +2 -1.2472667726E+00 2.121E-06 2.360 +3 -1.2472667344E+00 5.743E-07 2.284 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472667336E+00 (Ha/atom) -Total free energy : -6.2363336679E+00 (Ha) -Band structure energy : -2.8471021043E+00 (Ha) -Exchange correlation energy : -2.4822517886E+00 (Ha) -Self and correction energy : -1.9380375233E+01 (Ha) -Entropy*kb*T : -1.2101648960E-06 (Ha) -Fermi level : -1.1762804042E-02 (Ha) -Average force : 1.6552503104E-04 (Ha/Bohr) -Maximum force : 2.8325889042E-04 (Ha/Bohr) -Time for force calculation : 0.361 (sec) -Relax time : 6.820 (sec) +Free energy per atom : -1.2472667344E+00 (Ha/atom) +Total free energy : -6.2363336722E+00 (Ha) +Band structure energy : -2.8471021106E+00 (Ha) +Exchange correlation energy : -2.4822517965E+00 (Ha) +Self and correction energy : -1.9380375302E+01 (Ha) +Entropy*kb*T : -1.2101648581E-06 (Ha) +Fermi level : -1.1762802955E-02 (Ha) +Average force : 1.6552416964E-04 (Ha/Bohr) +Maximum force : 2.8325966417E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.244 (sec) ===================================================================== Self Consistent Field (SCF#23) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472667362E+00 6.868E-07 1.693 -2 -1.2472667491E+00 5.034E-07 1.693 -3 -1.2472667014E+00 3.811E-07 1.633 +1 -1.2472667371E+00 6.869E-07 2.329 +2 -1.2472667499E+00 5.034E-07 2.329 +3 -1.2472667023E+00 3.811E-07 2.288 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472667014E+00 (Ha/atom) -Total free energy : -6.2363335070E+00 (Ha) -Band structure energy : -2.8471031679E+00 (Ha) -Exchange correlation energy : -2.4822524666E+00 (Ha) -Self and correction energy : -1.9380375007E+01 (Ha) -Entropy*kb*T : -1.2101616202E-06 (Ha) -Fermi level : -1.1762799499E-02 (Ha) -Average force : 1.6652922418E-04 (Ha/Bohr) -Maximum force : 2.8616085439E-04 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 6.764 (sec) +Free energy per atom : -1.2472667023E+00 (Ha/atom) +Total free energy : -6.2363335113E+00 (Ha) +Band structure energy : -2.8471031743E+00 (Ha) +Exchange correlation energy : -2.4822524745E+00 (Ha) +Self and correction energy : -1.9380375075E+01 (Ha) +Entropy*kb*T : -1.2101615826E-06 (Ha) +Fermi level : -1.1762798412E-02 (Ha) +Average force : 1.6652836282E-04 (Ha/Bohr) +Maximum force : 2.8616160611E-04 (Ha/Bohr) +Time for force calculation : 0.316 (sec) +Relax time : 8.221 (sec) ===================================================================== Self Consistent Field (SCF#23) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472667350E+00 4.078E-07 1.620 -2 -1.2472667582E+00 3.362E-07 1.620 -3 -1.2472667183E+00 8.443E-07 1.623 +1 -1.2472667359E+00 4.078E-07 2.320 +2 -1.2472667591E+00 3.362E-07 2.320 +3 -1.2472667192E+00 8.443E-07 2.283 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472667183E+00 (Ha/atom) -Total free energy : -6.2363335914E+00 (Ha) -Band structure energy : -2.8471034032E+00 (Ha) -Exchange correlation energy : -2.4822525441E+00 (Ha) -Self and correction energy : -1.9380374951E+01 (Ha) -Entropy*kb*T : -1.2101607739E-06 (Ha) -Fermi level : -1.1762796272E-02 (Ha) -Average force : 1.6672888050E-04 (Ha/Bohr) -Maximum force : 2.8687959973E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.629 (sec) +Free energy per atom : -1.2472667192E+00 (Ha/atom) +Total free energy : -6.2363335958E+00 (Ha) +Band structure energy : -2.8471034095E+00 (Ha) +Exchange correlation energy : -2.4822525520E+00 (Ha) +Self and correction energy : -1.9380375019E+01 (Ha) +Entropy*kb*T : -1.2101607377E-06 (Ha) +Fermi level : -1.1762795184E-02 (Ha) +Average force : 1.6672800758E-04 (Ha/Bohr) +Maximum force : 2.8688032157E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.172 (sec) ===================================================================== Self Consistent Field (SCF#23) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472667351E+00 7.329E-07 1.676 -2 -1.2472667773E+00 5.579E-07 1.677 -3 -1.2472667231E+00 9.638E-07 1.629 +1 -1.2472667359E+00 7.329E-07 2.349 +2 -1.2472667781E+00 5.580E-07 2.350 +3 -1.2472667240E+00 9.638E-07 2.326 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472667231E+00 (Ha/atom) -Total free energy : -6.2363336157E+00 (Ha) -Band structure energy : -2.8471032688E+00 (Ha) -Exchange correlation energy : -2.4822525210E+00 (Ha) -Self and correction energy : -1.9380374951E+01 (Ha) -Entropy*kb*T : -1.2101607852E-06 (Ha) -Fermi level : -1.1762782721E-02 (Ha) -Average force : 1.6669506217E-04 (Ha/Bohr) -Maximum force : 2.8681770644E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.705 (sec) +Free energy per atom : -1.2472667240E+00 (Ha/atom) +Total free energy : -6.2363336201E+00 (Ha) +Band structure energy : -2.8471032751E+00 (Ha) +Exchange correlation energy : -2.4822525289E+00 (Ha) +Self and correction energy : -1.9380375019E+01 (Ha) +Entropy*kb*T : -1.2101607472E-06 (Ha) +Fermi level : -1.1762781630E-02 (Ha) +Average force : 1.6669418807E-04 (Ha/Bohr) +Maximum force : 2.8681842350E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.241 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472666240E+00 3.273E-05 1.966 -2 -1.2472665634E+00 2.231E-05 1.967 -3 -1.2472665677E+00 5.001E-06 1.847 -4 -1.2472665023E+00 1.455E-06 1.690 +1 -1.2472666248E+00 3.273E-05 2.536 +2 -1.2472665642E+00 2.231E-05 2.536 +3 -1.2472665685E+00 5.002E-06 2.469 +4 -1.2472665032E+00 1.455E-06 2.329 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472665023E+00 (Ha/atom) -Total free energy : -6.2363325115E+00 (Ha) -Band structure energy : -2.8471298075E+00 (Ha) -Exchange correlation energy : -2.4822777097E+00 (Ha) -Self and correction energy : -1.9380366760E+01 (Ha) -Entropy*kb*T : -1.2102005404E-06 (Ha) -Fermi level : -1.1759064794E-02 (Ha) -Average force : 1.5683025563E-04 (Ha/Bohr) -Maximum force : 2.7059787343E-04 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 8.888 (sec) +Free energy per atom : -1.2472665032E+00 (Ha/atom) +Total free energy : -6.2363325158E+00 (Ha) +Band structure energy : -2.8471298141E+00 (Ha) +Exchange correlation energy : -2.4822777176E+00 (Ha) +Self and correction energy : -1.9380366828E+01 (Ha) +Entropy*kb*T : -1.2102005046E-06 (Ha) +Fermi level : -1.1759063733E-02 (Ha) +Average force : 1.5682938328E-04 (Ha/Bohr) +Maximum force : 2.7059844647E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 10.899 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472647096E+00 7.157E-05 1.953 -2 -1.2472647071E+00 4.790E-05 1.953 -3 -1.2472647232E+00 1.981E-05 1.881 -4 -1.2472647115E+00 2.899E-06 1.754 +1 -1.2472647105E+00 7.157E-05 2.555 +2 -1.2472647080E+00 4.790E-05 2.556 +3 -1.2472647241E+00 1.981E-05 2.425 +4 -1.2472647124E+00 2.899E-06 2.356 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472647115E+00 (Ha/atom) -Total free energy : -6.2363235575E+00 (Ha) -Band structure energy : -2.8475335058E+00 (Ha) -Exchange correlation energy : -2.4826780322E+00 (Ha) -Self and correction energy : -1.9380244503E+01 (Ha) -Entropy*kb*T : -1.2107397536E-06 (Ha) -Fermi level : -1.1699404254E-02 (Ha) -Average force : 1.3990552662E-04 (Ha/Bohr) -Maximum force : 1.6474481880E-04 (Ha/Bohr) -Time for force calculation : 0.365 (sec) -Relax time : 8.942 (sec) +Free energy per atom : -1.2472647124E+00 (Ha/atom) +Total free energy : -6.2363235620E+00 (Ha) +Band structure energy : -2.8475335085E+00 (Ha) +Exchange correlation energy : -2.4826780362E+00 (Ha) +Self and correction energy : -1.9380244572E+01 (Ha) +Entropy*kb*T : -1.2107397113E-06 (Ha) +Fermi level : -1.1699403888E-02 (Ha) +Average force : 1.3990472672E-04 (Ha/Bohr) +Maximum force : 1.6474400899E-04 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 10.889 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472647324E+00 2.660E-06 1.794 -2 -1.2472647105E+00 1.666E-06 1.794 -3 -1.2472647038E+00 5.394E-07 1.655 +1 -1.2472647333E+00 2.660E-06 2.405 +2 -1.2472647114E+00 1.666E-06 2.406 +3 -1.2472647047E+00 5.394E-07 2.274 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472647038E+00 (Ha/atom) -Total free energy : -6.2363235189E+00 (Ha) -Band structure energy : -2.8475391944E+00 (Ha) -Exchange correlation energy : -2.4826879714E+00 (Ha) -Self and correction energy : -1.9380241796E+01 (Ha) -Entropy*kb*T : -1.2107443468E-06 (Ha) -Fermi level : -1.1697621624E-02 (Ha) -Average force : 1.4334674474E-04 (Ha/Bohr) -Maximum force : 1.6949819024E-04 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 6.763 (sec) +Free energy per atom : -1.2472647047E+00 (Ha/atom) +Total free energy : -6.2363235234E+00 (Ha) +Band structure energy : -2.8475391953E+00 (Ha) +Exchange correlation energy : -2.4826879740E+00 (Ha) +Self and correction energy : -1.9380241865E+01 (Ha) +Entropy*kb*T : -1.2107443049E-06 (Ha) +Fermi level : -1.1697621436E-02 (Ha) +Average force : 1.4334542176E-04 (Ha/Bohr) +Maximum force : 1.6949656740E-04 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 8.263 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472645923E+00 6.519E-06 1.729 -2 -1.2472646034E+00 4.530E-06 1.729 -3 -1.2472645797E+00 1.145E-06 1.643 +1 -1.2472645932E+00 6.523E-06 2.356 +2 -1.2472646043E+00 4.532E-06 2.357 +3 -1.2472645805E+00 1.146E-06 2.266 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472645797E+00 (Ha/atom) -Total free energy : -6.2363228985E+00 (Ha) -Band structure energy : -2.8475694819E+00 (Ha) -Exchange correlation energy : -2.4827174239E+00 (Ha) -Self and correction energy : -1.9380233597E+01 (Ha) -Entropy*kb*T : -1.2107577362E-06 (Ha) -Fermi level : -1.1693524364E-02 (Ha) -Average force : 1.5360333978E-04 (Ha/Bohr) -Maximum force : 1.8724152439E-04 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.777 (sec) +Free energy per atom : -1.2472645805E+00 (Ha/atom) +Total free energy : -6.2363229027E+00 (Ha) +Band structure energy : -2.8475694982E+00 (Ha) +Exchange correlation energy : -2.4827174416E+00 (Ha) +Self and correction energy : -1.9380233662E+01 (Ha) +Entropy*kb*T : -1.2107576998E-06 (Ha) +Fermi level : -1.1693522103E-02 (Ha) +Average force : 1.5360747854E-04 (Ha/Bohr) +Maximum force : 1.8724916162E-04 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Relax time : 8.201 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472646979E+00 9.123E-07 1.702 -2 -1.2472647066E+00 3.863E-07 1.703 -3 -1.2472647151E+00 3.272E-07 1.542 +1 -1.2472646988E+00 9.127E-07 2.365 +2 -1.2472647075E+00 3.862E-07 2.366 +3 -1.2472647160E+00 3.272E-07 2.223 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472647151E+00 (Ha/atom) -Total free energy : -6.2363235757E+00 (Ha) -Band structure energy : -2.8475460521E+00 (Ha) -Exchange correlation energy : -2.4826954731E+00 (Ha) -Self and correction energy : -1.9380239766E+01 (Ha) -Entropy*kb*T : -1.2107477567E-06 (Ha) -Fermi level : -1.1696567733E-02 (Ha) -Average force : 1.4570828901E-04 (Ha/Bohr) -Maximum force : 1.7353694104E-04 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 6.689 (sec) +Free energy per atom : -1.2472647160E+00 (Ha/atom) +Total free energy : -6.2363235802E+00 (Ha) +Band structure energy : -2.8475460533E+00 (Ha) +Exchange correlation energy : -2.4826954759E+00 (Ha) +Self and correction energy : -1.9380239835E+01 (Ha) +Entropy*kb*T : -1.2107477138E-06 (Ha) +Fermi level : -1.1696567551E-02 (Ha) +Average force : 1.4570697131E-04 (Ha/Bohr) +Maximum force : 1.7353541632E-04 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 8.186 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472646938E+00 4.368E-07 1.700 -2 -1.2472646741E+00 3.413E-07 1.700 -3 -1.2472646299E+00 3.481E-07 1.668 +1 -1.2472646947E+00 4.366E-07 2.304 +2 -1.2472646750E+00 3.412E-07 2.304 +3 -1.2472646309E+00 3.479E-07 2.264 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472646299E+00 (Ha/atom) -Total free energy : -6.2363231497E+00 (Ha) -Band structure energy : -2.8475479382E+00 (Ha) -Exchange correlation energy : -2.4826962466E+00 (Ha) -Self and correction energy : -1.9380239521E+01 (Ha) -Entropy*kb*T : -1.2107483133E-06 (Ha) -Fermi level : -1.1696524335E-02 (Ha) -Average force : 1.4603159879E-04 (Ha/Bohr) -Maximum force : 1.7414588529E-04 (Ha/Bohr) -Time for force calculation : 0.379 (sec) -Relax time : 6.784 (sec) +Free energy per atom : -1.2472646309E+00 (Ha/atom) +Total free energy : -6.2363231543E+00 (Ha) +Band structure energy : -2.8475479392E+00 (Ha) +Exchange correlation energy : -2.4826962492E+00 (Ha) +Self and correction energy : -1.9380239590E+01 (Ha) +Entropy*kb*T : -1.2107482705E-06 (Ha) +Fermi level : -1.1696524153E-02 (Ha) +Average force : 1.4603030164E-04 (Ha/Bohr) +Maximum force : 1.7414440772E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.169 (sec) ===================================================================== Self Consistent Field (SCF#24) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472646948E+00 1.004E-07 1.648 -2 -1.2472647012E+00 7.744E-08 1.648 -3 -1.2472647159E+00 8.835E-09 1.542 +1 -1.2472646957E+00 1.003E-07 2.346 +2 -1.2472647021E+00 7.741E-08 2.347 +3 -1.2472647168E+00 8.838E-09 2.222 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472647159E+00 (Ha/atom) -Total free energy : -6.2363235795E+00 (Ha) -Band structure energy : -2.8475470635E+00 (Ha) -Exchange correlation energy : -2.4826959232E+00 (Ha) -Self and correction energy : -1.9380239583E+01 (Ha) -Entropy*kb*T : -1.2107481412E-06 (Ha) -Fermi level : -1.1696517095E-02 (Ha) -Average force : 1.4595690421E-04 (Ha/Bohr) -Maximum force : 1.7414032070E-04 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 6.633 (sec) +Free energy per atom : -1.2472647168E+00 (Ha/atom) +Total free energy : -6.2363235840E+00 (Ha) +Band structure energy : -2.8475470646E+00 (Ha) +Exchange correlation energy : -2.4826959259E+00 (Ha) +Self and correction energy : -1.9380239652E+01 (Ha) +Entropy*kb*T : -1.2107480984E-06 (Ha) +Fermi level : -1.1696516918E-02 (Ha) +Average force : 1.4595559135E-04 (Ha/Bohr) +Maximum force : 1.7413872517E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.145 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472645440E+00 3.067E-05 1.986 -2 -1.2472645204E+00 1.741E-05 1.987 -3 -1.2472645254E+00 5.393E-06 1.877 -4 -1.2472645276E+00 8.120E-07 1.754 +1 -1.2472645449E+00 3.067E-05 2.547 +2 -1.2472645213E+00 1.741E-05 2.548 +3 -1.2472645263E+00 5.392E-06 2.438 +4 -1.2472645285E+00 8.120E-07 2.346 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472645276E+00 (Ha/atom) -Total free energy : -6.2363226381E+00 (Ha) -Band structure energy : -2.8475405878E+00 (Ha) -Exchange correlation energy : -2.4826887603E+00 (Ha) -Self and correction energy : -1.9380228157E+01 (Ha) -Entropy*kb*T : -1.2107625401E-06 (Ha) -Fermi level : -1.1697202538E-02 (Ha) -Average force : 1.3909152874E-04 (Ha/Bohr) -Maximum force : 1.6844721910E-04 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 9.053 (sec) +Free energy per atom : -1.2472645285E+00 (Ha/atom) +Total free energy : -6.2363226426E+00 (Ha) +Band structure energy : -2.8475405889E+00 (Ha) +Exchange correlation energy : -2.4826887628E+00 (Ha) +Self and correction energy : -1.9380228226E+01 (Ha) +Entropy*kb*T : -1.2107624957E-06 (Ha) +Fermi level : -1.1697202408E-02 (Ha) +Average force : 1.3909037961E-04 (Ha/Bohr) +Maximum force : 1.6844723598E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 10.902 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472613930E+00 6.557E-05 1.989 -2 -1.2472614039E+00 4.544E-05 1.990 -3 -1.2472614435E+00 1.236E-05 1.856 -4 -1.2472615139E+00 2.963E-06 1.673 +1 -1.2472613939E+00 6.557E-05 2.531 +2 -1.2472614048E+00 4.544E-05 2.531 +3 -1.2472614444E+00 1.236E-05 2.458 +4 -1.2472615148E+00 2.963E-06 2.366 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472615139E+00 (Ha/atom) -Total free energy : -6.2363075694E+00 (Ha) -Band structure energy : -2.8474133818E+00 (Ha) -Exchange correlation energy : -2.4825547822E+00 (Ha) -Self and correction energy : -1.9380008378E+01 (Ha) -Entropy*kb*T : -1.2114167065E-06 (Ha) -Fermi level : -1.1714616018E-02 (Ha) -Average force : 2.0942841386E-04 (Ha/Bohr) -Maximum force : 3.8529913351E-04 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 8.951 (sec) +Free energy per atom : -1.2472615148E+00 (Ha/atom) +Total free energy : -6.2363075738E+00 (Ha) +Band structure energy : -2.8474133755E+00 (Ha) +Exchange correlation energy : -2.4825547771E+00 (Ha) +Self and correction energy : -1.9380008444E+01 (Ha) +Entropy*kb*T : -1.2114166630E-06 (Ha) +Fermi level : -1.1714616921E-02 (Ha) +Average force : 2.0942938999E-04 (Ha/Bohr) +Maximum force : 3.8530379052E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 10.938 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472614592E+00 1.741E-06 1.835 -2 -1.2472614309E+00 1.006E-06 1.836 -3 -1.2472614247E+00 2.534E-07 1.673 +1 -1.2472614601E+00 1.742E-06 2.373 +2 -1.2472614318E+00 1.006E-06 2.373 +3 -1.2472614256E+00 2.535E-07 2.268 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472614247E+00 (Ha/atom) -Total free energy : -6.2363071234E+00 (Ha) -Band structure energy : -2.8474137404E+00 (Ha) -Exchange correlation energy : -2.4825537254E+00 (Ha) -Self and correction energy : -1.9380006343E+01 (Ha) -Entropy*kb*T : -1.2114166428E-06 (Ha) -Fermi level : -1.1715027122E-02 (Ha) -Average force : 2.1121953822E-04 (Ha/Bohr) -Maximum force : 3.8841544892E-04 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.990 (sec) +Free energy per atom : -1.2472614256E+00 (Ha/atom) +Total free energy : -6.2363071278E+00 (Ha) +Band structure energy : -2.8474137335E+00 (Ha) +Exchange correlation energy : -2.4825537199E+00 (Ha) +Self and correction energy : -1.9380006408E+01 (Ha) +Entropy*kb*T : -1.2114165994E-06 (Ha) +Fermi level : -1.1715028086E-02 (Ha) +Average force : 2.1122104770E-04 (Ha/Bohr) +Maximum force : 3.8842126882E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.221 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472615047E+00 1.381E-06 1.697 -2 -1.2472615185E+00 9.714E-07 1.697 -3 -1.2472615422E+00 1.256E-07 1.642 +1 -1.2472615056E+00 1.382E-06 2.345 +2 -1.2472615194E+00 9.718E-07 2.346 +3 -1.2472615431E+00 1.257E-07 2.252 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472615422E+00 (Ha/atom) -Total free energy : -6.2363077110E+00 (Ha) -Band structure energy : -2.8474151292E+00 (Ha) -Exchange correlation energy : -2.4825556662E+00 (Ha) -Self and correction energy : -1.9380009460E+01 (Ha) -Entropy*kb*T : -1.2114167086E-06 (Ha) -Fermi level : -1.1714693305E-02 (Ha) -Average force : 2.0822085355E-04 (Ha/Bohr) -Maximum force : 3.8145059385E-04 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 6.837 (sec) +Free energy per atom : -1.2472615431E+00 (Ha/atom) +Total free energy : -6.2363077155E+00 (Ha) +Band structure energy : -2.8474151233E+00 (Ha) +Exchange correlation energy : -2.4825556617E+00 (Ha) +Self and correction energy : -1.9380009527E+01 (Ha) +Entropy*kb*T : -1.2114166662E-06 (Ha) +Fermi level : -1.1714694123E-02 (Ha) +Average force : 2.0822104505E-04 (Ha/Bohr) +Maximum force : 3.8145339644E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.196 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472613727E+00 2.740E-06 1.803 -2 -1.2472613312E+00 1.495E-06 1.803 -3 -1.2472613180E+00 6.036E-07 1.773 +1 -1.2472613736E+00 2.739E-06 2.387 +2 -1.2472613321E+00 1.495E-06 2.387 +3 -1.2472613188E+00 6.033E-07 2.352 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472613180E+00 (Ha/atom) -Total free energy : -6.2363065898E+00 (Ha) -Band structure energy : -2.8474103134E+00 (Ha) -Exchange correlation energy : -2.4825500435E+00 (Ha) -Self and correction energy : -1.9380000434E+01 (Ha) -Entropy*kb*T : -1.2114167005E-06 (Ha) -Fermi level : -1.1715601110E-02 (Ha) -Average force : 2.1702364327E-04 (Ha/Bohr) -Maximum force : 4.0163298088E-04 (Ha/Bohr) -Time for force calculation : 0.383 (sec) -Relax time : 7.111 (sec) +Free energy per atom : -1.2472613188E+00 (Ha/atom) +Total free energy : -6.2363065941E+00 (Ha) +Band structure energy : -2.8474103064E+00 (Ha) +Exchange correlation energy : -2.4825500378E+00 (Ha) +Self and correction energy : -1.9380000500E+01 (Ha) +Entropy*kb*T : -1.2114166570E-06 (Ha) +Fermi level : -1.1715602117E-02 (Ha) +Average force : 2.1702512081E-04 (Ha/Bohr) +Maximum force : 4.0163865560E-04 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 8.331 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472613760E+00 4.758E-07 1.720 -2 -1.2472613871E+00 3.655E-07 1.721 -3 -1.2472613552E+00 4.977E-07 1.656 +1 -1.2472613768E+00 4.755E-07 2.312 +2 -1.2472613880E+00 3.653E-07 2.312 +3 -1.2472613560E+00 4.974E-07 2.313 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472613552E+00 (Ha/atom) -Total free energy : -6.2363067759E+00 (Ha) -Band structure energy : -2.8474104925E+00 (Ha) -Exchange correlation energy : -2.4825500262E+00 (Ha) -Self and correction energy : -1.9380000653E+01 (Ha) -Entropy*kb*T : -1.2114167968E-06 (Ha) -Fermi level : -1.1715589886E-02 (Ha) -Average force : 2.1679731218E-04 (Ha/Bohr) -Maximum force : 4.0103470974E-04 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 6.881 (sec) +Free energy per atom : -1.2472613560E+00 (Ha/atom) +Total free energy : -6.2363067802E+00 (Ha) +Band structure energy : -2.8474104855E+00 (Ha) +Exchange correlation energy : -2.4825500205E+00 (Ha) +Self and correction energy : -1.9380000718E+01 (Ha) +Entropy*kb*T : -1.2114167522E-06 (Ha) +Fermi level : -1.1715590906E-02 (Ha) +Average force : 2.1679891255E-04 (Ha/Bohr) +Maximum force : 4.0104071170E-04 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Relax time : 8.219 (sec) ===================================================================== Self Consistent Field (SCF#25) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472613740E+00 3.193E-07 1.695 -2 -1.2472613924E+00 2.541E-07 1.696 -3 -1.2472613439E+00 5.563E-07 1.676 +1 -1.2472613749E+00 3.193E-07 2.309 +2 -1.2472613933E+00 2.541E-07 2.310 +3 -1.2472613447E+00 5.563E-07 2.281 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472613439E+00 (Ha/atom) -Total free energy : -6.2363067193E+00 (Ha) -Band structure energy : -2.8474105644E+00 (Ha) -Exchange correlation energy : -2.4825499267E+00 (Ha) -Self and correction energy : -1.9380000520E+01 (Ha) -Entropy*kb*T : -1.2114167561E-06 (Ha) -Fermi level : -1.1715616470E-02 (Ha) -Average force : 2.1693186230E-04 (Ha/Bohr) -Maximum force : 4.0138202488E-04 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 6.837 (sec) +Free energy per atom : -1.2472613447E+00 (Ha/atom) +Total free energy : -6.2363067237E+00 (Ha) +Band structure energy : -2.8474105574E+00 (Ha) +Exchange correlation energy : -2.4825499209E+00 (Ha) +Self and correction energy : -1.9380000586E+01 (Ha) +Entropy*kb*T : -1.2114167119E-06 (Ha) +Fermi level : -1.1715617486E-02 (Ha) +Average force : 2.1693344672E-04 (Ha/Bohr) +Maximum force : 4.0138797056E-04 (Ha/Bohr) +Time for force calculation : 0.315 (sec) +Relax time : 8.182 (sec) ===================================================================== Self Consistent Field (SCF#26) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472610280E+00 6.677E-05 2.092 -2 -1.2472609740E+00 3.821E-05 2.092 -3 -1.2472610134E+00 1.174E-05 1.987 -4 -1.2472609905E+00 1.430E-06 1.898 +1 -1.2472610289E+00 6.676E-05 2.608 +2 -1.2472609748E+00 3.820E-05 2.609 +3 -1.2472610143E+00 1.174E-05 2.520 +4 -1.2472609914E+00 1.430E-06 2.458 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472609905E+00 (Ha/atom) -Total free energy : -6.2363049526E+00 (Ha) -Band structure energy : -2.8473796946E+00 (Ha) -Exchange correlation energy : -2.4825169520E+00 (Ha) -Self and correction energy : -1.9379975800E+01 (Ha) -Entropy*kb*T : -1.2114439888E-06 (Ha) -Fermi level : -1.1718961811E-02 (Ha) -Average force : 2.1123480037E-04 (Ha/Bohr) -Maximum force : 3.8529173777E-04 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 9.428 (sec) +Free energy per atom : -1.2472609914E+00 (Ha/atom) +Total free energy : -6.2363049569E+00 (Ha) +Band structure energy : -2.8473796875E+00 (Ha) +Exchange correlation energy : -2.4825169458E+00 (Ha) +Self and correction energy : -1.9379975866E+01 (Ha) +Entropy*kb*T : -1.2114439432E-06 (Ha) +Fermi level : -1.1718962928E-02 (Ha) +Average force : 2.1123616414E-04 (Ha/Bohr) +Maximum force : 3.8529675470E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 11.184 (sec) ===================================================================== Self Consistent Field (SCF#26) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472540124E+00 1.026E-04 1.919 -2 -1.2472541218E+00 7.041E-05 1.920 -3 -1.2472541824E+00 3.778E-05 1.867 -4 -1.2472542073E+00 8.766E-06 1.892 -5 -1.2472542128E+00 3.858E-06 1.703 +1 -1.2472540134E+00 1.026E-04 2.528 +2 -1.2472541228E+00 7.041E-05 2.529 +3 -1.2472541835E+00 3.778E-05 2.434 +4 -1.2472542084E+00 8.766E-06 2.435 +5 -1.2472542139E+00 3.858E-06 2.355 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472542128E+00 (Ha/atom) -Total free energy : -6.2362710642E+00 (Ha) -Band structure energy : -2.8466730325E+00 (Ha) -Exchange correlation energy : -2.4817716889E+00 (Ha) -Self and correction energy : -1.9379553154E+01 (Ha) -Entropy*kb*T : -1.2112088316E-06 (Ha) -Fermi level : -1.1801988839E-02 (Ha) -Average force : 2.6623586198E-04 (Ha/Bohr) -Maximum force : 5.2240452146E-04 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 10.768 (sec) +Free energy per atom : -1.2472542139E+00 (Ha/atom) +Total free energy : -6.2362710693E+00 (Ha) +Band structure energy : -2.8466730446E+00 (Ha) +Exchange correlation energy : -2.4817717032E+00 (Ha) +Self and correction energy : -1.9379553227E+01 (Ha) +Entropy*kb*T : -1.2112087989E-06 (Ha) +Fermi level : -1.1801987831E-02 (Ha) +Average force : 2.6623096020E-04 (Ha/Bohr) +Maximum force : 5.2239330320E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 13.359 (sec) ===================================================================== Self Consistent Field (SCF#26) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472543746E+00 2.654E-06 1.745 -2 -1.2472543662E+00 1.728E-06 1.746 -3 -1.2472543432E+00 8.492E-07 1.668 +1 -1.2472543756E+00 2.652E-06 2.352 +2 -1.2472543672E+00 1.727E-06 2.352 +3 -1.2472543442E+00 8.488E-07 2.260 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472543432E+00 (Ha/atom) -Total free energy : -6.2362717161E+00 (Ha) -Band structure energy : -2.8466908810E+00 (Ha) -Exchange correlation energy : -2.4817898944E+00 (Ha) -Self and correction energy : -1.9379560068E+01 (Ha) -Entropy*kb*T : -1.2112329480E-06 (Ha) -Fermi level : -1.1800134226E-02 (Ha) -Average force : 2.6146948938E-04 (Ha/Bohr) -Maximum force : 5.0975901998E-04 (Ha/Bohr) -Time for force calculation : 0.379 (sec) -Relax time : 6.876 (sec) +Free energy per atom : -1.2472543442E+00 (Ha/atom) +Total free energy : -6.2362717209E+00 (Ha) +Band structure energy : -2.8466908850E+00 (Ha) +Exchange correlation energy : -2.4817899006E+00 (Ha) +Self and correction energy : -1.9379560138E+01 (Ha) +Entropy*kb*T : -1.2112329057E-06 (Ha) +Fermi level : -1.1800134148E-02 (Ha) +Average force : 2.6146702672E-04 (Ha/Bohr) +Maximum force : 5.0975277342E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.203 (sec) ===================================================================== Self Consistent Field (SCF#26) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472542772E+00 1.687E-06 1.677 -2 -1.2472542983E+00 1.144E-06 1.678 -3 -1.2472543215E+00 5.781E-07 1.573 +1 -1.2472542782E+00 1.687E-06 2.310 +2 -1.2472542993E+00 1.144E-06 2.311 +3 -1.2472543224E+00 5.779E-07 2.232 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472543215E+00 (Ha/atom) -Total free energy : -6.2362716074E+00 (Ha) -Band structure energy : -2.8466789158E+00 (Ha) -Exchange correlation energy : -2.4817786865E+00 (Ha) -Self and correction energy : -1.9379555544E+01 (Ha) -Entropy*kb*T : -1.2112172603E-06 (Ha) -Fermi level : -1.1801419467E-02 (Ha) -Average force : 2.6491453668E-04 (Ha/Bohr) -Maximum force : 5.1699386385E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.649 (sec) +Free energy per atom : -1.2472543224E+00 (Ha/atom) +Total free energy : -6.2362716122E+00 (Ha) +Band structure energy : -2.8466789237E+00 (Ha) +Exchange correlation energy : -2.4817786963E+00 (Ha) +Self and correction energy : -1.9379555616E+01 (Ha) +Entropy*kb*T : -1.2112172212E-06 (Ha) +Fermi level : -1.1801418986E-02 (Ha) +Average force : 2.6491095275E-04 (Ha/Bohr) +Maximum force : 5.1698527040E-04 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Relax time : 8.120 (sec) ===================================================================== Self Consistent Field (SCF#26) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472541496E+00 9.530E-07 1.691 -2 -1.2472541058E+00 8.499E-07 1.692 -3 -1.2472540836E+00 5.963E-07 1.563 +1 -1.2472541506E+00 9.533E-07 2.334 +2 -1.2472541068E+00 8.501E-07 2.334 +3 -1.2472540846E+00 5.964E-07 2.224 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472540836E+00 (Ha/atom) -Total free energy : -6.2362704181E+00 (Ha) -Band structure energy : -2.8466647024E+00 (Ha) -Exchange correlation energy : -2.4817621720E+00 (Ha) -Self and correction energy : -1.9379549074E+01 (Ha) -Entropy*kb*T : -1.2111935284E-06 (Ha) -Fermi level : -1.1803520256E-02 (Ha) -Average force : 2.6968873770E-04 (Ha/Bohr) -Maximum force : 5.2644627772E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.686 (sec) +Free energy per atom : -1.2472540846E+00 (Ha/atom) +Total free energy : -6.2362704229E+00 (Ha) +Band structure energy : -2.8466647077E+00 (Ha) +Exchange correlation energy : -2.4817621795E+00 (Ha) +Self and correction energy : -1.9379549145E+01 (Ha) +Entropy*kb*T : -1.2111934857E-06 (Ha) +Fermi level : -1.1803520047E-02 (Ha) +Average force : 2.6968580754E-04 (Ha/Bohr) +Maximum force : 5.2643888765E-04 (Ha/Bohr) +Time for force calculation : 0.314 (sec) +Relax time : 8.115 (sec) ===================================================================== Self Consistent Field (SCF#26) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472541085E+00 1.075E-06 1.713 -2 -1.2472541433E+00 6.900E-07 1.714 -3 -1.2472540920E+00 2.915E-07 1.613 +1 -1.2472541095E+00 1.075E-06 2.354 +2 -1.2472541442E+00 6.902E-07 2.354 +3 -1.2472540929E+00 2.916E-07 2.272 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472540920E+00 (Ha/atom) -Total free energy : -6.2362704599E+00 (Ha) -Band structure energy : -2.8466585369E+00 (Ha) -Exchange correlation energy : -2.4817566767E+00 (Ha) -Self and correction energy : -1.9379547004E+01 (Ha) -Entropy*kb*T : -1.2111859585E-06 (Ha) -Fermi level : -1.1804060554E-02 (Ha) -Average force : 2.7148018946E-04 (Ha/Bohr) -Maximum force : 5.3002499404E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 6.716 (sec) +Free energy per atom : -1.2472540929E+00 (Ha/atom) +Total free energy : -6.2362704647E+00 (Ha) +Band structure energy : -2.8466585420E+00 (Ha) +Exchange correlation energy : -2.4817566837E+00 (Ha) +Self and correction energy : -1.9379547075E+01 (Ha) +Entropy*kb*T : -1.2111859139E-06 (Ha) +Fermi level : -1.1804060402E-02 (Ha) +Average force : 2.7147746108E-04 (Ha/Bohr) +Maximum force : 5.3001804421E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.184 (sec) ===================================================================== Self Consistent Field (SCF#26) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472541200E+00 2.694E-07 1.652 -2 -1.2472541266E+00 2.172E-07 1.652 -3 -1.2472541360E+00 9.396E-08 1.564 +1 -1.2472541210E+00 2.694E-07 2.345 +2 -1.2472541276E+00 2.172E-07 2.346 +3 -1.2472541369E+00 9.398E-08 2.280 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472541360E+00 (Ha/atom) -Total free energy : -6.2362706798E+00 (Ha) -Band structure energy : -2.8466601906E+00 (Ha) -Exchange correlation energy : -2.4817581625E+00 (Ha) -Self and correction energy : -1.9379547581E+01 (Ha) -Entropy*kb*T : -1.2111880220E-06 (Ha) -Fermi level : -1.1803915663E-02 (Ha) -Average force : 2.7105635596E-04 (Ha/Bohr) -Maximum force : 5.2916545914E-04 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 6.606 (sec) +Free energy per atom : -1.2472541369E+00 (Ha/atom) +Total free energy : -6.2362706847E+00 (Ha) +Band structure energy : -2.8466601959E+00 (Ha) +Exchange correlation energy : -2.4817581697E+00 (Ha) +Self and correction energy : -1.9379547652E+01 (Ha) +Entropy*kb*T : -1.2111879799E-06 (Ha) +Fermi level : -1.1803915482E-02 (Ha) +Average force : 2.7105356900E-04 (Ha/Bohr) +Maximum force : 5.2915842583E-04 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.230 (sec) ===================================================================== Self Consistent Field (SCF#27) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472538248E+00 6.068E-05 2.084 -2 -1.2472537633E+00 3.491E-05 2.085 -3 -1.2472537713E+00 8.724E-06 1.967 -4 -1.2472537591E+00 2.375E-06 1.731 +1 -1.2472538258E+00 6.068E-05 2.607 +2 -1.2472537642E+00 3.491E-05 2.607 +3 -1.2472537723E+00 8.724E-06 2.526 +4 -1.2472537601E+00 2.375E-06 2.379 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472537591E+00 (Ha/atom) -Total free energy : -6.2362687956E+00 (Ha) -Band structure energy : -2.8466676848E+00 (Ha) -Exchange correlation energy : -2.4817664884E+00 (Ha) -Self and correction energy : -1.9379530028E+01 (Ha) -Entropy*kb*T : -1.2111111513E-06 (Ha) -Fermi level : -1.1801780162E-02 (Ha) -Average force : 2.6348218896E-04 (Ha/Bohr) -Maximum force : 5.0580953155E-04 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Relax time : 9.163 (sec) +Free energy per atom : -1.2472537601E+00 (Ha/atom) +Total free energy : -6.2362688003E+00 (Ha) +Band structure energy : -2.8466676915E+00 (Ha) +Exchange correlation energy : -2.4817664961E+00 (Ha) +Self and correction energy : -1.9379530099E+01 (Ha) +Entropy*kb*T : -1.2111111122E-06 (Ha) +Fermi level : -1.1801780010E-02 (Ha) +Average force : 2.6348007308E-04 (Ha/Bohr) +Maximum force : 5.0580300899E-04 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 11.121 (sec) ===================================================================== Self Consistent Field (SCF#27) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472505933E+00 2.399E-04 2.229 -2 -1.2472510825E+00 1.531E-04 2.229 -3 -1.2472511302E+00 7.278E-05 1.891 -4 -1.2472511417E+00 2.171E-05 1.846 -5 -1.2472511407E+00 8.042E-06 1.885 -6 -1.2472511331E+00 2.794E-06 1.720 +1 -1.2472505940E+00 2.399E-04 2.681 +2 -1.2472510832E+00 1.531E-04 2.682 +3 -1.2472511310E+00 7.278E-05 2.562 +4 -1.2472511424E+00 2.171E-05 2.418 +5 -1.2472511414E+00 8.042E-06 2.425 +6 -1.2472511339E+00 2.795E-06 2.354 Total number of SCF: 6 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472511331E+00 (Ha/atom) -Total free energy : -6.2362556656E+00 (Ha) -Band structure energy : -2.8469720937E+00 (Ha) -Exchange correlation energy : -2.4819874923E+00 (Ha) -Self and correction energy : -1.9379588125E+01 (Ha) -Entropy*kb*T : -1.2047545541E-06 (Ha) -Fermi level : -1.1784977544E-02 (Ha) -Average force : 6.2906296073E-04 (Ha/Bohr) -Maximum force : 1.3681906302E-03 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 13.012 (sec) +Free energy per atom : -1.2472511339E+00 (Ha/atom) +Total free energy : -6.2362556694E+00 (Ha) +Band structure energy : -2.8469721235E+00 (Ha) +Exchange correlation energy : -2.4819875236E+00 (Ha) +Self and correction energy : -1.9379588184E+01 (Ha) +Entropy*kb*T : -1.2047545362E-06 (Ha) +Fermi level : -1.1784973305E-02 (Ha) +Average force : 6.2906517344E-04 (Ha/Bohr) +Maximum force : 1.3681887018E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 16.000 (sec) ===================================================================== Self Consistent Field (SCF#27) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472524466E+00 8.730E-05 2.096 -2 -1.2472525485E+00 5.800E-05 2.097 -3 -1.2472525612E+00 2.003E-05 1.926 -4 -1.2472525730E+00 5.564E-06 1.748 -5 -1.2472524466E+00 2.052E-06 1.634 +1 -1.2472524475E+00 8.731E-05 2.590 +2 -1.2472525493E+00 5.801E-05 2.590 +3 -1.2472525621E+00 2.003E-05 2.473 +4 -1.2472525739E+00 5.564E-06 2.368 +5 -1.2472524475E+00 2.052E-06 2.380 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472524466E+00 (Ha/atom) -Total free energy : -6.2362622332E+00 (Ha) -Band structure energy : -2.8470336309E+00 (Ha) -Exchange correlation energy : -2.4820310882E+00 (Ha) -Self and correction energy : -1.9379768438E+01 (Ha) -Entropy*kb*T : -1.2017074703E-06 (Ha) -Fermi level : -1.1793328010E-02 (Ha) -Average force : 7.7640844703E-04 (Ha/Bohr) -Maximum force : 1.7004975894E-03 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 10.784 (sec) +Free energy per atom : -1.2472524475E+00 (Ha/atom) +Total free energy : -6.2362622375E+00 (Ha) +Band structure energy : -2.8470336700E+00 (Ha) +Exchange correlation energy : -2.4820311275E+00 (Ha) +Self and correction energy : -1.9379768511E+01 (Ha) +Entropy*kb*T : -1.2017072389E-06 (Ha) +Fermi level : -1.1793323367E-02 (Ha) +Average force : 7.7642074467E-04 (Ha/Bohr) +Maximum force : 1.7005146531E-03 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 13.387 (sec) ===================================================================== Self Consistent Field (SCF#27) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472526795E+00 4.913E-06 1.742 -2 -1.2472526899E+00 3.068E-06 1.743 -3 -1.2472527054E+00 1.142E-06 1.663 +1 -1.2472526804E+00 4.914E-06 2.379 +2 -1.2472526908E+00 3.069E-06 2.379 +3 -1.2472527063E+00 1.142E-06 2.276 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472527054E+00 (Ha/atom) -Total free energy : -6.2362635269E+00 (Ha) -Band structure energy : -2.8470334092E+00 (Ha) -Exchange correlation energy : -2.4820347778E+00 (Ha) -Self and correction energy : -1.9379782027E+01 (Ha) -Entropy*kb*T : -1.2014941395E-06 (Ha) -Fermi level : -1.1793751659E-02 (Ha) -Average force : 7.8630214480E-04 (Ha/Bohr) -Maximum force : 1.7221916331E-03 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 6.809 (sec) +Free energy per atom : -1.2472527063E+00 (Ha/atom) +Total free energy : -6.2362635314E+00 (Ha) +Band structure energy : -2.8470334488E+00 (Ha) +Exchange correlation energy : -2.4820348181E+00 (Ha) +Self and correction energy : -1.9379782103E+01 (Ha) +Entropy*kb*T : -1.2014938576E-06 (Ha) +Fermi level : -1.1793747078E-02 (Ha) +Average force : 7.8631664955E-04 (Ha/Bohr) +Maximum force : 1.7222133730E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.224 (sec) ===================================================================== Self Consistent Field (SCF#27) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472523342E+00 2.687E-05 1.804 -2 -1.2472522233E+00 1.873E-05 1.804 -3 -1.2472522788E+00 3.257E-06 1.760 +1 -1.2472523349E+00 2.687E-05 2.377 +2 -1.2472522240E+00 1.873E-05 2.378 +3 -1.2472522795E+00 3.260E-06 2.383 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472522788E+00 (Ha/atom) -Total free energy : -6.2362613939E+00 (Ha) -Band structure energy : -2.8470232067E+00 (Ha) -Exchange correlation energy : -2.4820267164E+00 (Ha) -Self and correction energy : -1.9379741250E+01 (Ha) -Entropy*kb*T : -1.2021373450E-06 (Ha) -Fermi level : -1.1791830577E-02 (Ha) -Average force : 7.5693687107E-04 (Ha/Bohr) -Maximum force : 1.6564437184E-03 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 7.025 (sec) +Free energy per atom : -1.2472522795E+00 (Ha/atom) +Total free energy : -6.2362613974E+00 (Ha) +Band structure energy : -2.8470232384E+00 (Ha) +Exchange correlation energy : -2.4820267510E+00 (Ha) +Self and correction energy : -1.9379741302E+01 (Ha) +Entropy*kb*T : -1.2021374347E-06 (Ha) +Fermi level : -1.1791824959E-02 (Ha) +Average force : 7.5693442813E-04 (Ha/Bohr) +Maximum force : 1.6564281913E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.335 (sec) ===================================================================== Self Consistent Field (SCF#27) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472527852E+00 6.550E-06 1.797 -2 -1.2472527729E+00 4.342E-06 1.798 -3 -1.2472527264E+00 2.969E-06 1.654 +1 -1.2472527861E+00 6.549E-06 2.376 +2 -1.2472527738E+00 4.342E-06 2.376 +3 -1.2472527274E+00 2.969E-06 2.342 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472527264E+00 (Ha/atom) -Total free energy : -6.2362636322E+00 (Ha) -Band structure energy : -2.8470423932E+00 (Ha) -Exchange correlation energy : -2.4820366287E+00 (Ha) -Self and correction energy : -1.9379795227E+01 (Ha) -Entropy*kb*T : -1.2012884490E-06 (Ha) -Fermi level : -1.1794927252E-02 (Ha) -Average force : 7.9520203252E-04 (Ha/Bohr) -Maximum force : 1.7421573921E-03 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 6.889 (sec) +Free energy per atom : -1.2472527274E+00 (Ha/atom) +Total free energy : -6.2362636368E+00 (Ha) +Band structure energy : -2.8470424344E+00 (Ha) +Exchange correlation energy : -2.4820366693E+00 (Ha) +Self and correction energy : -1.9379795305E+01 (Ha) +Entropy*kb*T : -1.2012881435E-06 (Ha) +Fermi level : -1.1794922768E-02 (Ha) +Average force : 7.9521736004E-04 (Ha/Bohr) +Maximum force : 1.7421807349E-03 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.305 (sec) ===================================================================== Self Consistent Field (SCF#27) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472528073E+00 1.650E-06 1.716 -2 -1.2472528718E+00 1.158E-06 1.716 -3 -1.2472527922E+00 6.462E-07 1.641 +1 -1.2472528082E+00 1.650E-06 2.334 +2 -1.2472528727E+00 1.157E-06 2.335 +3 -1.2472527931E+00 6.463E-07 2.316 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472527922E+00 (Ha/atom) -Total free energy : -6.2362639609E+00 (Ha) -Band structure energy : -2.8470399544E+00 (Ha) -Exchange correlation energy : -2.4820375735E+00 (Ha) -Self and correction energy : -1.9379797690E+01 (Ha) -Entropy*kb*T : -1.2012500979E-06 (Ha) -Fermi level : -1.1794777491E-02 (Ha) -Average force : 7.9709289660E-04 (Ha/Bohr) -Maximum force : 1.7462438925E-03 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 6.800 (sec) +Free energy per atom : -1.2472527931E+00 (Ha/atom) +Total free energy : -6.2362639654E+00 (Ha) +Band structure energy : -2.8470399952E+00 (Ha) +Exchange correlation energy : -2.4820376145E+00 (Ha) +Self and correction energy : -1.9379797768E+01 (Ha) +Entropy*kb*T : -1.2012497827E-06 (Ha) +Fermi level : -1.1794772980E-02 (Ha) +Average force : 7.9710868206E-04 (Ha/Bohr) +Maximum force : 1.7462682106E-03 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Relax time : 8.217 (sec) ===================================================================== Self Consistent Field (SCF#28) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472551931E+00 2.456E-04 2.117 -2 -1.2472552032E+00 1.710E-04 2.118 -3 -1.2472552249E+00 2.381E-05 1.995 -4 -1.2472552411E+00 1.121E-05 1.874 -5 -1.2472552478E+00 3.267E-06 1.889 +1 -1.2472551942E+00 2.455E-04 2.617 +2 -1.2472552043E+00 1.710E-04 2.617 +3 -1.2472552260E+00 2.381E-05 2.529 +4 -1.2472552421E+00 1.121E-05 2.448 +5 -1.2472552488E+00 3.267E-06 2.449 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472552478E+00 (Ha/atom) -Total free energy : -6.2362762390E+00 (Ha) -Band structure energy : -2.8471354640E+00 (Ha) -Exchange correlation energy : -2.4821122730E+00 (Ha) -Self and correction energy : -1.9380039650E+01 (Ha) -Entropy*kb*T : -1.1976319135E-06 (Ha) -Fermi level : -1.1796328897E-02 (Ha) -Average force : 8.2069324945E-04 (Ha/Bohr) -Maximum force : 1.7852805534E-03 (Ha/Bohr) -Time for force calculation : 0.382 (sec) -Relax time : 11.347 (sec) +Free energy per atom : -1.2472552488E+00 (Ha/atom) +Total free energy : -6.2362762442E+00 (Ha) +Band structure energy : -2.8471355092E+00 (Ha) +Exchange correlation energy : -2.4821123171E+00 (Ha) +Self and correction energy : -1.9380039740E+01 (Ha) +Entropy*kb*T : -1.1976314453E-06 (Ha) +Fermi level : -1.1796324305E-02 (Ha) +Average force : 8.2071016320E-04 (Ha/Bohr) +Maximum force : 1.7853055135E-03 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 13.648 (sec) ===================================================================== Self Consistent Field (SCF#28) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2428465918E+00 2.031E-01 2.767 -2 -1.2445598133E+00 1.363E-01 2.767 -3 -1.2452376591E+00 1.869E-02 2.697 -4 -1.2452496921E+00 8.814E-03 2.541 -5 -1.2452481259E+00 1.647E-03 2.521 -6 -1.2452478637E+00 2.736E-04 2.354 -7 -1.2452478304E+00 1.254E-04 2.146 -8 -1.2452479290E+00 2.837E-05 2.173 -9 -1.2452479133E+00 8.575E-06 1.909 -10 -1.2452479172E+00 3.375E-06 1.798 +1 -1.2428445713E+00 2.031E-01 2.992 +2 -1.2445581420E+00 1.364E-01 2.992 +3 -1.2452361307E+00 1.869E-02 2.983 +4 -1.2452481662E+00 8.816E-03 2.839 +5 -1.2452465984E+00 1.647E-03 2.832 +6 -1.2452463359E+00 2.737E-04 2.750 +7 -1.2452463025E+00 1.254E-04 2.595 +8 -1.2452464012E+00 2.837E-05 2.579 +9 -1.2452463856E+00 8.576E-06 2.458 +10 -1.2452463895E+00 3.376E-06 2.365 Total number of SCF: 10 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2452479172E+00 (Ha/atom) -Total free energy : -6.2262395860E+00 (Ha) -Band structure energy : -2.7882126599E+00 (Ha) -Exchange correlation energy : -2.4260379508E+00 (Ha) -Self and correction energy : -1.9399462230E+01 (Ha) -Entropy*kb*T : -1.0786083444E-06 (Ha) -Fermi level : -2.8475061261E-02 (Ha) -Average force : 2.2664392600E-02 (Ha/Bohr) -Maximum force : 3.7109229309E-02 (Ha/Bohr) -Time for force calculation : 0.388 (sec) -Relax time : 24.412 (sec) +Free energy per atom : -1.2452463895E+00 (Ha/atom) +Total free energy : -6.2262319476E+00 (Ha) +Band structure energy : -2.7881869181E+00 (Ha) +Exchange correlation energy : -2.4260146042E+00 (Ha) +Self and correction energy : -1.9399472954E+01 (Ha) +Entropy*kb*T : -1.0786805800E-06 (Ha) +Fermi level : -2.8483552235E-02 (Ha) +Average force : 2.2671405852E-02 (Ha/Bohr) +Maximum force : 3.7119957660E-02 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 27.958 (sec) ===================================================================== Self Consistent Field (SCF#28) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2469598932E+00 4.126E-03 2.526 -2 -1.2472554035E+00 1.625E-03 2.527 -3 -1.2472562042E+00 1.499E-03 2.344 -4 -1.2472561584E+00 1.237E-03 2.200 -5 -1.2472561649E+00 4.726E-04 2.320 -6 -1.2472561513E+00 2.879E-04 2.231 -7 -1.2472561584E+00 5.853E-05 2.215 -8 -1.2472561300E+00 1.981E-05 2.004 -9 -1.2472561171E+00 1.457E-05 1.740 -10 -1.2472561393E+00 7.233E-07 1.801 +1 -1.2469598199E+00 4.128E-03 2.864 +2 -1.2472554031E+00 1.626E-03 2.864 +3 -1.2472562040E+00 1.499E-03 2.774 +4 -1.2472561582E+00 1.237E-03 2.670 +5 -1.2472561646E+00 4.732E-04 2.764 +6 -1.2472561510E+00 2.884E-04 2.681 +7 -1.2472561580E+00 5.864E-05 2.656 +8 -1.2472561295E+00 1.984E-05 2.558 +9 -1.2472561168E+00 1.459E-05 2.388 +10 -1.2472561390E+00 7.218E-07 2.426 Total number of SCF: 10 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472561393E+00 (Ha/atom) -Total free energy : -6.2362806966E+00 (Ha) -Band structure energy : -2.8471668068E+00 (Ha) -Exchange correlation energy : -2.4821333530E+00 (Ha) -Self and correction energy : -1.9380124861E+01 (Ha) -Entropy*kb*T : -1.1964552988E-06 (Ha) -Fermi level : -1.1797844743E-02 (Ha) -Average force : 8.2719745737E-04 (Ha/Bohr) -Maximum force : 1.7943342617E-03 (Ha/Bohr) -Time for force calculation : 0.379 (sec) -Relax time : 22.939 (sec) +Free energy per atom : -1.2472561390E+00 (Ha/atom) +Total free energy : -6.2362806951E+00 (Ha) +Band structure energy : -2.8471668167E+00 (Ha) +Exchange correlation energy : -2.4821333677E+00 (Ha) +Self and correction energy : -1.9380124828E+01 (Ha) +Entropy*kb*T : -1.1964565097E-06 (Ha) +Fermi level : -1.1797838636E-02 (Ha) +Average force : 8.2720457455E-04 (Ha/Bohr) +Maximum force : 1.7943434455E-03 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 27.367 (sec) ===================================================================== Self Consistent Field (SCF#28) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2472611577E+00 1.797E-03 2.264 -2 -1.2472611582E+00 1.186E-03 2.265 -3 -1.2472612194E+00 1.379E-04 2.246 -4 -1.2472613222E+00 4.795E-05 2.149 -5 -1.2472612830E+00 1.710E-05 2.007 -6 -1.2472612891E+00 3.021E-06 1.893 +1 -1.2472611554E+00 1.797E-03 2.793 +2 -1.2472611558E+00 1.185E-03 2.794 +3 -1.2472612170E+00 1.379E-04 2.714 +4 -1.2472613198E+00 4.794E-05 2.594 +5 -1.2472612806E+00 1.710E-05 2.508 +6 -1.2472612867E+00 3.021E-06 2.448 Total number of SCF: 6 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472612891E+00 (Ha/atom) -Total free energy : -6.2363064455E+00 (Ha) -Band structure energy : -2.8472793437E+00 (Ha) -Exchange correlation energy : -2.4822217359E+00 (Ha) -Self and correction energy : -1.9380571838E+01 (Ha) -Entropy*kb*T : -1.1910538785E-06 (Ha) -Fermi level : -1.1805190776E-02 (Ha) -Average force : 8.6465421398E-04 (Ha/Bohr) -Maximum force : 1.8545450100E-03 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 13.997 (sec) +Free energy per atom : -1.2472612867E+00 (Ha/atom) +Total free energy : -6.2363064333E+00 (Ha) +Band structure energy : -2.8472793209E+00 (Ha) +Exchange correlation energy : -2.4822217295E+00 (Ha) +Self and correction energy : -1.9380571631E+01 (Ha) +Entropy*kb*T : -1.1910571565E-06 (Ha) +Fermi level : -1.1805179096E-02 (Ha) +Average force : 8.6464836744E-04 (Ha/Bohr) +Maximum force : 1.8545322797E-03 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 16.639 (sec) ===================================================================== Self Consistent Field (SCF#28) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2465111448E+00 9.088E-02 2.648 -2 -1.2469795175E+00 6.049E-02 2.649 -3 -1.2472196648E+00 7.549E-03 2.559 -4 -1.2472217522E+00 2.889E-03 2.403 -5 -1.2472219583E+00 1.185E-03 2.293 -6 -1.2472220065E+00 1.328E-04 2.286 -7 -1.2472220661E+00 5.114E-05 1.956 -8 -1.2472220621E+00 1.001E-05 1.951 -9 -1.2472220455E+00 2.379E-06 1.750 +1 -1.2465112043E+00 9.089E-02 3.006 +2 -1.2469795357E+00 6.050E-02 3.006 +3 -1.2472196518E+00 7.550E-03 2.898 +4 -1.2472217388E+00 2.889E-03 2.842 +5 -1.2472219448E+00 1.186E-03 2.753 +6 -1.2472219931E+00 1.328E-04 2.747 +7 -1.2472220527E+00 5.115E-05 2.519 +8 -1.2472220486E+00 1.001E-05 2.537 +9 -1.2472220320E+00 2.379E-06 2.350 Total number of SCF: 9 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472220455E+00 (Ha/atom) -Total free energy : -6.2361102273E+00 (Ha) -Band structure energy : -2.8336431993E+00 (Ha) -Exchange correlation energy : -2.4700435186E+00 (Ha) -Self and correction energy : -1.9389218827E+01 (Ha) -Entropy*kb*T : -1.1299649021E-06 (Ha) -Fermi level : -1.4731053935E-02 (Ha) -Average force : 5.3939171625E-03 (Ha/Bohr) -Maximum force : 7.4891315139E-03 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 21.239 (sec) +Free energy per atom : -1.2472220320E+00 (Ha/atom) +Total free energy : -6.2361101599E+00 (Ha) +Band structure energy : -2.8336414355E+00 (Ha) +Exchange correlation energy : -2.4700419091E+00 (Ha) +Self and correction energy : -1.9389220072E+01 (Ha) +Entropy*kb*T : -1.1299583236E-06 (Ha) +Fermi level : -1.4731397239E-02 (Ha) +Average force : 5.3945533184E-03 (Ha/Bohr) +Maximum force : 7.4900644719E-03 (Ha/Bohr) +Time for force calculation : 0.314 (sec) +Relax time : 25.256 (sec) ===================================================================== Self Consistent Field (SCF#28) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471085704E+00 1.663E-02 2.561 -2 -1.2472313523E+00 1.104E-02 2.562 -3 -1.2472816069E+00 3.333E-03 2.532 -4 -1.2472859037E+00 1.144E-03 2.333 -5 -1.2472861358E+00 2.542E-04 2.344 -6 -1.2472860771E+00 4.121E-05 2.096 -7 -1.2472860979E+00 2.028E-05 1.901 -8 -1.2472861193E+00 3.449E-06 1.815 +1 -1.2471085570E+00 1.663E-02 2.928 +2 -1.2472313451E+00 1.104E-02 2.928 +3 -1.2472815992E+00 3.333E-03 2.935 +4 -1.2472858962E+00 1.144E-03 2.767 +5 -1.2472861283E+00 2.542E-04 2.756 +6 -1.2472860695E+00 4.121E-05 2.595 +7 -1.2472860904E+00 2.029E-05 2.518 +8 -1.2472861118E+00 3.449E-06 2.399 Total number of SCF: 8 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2472861193E+00 (Ha/atom) -Total free energy : -6.2364305966E+00 (Ha) -Band structure energy : -2.8475972931E+00 (Ha) -Exchange correlation energy : -2.4824493243E+00 (Ha) -Self and correction energy : -1.9382654963E+01 (Ha) -Entropy*kb*T : -1.1842301063E-06 (Ha) -Fermi level : -1.1850415127E-02 (Ha) -Average force : 1.0048762970E-03 (Ha/Bohr) -Maximum force : 2.0761023663E-03 (Ha/Bohr) -Time for force calculation : 0.386 (sec) -Relax time : 19.022 (sec) +Free energy per atom : -1.2472861118E+00 (Ha/atom) +Total free energy : -6.2364305589E+00 (Ha) +Band structure energy : -2.8475972614E+00 (Ha) +Exchange correlation energy : -2.4824493193E+00 (Ha) +Self and correction energy : -1.9382654337E+01 (Ha) +Entropy*kb*T : -1.1842307744E-06 (Ha) +Fermi level : -1.1850388875E-02 (Ha) +Average force : 1.0048478801E-03 (Ha/Bohr) +Maximum force : 2.0760505278E-03 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 22.455 (sec) ===================================================================== Self Consistent Field (SCF#28) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473154780E+00 3.697E-03 2.406 -2 -1.2473169189E+00 2.441E-03 2.407 -3 -1.2473180477E+00 3.972E-04 2.311 -4 -1.2473180129E+00 1.148E-04 2.207 -5 -1.2473180219E+00 5.138E-05 2.095 -6 -1.2473180103E+00 4.996E-06 1.906 +1 -1.2473154682E+00 3.697E-03 2.858 +2 -1.2473169088E+00 2.441E-03 2.859 +3 -1.2473180373E+00 3.972E-04 2.744 +4 -1.2473180025E+00 1.148E-04 2.682 +5 -1.2473180115E+00 5.138E-05 2.629 +6 -1.2473179999E+00 4.996E-06 2.521 Total number of SCF: 6 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473180103E+00 (Ha/atom) -Total free energy : -6.2365900516E+00 (Ha) -Band structure energy : -2.8478141126E+00 (Ha) -Exchange correlation energy : -2.4825747406E+00 (Ha) -Self and correction energy : -1.9385400794E+01 (Ha) -Entropy*kb*T : -1.1771853836E-06 (Ha) -Fermi level : -1.1941540833E-02 (Ha) -Average force : 1.1761859112E-03 (Ha/Bohr) -Maximum force : 2.3495760794E-03 (Ha/Bohr) -Time for force calculation : 0.361 (sec) -Relax time : 14.244 (sec) +Free energy per atom : -1.2473179999E+00 (Ha/atom) +Total free energy : -6.2365899996E+00 (Ha) +Band structure energy : -2.8478141075E+00 (Ha) +Exchange correlation energy : -2.4825747670E+00 (Ha) +Self and correction energy : -1.9385399868E+01 (Ha) +Entropy*kb*T : -1.1771901078E-06 (Ha) +Fermi level : -1.1941487823E-02 (Ha) +Average force : 1.1761371986E-03 (Ha/Bohr) +Maximum force : 2.3494901707E-03 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Relax time : 17.008 (sec) ===================================================================== Self Consistent Field (SCF#29) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473226685E+00 5.398E-04 2.344 -2 -1.2473227083E+00 3.640E-04 2.345 -3 -1.2473227753E+00 7.226E-05 2.203 -4 -1.2473226657E+00 1.743E-05 1.989 -5 -1.2473226901E+00 8.490E-06 1.870 -6 -1.2473226747E+00 8.189E-07 1.792 +1 -1.2473226571E+00 5.397E-04 2.783 +2 -1.2473226969E+00 3.639E-04 2.783 +3 -1.2473227639E+00 7.224E-05 2.664 +4 -1.2473226544E+00 1.742E-05 2.529 +5 -1.2473226787E+00 8.488E-06 2.441 +6 -1.2473226634E+00 8.188E-07 2.383 Total number of SCF: 6 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473226747E+00 (Ha/atom) -Total free energy : -6.2366133737E+00 (Ha) -Band structure energy : -2.8478354092E+00 (Ha) -Exchange correlation energy : -2.4825809683E+00 (Ha) -Self and correction energy : -1.9385752378E+01 (Ha) -Entropy*kb*T : -1.1760947580E-06 (Ha) -Fermi level : -1.1940471349E-02 (Ha) -Average force : 1.0060735845E-03 (Ha/Bohr) -Maximum force : 1.9240418226E-03 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 13.571 (sec) +Free energy per atom : -1.2473226634E+00 (Ha/atom) +Total free energy : -6.2366133169E+00 (Ha) +Band structure energy : -2.8478354002E+00 (Ha) +Exchange correlation energy : -2.4825809938E+00 (Ha) +Self and correction energy : -1.9385751358E+01 (Ha) +Entropy*kb*T : -1.1761004814E-06 (Ha) +Fermi level : -1.1940413959E-02 (Ha) +Average force : 1.0060227798E-03 (Ha/Bohr) +Maximum force : 1.9239618492E-03 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 16.375 (sec) ===================================================================== Self Consistent Field (SCF#29) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2471687292E+00 1.032E-02 2.593 -2 -1.2473122990E+00 7.126E-03 2.594 -3 -1.2473481899E+00 1.960E-03 2.462 -4 -1.2473487908E+00 8.739E-04 2.324 -5 -1.2473490299E+00 1.791E-04 2.333 -6 -1.2473490179E+00 2.481E-05 1.990 -7 -1.2473490512E+00 1.474E-05 1.879 -8 -1.2473490586E+00 2.686E-06 1.887 +1 -1.2471687109E+00 1.032E-02 2.934 +2 -1.2473122830E+00 7.126E-03 2.934 +3 -1.2473481743E+00 1.960E-03 2.861 +4 -1.2473487752E+00 8.739E-04 2.761 +5 -1.2473490143E+00 1.791E-04 2.750 +6 -1.2473490023E+00 2.481E-05 2.512 +7 -1.2473490357E+00 1.474E-05 2.448 +8 -1.2473490430E+00 2.686E-06 2.443 Total number of SCF: 8 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473490586E+00 (Ha/atom) -Total free energy : -6.2367452931E+00 (Ha) -Band structure energy : -2.8478905106E+00 (Ha) -Exchange correlation energy : -2.4825700354E+00 (Ha) -Self and correction energy : -1.9388054158E+01 (Ha) -Entropy*kb*T : -1.1609367859E-06 (Ha) -Fermi level : -1.2027638438E-02 (Ha) -Average force : 7.2055792972E-04 (Ha/Bohr) -Maximum force : 1.0726389684E-03 (Ha/Bohr) -Time for force calculation : 0.380 (sec) -Relax time : 18.938 (sec) +Free energy per atom : -1.2473490430E+00 (Ha/atom) +Total free energy : -6.2367452151E+00 (Ha) +Band structure energy : -2.8478905113E+00 (Ha) +Exchange correlation energy : -2.4825700817E+00 (Ha) +Self and correction energy : -1.9388052673E+01 (Ha) +Entropy*kb*T : -1.1609426422E-06 (Ha) +Fermi level : -1.2027553175E-02 (Ha) +Average force : 7.2054001559E-04 (Ha/Bohr) +Maximum force : 1.0725542746E-03 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 22.292 (sec) ===================================================================== Self Consistent Field (SCF#29) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473493813E+00 1.576E-04 2.238 -2 -1.2473492899E+00 1.049E-04 2.239 -3 -1.2473492803E+00 3.009E-05 2.116 -4 -1.2473493212E+00 4.307E-06 1.883 +1 -1.2473493658E+00 1.576E-04 2.686 +2 -1.2473492744E+00 1.049E-04 2.687 +3 -1.2473492647E+00 3.010E-05 2.639 +4 -1.2473493057E+00 4.309E-06 2.433 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473493212E+00 (Ha/atom) -Total free energy : -6.2367466059E+00 (Ha) -Band structure energy : -2.8478898706E+00 (Ha) -Exchange correlation energy : -2.4825699210E+00 (Ha) -Self and correction energy : -1.9388085926E+01 (Ha) -Entropy*kb*T : -1.1608024156E-06 (Ha) -Fermi level : -1.2029822084E-02 (Ha) -Average force : 7.3365796260E-04 (Ha/Bohr) -Maximum force : 1.0902590392E-03 (Ha/Bohr) -Time for force calculation : 0.382 (sec) -Relax time : 9.721 (sec) +Free energy per atom : -1.2473493057E+00 (Ha/atom) +Total free energy : -6.2367465283E+00 (Ha) +Band structure energy : -2.8478898712E+00 (Ha) +Exchange correlation energy : -2.4825699679E+00 (Ha) +Self and correction energy : -1.9388084446E+01 (Ha) +Entropy*kb*T : -1.1608083409E-06 (Ha) +Fermi level : -1.2029736820E-02 (Ha) +Average force : 7.3364415019E-04 (Ha/Bohr) +Maximum force : 1.0901789615E-03 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 11.321 (sec) ===================================================================== Self Consistent Field (SCF#29) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473494041E+00 6.138E-06 1.918 -2 -1.2473493177E+00 4.089E-06 1.918 -3 -1.2473493433E+00 1.355E-06 1.792 +1 -1.2473493886E+00 6.139E-06 2.442 +2 -1.2473493022E+00 4.090E-06 2.442 +3 -1.2473493277E+00 1.356E-06 2.362 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473493433E+00 (Ha/atom) -Total free energy : -6.2367467163E+00 (Ha) -Band structure energy : -2.8478921977E+00 (Ha) -Exchange correlation energy : -2.4825693194E+00 (Ha) -Self and correction energy : -1.9388087021E+01 (Ha) -Entropy*kb*T : -1.1607991329E-06 (Ha) -Fermi level : -1.2030141683E-02 (Ha) -Average force : 7.3393345419E-04 (Ha/Bohr) -Maximum force : 1.0910710057E-03 (Ha/Bohr) -Time for force calculation : 0.380 (sec) -Relax time : 7.212 (sec) +Free energy per atom : -1.2473493277E+00 (Ha/atom) +Total free energy : -6.2367466387E+00 (Ha) +Band structure energy : -2.8478921991E+00 (Ha) +Exchange correlation energy : -2.4825693661E+00 (Ha) +Self and correction energy : -1.9388085541E+01 (Ha) +Entropy*kb*T : -1.1608050610E-06 (Ha) +Fermi level : -1.2030056493E-02 (Ha) +Average force : 7.3391965829E-04 (Ha/Bohr) +Maximum force : 1.0909911223E-03 (Ha/Bohr) +Time for force calculation : 0.317 (sec) +Relax time : 8.394 (sec) ===================================================================== Self Consistent Field (SCF#29) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473493984E+00 7.810E-07 1.767 -2 -1.2473493622E+00 5.994E-07 1.767 -3 -1.2473493252E+00 7.619E-07 1.649 +1 -1.2473493829E+00 7.812E-07 2.381 +2 -1.2473493466E+00 5.996E-07 2.382 +3 -1.2473493097E+00 7.621E-07 2.284 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473493252E+00 (Ha/atom) -Total free energy : -6.2367466260E+00 (Ha) -Band structure energy : -2.8478919702E+00 (Ha) -Exchange correlation energy : -2.4825691596E+00 (Ha) -Self and correction energy : -1.9388086432E+01 (Ha) -Entropy*kb*T : -1.1608021489E-06 (Ha) -Fermi level : -1.2030036189E-02 (Ha) -Average force : 7.3371413447E-04 (Ha/Bohr) -Maximum force : 1.0905308370E-03 (Ha/Bohr) -Time for force calculation : 0.385 (sec) -Relax time : 6.939 (sec) +Free energy per atom : -1.2473493097E+00 (Ha/atom) +Total free energy : -6.2367465484E+00 (Ha) +Band structure energy : -2.8478919716E+00 (Ha) +Exchange correlation energy : -2.4825692063E+00 (Ha) +Self and correction energy : -1.9388084953E+01 (Ha) +Entropy*kb*T : -1.1608080727E-06 (Ha) +Fermi level : -1.2029950992E-02 (Ha) +Average force : 7.3370029491E-04 (Ha/Bohr) +Maximum force : 1.0904508642E-03 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.264 (sec) ===================================================================== Self Consistent Field (SCF#29) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473493941E+00 4.798E-07 1.713 -2 -1.2473493996E+00 3.798E-07 1.714 -3 -1.2473493653E+00 5.092E-07 1.679 +1 -1.2473493786E+00 4.800E-07 2.297 +2 -1.2473493840E+00 3.799E-07 2.298 +3 -1.2473493497E+00 5.093E-07 2.341 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473493653E+00 (Ha/atom) -Total free energy : -6.2367468263E+00 (Ha) -Band structure energy : -2.8478917923E+00 (Ha) -Exchange correlation energy : -2.4825690451E+00 (Ha) -Self and correction energy : -1.9388085993E+01 (Ha) -Entropy*kb*T : -1.1608038537E-06 (Ha) -Fermi level : -1.2029990225E-02 (Ha) -Average force : 7.3362758790E-04 (Ha/Bohr) -Maximum force : 1.0900750498E-03 (Ha/Bohr) -Time for force calculation : 0.386 (sec) -Relax time : 6.955 (sec) +Free energy per atom : -1.2473493497E+00 (Ha/atom) +Total free energy : -6.2367467487E+00 (Ha) +Band structure energy : -2.8478917936E+00 (Ha) +Exchange correlation energy : -2.4825690918E+00 (Ha) +Self and correction energy : -1.9388084513E+01 (Ha) +Entropy*kb*T : -1.1608097781E-06 (Ha) +Fermi level : -1.2029905019E-02 (Ha) +Average force : 7.3361372435E-04 (Ha/Bohr) +Maximum force : 1.0899949762E-03 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.213 (sec) ===================================================================== Self Consistent Field (SCF#29) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473493928E+00 3.525E-07 1.689 -2 -1.2473494134E+00 2.829E-07 1.689 -3 -1.2473493681E+00 6.253E-07 1.672 +1 -1.2473493773E+00 3.525E-07 2.296 +2 -1.2473493978E+00 2.829E-07 2.296 +3 -1.2473493525E+00 6.252E-07 2.290 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473493681E+00 (Ha/atom) -Total free energy : -6.2367468403E+00 (Ha) -Band structure energy : -2.8478918686E+00 (Ha) -Exchange correlation energy : -2.4825689902E+00 (Ha) -Self and correction energy : -1.9388085855E+01 (Ha) -Entropy*kb*T : -1.1608044634E-06 (Ha) -Fermi level : -1.2029984668E-02 (Ha) -Average force : 7.3358610351E-04 (Ha/Bohr) -Maximum force : 1.0898519373E-03 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 6.839 (sec) +Free energy per atom : -1.2473493525E+00 (Ha/atom) +Total free energy : -6.2367467627E+00 (Ha) +Band structure energy : -2.8478918699E+00 (Ha) +Exchange correlation energy : -2.4825690369E+00 (Ha) +Self and correction energy : -1.9388084375E+01 (Ha) +Entropy*kb*T : -1.1608103881E-06 (Ha) +Fermi level : -1.2029899466E-02 (Ha) +Average force : 7.3357223134E-04 (Ha/Bohr) +Maximum force : 1.0897718575E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.166 (sec) ===================================================================== Self Consistent Field (SCF#30) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473518363E+00 2.872E-04 2.325 -2 -1.2473517737E+00 1.476E-04 2.326 -3 -1.2473517147E+00 3.861E-05 2.189 -4 -1.2473517926E+00 5.781E-06 1.963 -5 -1.2473518054E+00 2.867E-06 1.735 +1 -1.2473518209E+00 2.872E-04 2.761 +2 -1.2473517583E+00 1.476E-04 2.762 +3 -1.2473516993E+00 3.862E-05 2.651 +4 -1.2473517772E+00 5.781E-06 2.554 +5 -1.2473517901E+00 2.867E-06 2.401 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473518054E+00 (Ha/atom) -Total free energy : -6.2367590271E+00 (Ha) -Band structure energy : -2.8479012118E+00 (Ha) -Exchange correlation energy : -2.4825729875E+00 (Ha) -Self and correction energy : -1.9388303789E+01 (Ha) -Entropy*kb*T : -1.1604039379E-06 (Ha) -Fermi level : -1.2029330759E-02 (Ha) -Average force : 7.3427307145E-04 (Ha/Bohr) -Maximum force : 1.0914730116E-03 (Ha/Bohr) -Time for force calculation : 0.383 (sec) -Relax time : 11.706 (sec) +Free energy per atom : -1.2473517901E+00 (Ha/atom) +Total free energy : -6.2367589503E+00 (Ha) +Band structure energy : -2.8479012083E+00 (Ha) +Exchange correlation energy : -2.4825730287E+00 (Ha) +Self and correction energy : -1.9388302316E+01 (Ha) +Entropy*kb*T : -1.1604103956E-06 (Ha) +Fermi level : -1.2029246544E-02 (Ha) +Average force : 7.3426524526E-04 (Ha/Bohr) +Maximum force : 1.0914017663E-03 (Ha/Bohr) +Time for force calculation : 0.316 (sec) +Relax time : 13.995 (sec) ===================================================================== Self Consistent Field (SCF#30) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473208084E+00 1.173E-02 2.499 -2 -1.2473490914E+00 7.836E-03 2.500 -3 -1.2473755160E+00 2.188E-03 2.411 -4 -1.2473769357E+00 3.362E-04 2.363 -5 -1.2473769539E+00 1.492E-04 1.953 -6 -1.2473769200E+00 2.393E-05 1.988 -7 -1.2473769339E+00 7.599E-06 1.874 -8 -1.2473769467E+00 2.003E-06 1.769 +1 -1.2473208132E+00 1.173E-02 2.993 +2 -1.2473490971E+00 7.836E-03 2.993 +3 -1.2473755216E+00 2.188E-03 2.844 +4 -1.2473769413E+00 3.362E-04 2.767 +5 -1.2473769595E+00 1.492E-04 2.507 +6 -1.2473769255E+00 2.393E-05 2.498 +7 -1.2473769395E+00 7.599E-06 2.483 +8 -1.2473769523E+00 2.003E-06 2.344 Total number of SCF: 8 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473769467E+00 (Ha/atom) -Total free energy : -6.2368847337E+00 (Ha) -Band structure energy : -2.8475904565E+00 (Ha) -Exchange correlation energy : -2.4820882248E+00 (Ha) -Self and correction energy : -1.9390355204E+01 (Ha) -Entropy*kb*T : -1.1509997800E-06 (Ha) -Fermi level : -1.2153394516E-02 (Ha) -Average force : 8.6364273236E-04 (Ha/Bohr) -Maximum force : 1.9597668669E-03 (Ha/Bohr) -Time for force calculation : 0.382 (sec) -Relax time : 18.337 (sec) +Free energy per atom : -1.2473769523E+00 (Ha/atom) +Total free energy : -6.2368847617E+00 (Ha) +Band structure energy : -2.8475902531E+00 (Ha) +Exchange correlation energy : -2.4820880205E+00 (Ha) +Self and correction energy : -1.9390355884E+01 (Ha) +Entropy*kb*T : -1.1510045185E-06 (Ha) +Fermi level : -1.2153412337E-02 (Ha) +Average force : 8.6393997725E-04 (Ha/Bohr) +Maximum force : 1.9604907466E-03 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 21.989 (sec) ===================================================================== Self Consistent Field (SCF#30) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473821934E+00 2.000E-03 2.434 -2 -1.2473831115E+00 1.340E-03 2.435 -3 -1.2473840054E+00 3.616E-04 2.308 -4 -1.2473840845E+00 6.387E-05 2.199 -5 -1.2473840974E+00 2.949E-05 1.975 -6 -1.2473840751E+00 3.894E-06 1.842 +1 -1.2473821967E+00 2.001E-03 2.838 +2 -1.2473831157E+00 1.341E-03 2.839 +3 -1.2473840105E+00 3.618E-04 2.747 +4 -1.2473840896E+00 6.390E-05 2.651 +5 -1.2473841026E+00 2.951E-05 2.493 +6 -1.2473840802E+00 3.896E-06 2.470 Total number of SCF: 6 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473840751E+00 (Ha/atom) -Total free energy : -6.2369203755E+00 (Ha) -Band structure energy : -2.8477553581E+00 (Ha) -Exchange correlation energy : -2.4822670987E+00 (Ha) -Self and correction energy : -1.9391111869E+01 (Ha) -Entropy*kb*T : -1.1565707078E-06 (Ha) -Fermi level : -1.2107839999E-02 (Ha) -Average force : 8.1906728463E-04 (Ha/Bohr) -Maximum force : 1.8035355352E-03 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 14.177 (sec) +Free energy per atom : -1.2473840802E+00 (Ha/atom) +Total free energy : -6.2369204010E+00 (Ha) +Band structure energy : -2.8477552728E+00 (Ha) +Exchange correlation energy : -2.4822670294E+00 (Ha) +Self and correction energy : -1.9391112498E+01 (Ha) +Entropy*kb*T : -1.1565758318E-06 (Ha) +Fermi level : -1.2107815163E-02 (Ha) +Average force : 8.1926681056E-04 (Ha/Bohr) +Maximum force : 1.8040683260E-03 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 16.808 (sec) ===================================================================== Self Consistent Field (SCF#30) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473837231E+00 1.549E-04 2.175 -2 -1.2473837263E+00 1.039E-04 2.176 -3 -1.2473837487E+00 2.761E-05 2.135 -4 -1.2473837088E+00 4.850E-06 1.845 +1 -1.2473837281E+00 1.551E-04 2.726 +2 -1.2473837314E+00 1.040E-04 2.726 +3 -1.2473837538E+00 2.764E-05 2.615 +4 -1.2473837138E+00 4.856E-06 2.478 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473837088E+00 (Ha/atom) -Total free energy : -6.2369185439E+00 (Ha) -Band structure energy : -2.8477503619E+00 (Ha) -Exchange correlation energy : -2.4822530692E+00 (Ha) -Self and correction energy : -1.9391071564E+01 (Ha) -Entropy*kb*T : -1.1562608979E-06 (Ha) -Fermi level : -1.2111615049E-02 (Ha) -Average force : 8.2292867321E-04 (Ha/Bohr) -Maximum force : 1.8204411251E-03 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 9.542 (sec) +Free energy per atom : -1.2473837138E+00 (Ha/atom) +Total free energy : -6.2369185692E+00 (Ha) +Band structure energy : -2.8477502652E+00 (Ha) +Exchange correlation energy : -2.4822529781E+00 (Ha) +Self and correction energy : -1.9391072183E+01 (Ha) +Entropy*kb*T : -1.1562658552E-06 (Ha) +Fermi level : -1.2111596378E-02 (Ha) +Average force : 8.2313790913E-04 (Ha/Bohr) +Maximum force : 1.8210041796E-03 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 11.378 (sec) ===================================================================== Self Consistent Field (SCF#30) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473836686E+00 2.648E-06 1.741 -2 -1.2473836543E+00 1.590E-06 1.741 -3 -1.2473836498E+00 5.894E-07 1.620 +1 -1.2473836737E+00 2.650E-06 2.375 +2 -1.2473836595E+00 1.591E-06 2.376 +3 -1.2473836549E+00 5.893E-07 2.320 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473836498E+00 (Ha/atom) -Total free energy : -6.2369182488E+00 (Ha) -Band structure energy : -2.8477434051E+00 (Ha) -Exchange correlation energy : -2.4822516738E+00 (Ha) -Self and correction energy : -1.9391063124E+01 (Ha) -Entropy*kb*T : -1.1561951627E-06 (Ha) -Fermi level : -1.2111819900E-02 (Ha) -Average force : 8.2300125906E-04 (Ha/Bohr) -Maximum force : 1.8206797864E-03 (Ha/Bohr) -Time for force calculation : 0.363 (sec) -Relax time : 6.755 (sec) +Free energy per atom : -1.2473836549E+00 (Ha/atom) +Total free energy : -6.2369182746E+00 (Ha) +Band structure energy : -2.8477433017E+00 (Ha) +Exchange correlation energy : -2.4822515832E+00 (Ha) +Self and correction energy : -1.9391063750E+01 (Ha) +Entropy*kb*T : -1.1562001552E-06 (Ha) +Fermi level : -1.2111801070E-02 (Ha) +Average force : 8.2321014132E-04 (Ha/Bohr) +Maximum force : 1.8212417143E-03 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 8.262 (sec) ===================================================================== Self Consistent Field (SCF#30) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473837042E+00 3.757E-06 1.733 -2 -1.2473836908E+00 2.629E-06 1.734 -3 -1.2473836668E+00 2.861E-07 1.583 +1 -1.2473837093E+00 3.752E-06 2.339 +2 -1.2473836959E+00 2.626E-06 2.340 +3 -1.2473836719E+00 2.863E-07 2.276 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473836668E+00 (Ha/atom) -Total free energy : -6.2369183341E+00 (Ha) -Band structure energy : -2.8477453248E+00 (Ha) -Exchange correlation energy : -2.4822529235E+00 (Ha) -Self and correction energy : -1.9391067128E+01 (Ha) -Entropy*kb*T : -1.1562262940E-06 (Ha) -Fermi level : -1.2111611467E-02 (Ha) -Average force : 8.2273316593E-04 (Ha/Bohr) -Maximum force : 1.8194441756E-03 (Ha/Bohr) -Time for force calculation : 0.365 (sec) -Relax time : 6.710 (sec) +Free energy per atom : -1.2473836719E+00 (Ha/atom) +Total free energy : -6.2369183594E+00 (Ha) +Band structure energy : -2.8477452230E+00 (Ha) +Exchange correlation energy : -2.4822528334E+00 (Ha) +Self and correction energy : -1.9391067751E+01 (Ha) +Entropy*kb*T : -1.1562312641E-06 (Ha) +Fermi level : -1.2111592620E-02 (Ha) +Average force : 8.2294165358E-04 (Ha/Bohr) +Maximum force : 1.8200052060E-03 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.185 (sec) ===================================================================== Self Consistent Field (SCF#30) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473836963E+00 2.487E-07 1.666 -2 -1.2473837022E+00 1.941E-07 1.667 -3 -1.2473837076E+00 9.066E-08 1.525 +1 -1.2473837014E+00 2.488E-07 2.292 +2 -1.2473837073E+00 1.942E-07 2.293 +3 -1.2473837127E+00 9.064E-08 2.222 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473837076E+00 (Ha/atom) -Total free energy : -6.2369185380E+00 (Ha) -Band structure energy : -2.8477447217E+00 (Ha) -Exchange correlation energy : -2.4822526093E+00 (Ha) -Self and correction energy : -1.9391066218E+01 (Ha) -Entropy*kb*T : -1.1562191563E-06 (Ha) -Fermi level : -1.2111657875E-02 (Ha) -Average force : 8.2283244044E-04 (Ha/Bohr) -Maximum force : 1.8198171211E-03 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 6.635 (sec) +Free energy per atom : -1.2473837127E+00 (Ha/atom) +Total free energy : -6.2369185634E+00 (Ha) +Band structure energy : -2.8477446199E+00 (Ha) +Exchange correlation energy : -2.4822525192E+00 (Ha) +Self and correction energy : -1.9391066842E+01 (Ha) +Entropy*kb*T : -1.1562241328E-06 (Ha) +Fermi level : -1.2111639018E-02 (Ha) +Average force : 8.2304109350E-04 (Ha/Bohr) +Maximum force : 1.8203782713E-03 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.125 (sec) ===================================================================== Self Consistent Field (SCF#31) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473843486E+00 2.141E-04 2.125 -2 -1.2473842872E+00 1.495E-04 2.126 -3 -1.2473842924E+00 2.162E-05 2.104 -4 -1.2473843610E+00 7.139E-06 1.827 -5 -1.2473844020E+00 2.656E-06 1.675 +1 -1.2473843540E+00 2.141E-04 2.648 +2 -1.2473842926E+00 1.495E-04 2.648 +3 -1.2473842979E+00 2.162E-05 2.617 +4 -1.2473843664E+00 7.142E-06 2.440 +5 -1.2473844075E+00 2.656E-06 2.360 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473844020E+00 (Ha/atom) -Total free energy : -6.2369220099E+00 (Ha) -Band structure energy : -2.8477874647E+00 (Ha) -Exchange correlation energy : -2.4822992849E+00 (Ha) -Self and correction energy : -1.9391086396E+01 (Ha) -Entropy*kb*T : -1.1569839046E-06 (Ha) -Fermi level : -1.2084848726E-02 (Ha) -Average force : 6.7964765933E-04 (Ha/Bohr) -Maximum force : 1.4563919908E-03 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 11.085 (sec) +Free energy per atom : -1.2473844075E+00 (Ha/atom) +Total free energy : -6.2369220373E+00 (Ha) +Band structure energy : -2.8477873733E+00 (Ha) +Exchange correlation energy : -2.4822992063E+00 (Ha) +Self and correction energy : -1.9391087030E+01 (Ha) +Entropy*kb*T : -1.1569891278E-06 (Ha) +Fermi level : -1.2084821354E-02 (Ha) +Average force : 6.7979554445E-04 (Ha/Bohr) +Maximum force : 1.4568315540E-03 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 13.638 (sec) ===================================================================== Self Consistent Field (SCF#31) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473858750E+00 2.978E-04 2.085 -2 -1.2473861710E+00 2.084E-04 2.086 -3 -1.2473864133E+00 1.926E-05 2.065 -4 -1.2473864410E+00 5.384E-06 1.737 -5 -1.2473864615E+00 1.376E-06 1.734 +1 -1.2473858813E+00 2.977E-04 2.618 +2 -1.2473861772E+00 2.084E-04 2.619 +3 -1.2473864195E+00 1.927E-05 2.589 +4 -1.2473864472E+00 5.384E-06 2.350 +5 -1.2473864677E+00 1.376E-06 2.351 Total number of SCF: 5 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473864615E+00 (Ha/atom) -Total free energy : -6.2369323073E+00 (Ha) -Band structure energy : -2.8479857477E+00 (Ha) -Exchange correlation energy : -2.4824987699E+00 (Ha) -Self and correction energy : -1.9391176595E+01 (Ha) -Entropy*kb*T : -1.1593859274E-06 (Ha) -Fermi level : -1.1998868004E-02 (Ha) -Average force : 3.3098057260E-04 (Ha/Bohr) -Maximum force : 5.0580037373E-04 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 10.973 (sec) +Free energy per atom : -1.2473864677E+00 (Ha/atom) +Total free energy : -6.2369323383E+00 (Ha) +Band structure energy : -2.8479856820E+00 (Ha) +Exchange correlation energy : -2.4824987149E+00 (Ha) +Self and correction energy : -1.9391177266E+01 (Ha) +Entropy*kb*T : -1.1593915024E-06 (Ha) +Fermi level : -1.1998828185E-02 (Ha) +Average force : 3.3091067290E-04 (Ha/Bohr) +Maximum force : 5.0574563091E-04 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 13.491 (sec) ===================================================================== Self Consistent Field (SCF#31) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473864831E+00 1.130E-06 1.694 -2 -1.2473864658E+00 7.693E-07 1.695 -3 -1.2473864423E+00 2.691E-07 1.618 +1 -1.2473864893E+00 1.130E-06 2.330 +2 -1.2473864720E+00 7.693E-07 2.331 +3 -1.2473864485E+00 2.691E-07 2.269 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473864423E+00 (Ha/atom) -Total free energy : -6.2369322113E+00 (Ha) -Band structure energy : -2.8479885760E+00 (Ha) -Exchange correlation energy : -2.4824969946E+00 (Ha) -Self and correction energy : -1.9391176062E+01 (Ha) -Entropy*kb*T : -1.1593788647E-06 (Ha) -Fermi level : -1.1999620828E-02 (Ha) -Average force : 3.2870320530E-04 (Ha/Bohr) -Maximum force : 5.0176434219E-04 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 6.766 (sec) +Free energy per atom : -1.2473864485E+00 (Ha/atom) +Total free energy : -6.2369322424E+00 (Ha) +Band structure energy : -2.8479885091E+00 (Ha) +Exchange correlation energy : -2.4824969396E+00 (Ha) +Self and correction energy : -1.9391176734E+01 (Ha) +Entropy*kb*T : -1.1593844383E-06 (Ha) +Fermi level : -1.1999580918E-02 (Ha) +Average force : 3.2863328176E-04 (Ha/Bohr) +Maximum force : 5.0170807911E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.154 (sec) ===================================================================== Self Consistent Field (SCF#31) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473864837E+00 2.652E-07 1.653 -2 -1.2473865000E+00 2.132E-07 1.654 -3 -1.2473864520E+00 4.812E-07 1.640 +1 -1.2473864899E+00 2.652E-07 2.308 +2 -1.2473865062E+00 2.132E-07 2.309 +3 -1.2473864582E+00 4.811E-07 2.273 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473864520E+00 (Ha/atom) -Total free energy : -6.2369322601E+00 (Ha) -Band structure energy : -2.8479885693E+00 (Ha) -Exchange correlation energy : -2.4824969559E+00 (Ha) -Self and correction energy : -1.9391176111E+01 (Ha) -Entropy*kb*T : -1.1593795566E-06 (Ha) -Fermi level : -1.1999567807E-02 (Ha) -Average force : 3.2884034121E-04 (Ha/Bohr) -Maximum force : 5.0193688023E-04 (Ha/Bohr) -Time for force calculation : 0.389 (sec) -Relax time : 6.818 (sec) +Free energy per atom : -1.2473864582E+00 (Ha/atom) +Total free energy : -6.2369322911E+00 (Ha) +Band structure energy : -2.8479885024E+00 (Ha) +Exchange correlation energy : -2.4824969009E+00 (Ha) +Self and correction energy : -1.9391176782E+01 (Ha) +Entropy*kb*T : -1.1593851315E-06 (Ha) +Fermi level : -1.1999527890E-02 (Ha) +Average force : 3.2877038241E-04 (Ha/Bohr) +Maximum force : 5.0188068732E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.182 (sec) ===================================================================== Self Consistent Field (SCF#31) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473864839E+00 4.869E-07 1.678 -2 -1.2473865130E+00 3.813E-07 1.679 -3 -1.2473864627E+00 7.887E-07 1.626 +1 -1.2473864901E+00 4.868E-07 2.311 +2 -1.2473865192E+00 3.812E-07 2.312 +3 -1.2473864689E+00 7.886E-07 2.283 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473864627E+00 (Ha/atom) -Total free energy : -6.2369323133E+00 (Ha) -Band structure energy : -2.8479885742E+00 (Ha) -Exchange correlation energy : -2.4824969383E+00 (Ha) -Self and correction energy : -1.9391176120E+01 (Ha) -Entropy*kb*T : -1.1593796639E-06 (Ha) -Fermi level : -1.1999560740E-02 (Ha) -Average force : 3.2885570147E-04 (Ha/Bohr) -Maximum force : 5.0192669822E-04 (Ha/Bohr) -Time for force calculation : 0.415 (sec) -Relax time : 7.267 (sec) +Free energy per atom : -1.2473864689E+00 (Ha/atom) +Total free energy : -6.2369323443E+00 (Ha) +Band structure energy : -2.8479885073E+00 (Ha) +Exchange correlation energy : -2.4824968833E+00 (Ha) +Self and correction energy : -1.9391176791E+01 (Ha) +Entropy*kb*T : -1.1593852381E-06 (Ha) +Fermi level : -1.1999520823E-02 (Ha) +Average force : 3.2878572901E-04 (Ha/Bohr) +Maximum force : 5.0187052281E-04 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Relax time : 8.165 (sec) ===================================================================== Self Consistent Field (SCF#32) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473866463E+00 6.155E-05 1.990 -2 -1.2473865893E+00 3.878E-05 1.991 -3 -1.2473865799E+00 7.802E-06 1.877 -4 -1.2473865737E+00 1.906E-06 1.745 +1 -1.2473866525E+00 6.154E-05 2.561 +2 -1.2473865955E+00 3.877E-05 2.562 +3 -1.2473865861E+00 7.801E-06 2.484 +4 -1.2473865798E+00 1.906E-06 2.409 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473865737E+00 (Ha/atom) -Total free energy : -6.2369328683E+00 (Ha) -Band structure energy : -2.8480177675E+00 (Ha) -Exchange correlation energy : -2.4825272242E+00 (Ha) -Self and correction energy : -1.9391184126E+01 (Ha) -Entropy*kb*T : -1.1595072409E-06 (Ha) -Fermi level : -1.1991255374E-02 (Ha) -Average force : 3.1923740772E-04 (Ha/Bohr) -Maximum force : 4.8027761295E-04 (Ha/Bohr) -Time for force calculation : 0.378 (sec) -Relax time : 9.042 (sec) +Free energy per atom : -1.2473865798E+00 (Ha/atom) +Total free energy : -6.2369328991E+00 (Ha) +Band structure energy : -2.8480177050E+00 (Ha) +Exchange correlation energy : -2.4825271744E+00 (Ha) +Self and correction energy : -1.9391184798E+01 (Ha) +Entropy*kb*T : -1.1595127241E-06 (Ha) +Fermi level : -1.1991216797E-02 (Ha) +Average force : 3.1916862821E-04 (Ha/Bohr) +Maximum force : 4.8022125414E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 11.010 (sec) ===================================================================== Self Consistent Field (SCF#32) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473909462E+00 1.115E-04 2.070 -2 -1.2473910339E+00 6.792E-05 2.071 -3 -1.2473910369E+00 3.972E-05 1.910 -4 -1.2473910387E+00 4.390E-06 1.910 +1 -1.2473909515E+00 1.115E-04 2.554 +2 -1.2473910392E+00 6.792E-05 2.554 +3 -1.2473910422E+00 3.971E-05 2.437 +4 -1.2473910441E+00 4.389E-06 2.434 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473910387E+00 (Ha/atom) -Total free energy : -6.2369551937E+00 (Ha) -Band structure energy : -2.8489111658E+00 (Ha) -Exchange correlation energy : -2.4834295499E+00 (Ha) -Self and correction energy : -1.9391437635E+01 (Ha) -Entropy*kb*T : -1.1614077106E-06 (Ha) -Fermi level : -1.1776582367E-02 (Ha) -Average force : 2.6581558551E-04 (Ha/Bohr) -Maximum force : 3.2540566804E-04 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 9.352 (sec) +Free energy per atom : -1.2473910441E+00 (Ha/atom) +Total free energy : -6.2369552203E+00 (Ha) +Band structure energy : -2.8489111431E+00 (Ha) +Exchange correlation energy : -2.4834295428E+00 (Ha) +Self and correction energy : -1.9391438302E+01 (Ha) +Entropy*kb*T : -1.1614111845E-06 (Ha) +Fermi level : -1.1776583743E-02 (Ha) +Average force : 2.6581669048E-04 (Ha/Bohr) +Maximum force : 3.2542826864E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 10.997 (sec) ===================================================================== Self Consistent Field (SCF#32) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473910310E+00 6.834E-06 1.852 -2 -1.2473909968E+00 4.757E-06 1.853 -3 -1.2473909871E+00 1.367E-06 1.815 +1 -1.2473910363E+00 6.835E-06 2.440 +2 -1.2473910021E+00 4.757E-06 2.441 +3 -1.2473909925E+00 1.368E-06 2.350 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473909871E+00 (Ha/atom) -Total free energy : -6.2369549357E+00 (Ha) -Band structure energy : -2.8488902557E+00 (Ha) -Exchange correlation energy : -2.4834101224E+00 (Ha) -Self and correction energy : -1.9391432120E+01 (Ha) -Entropy*kb*T : -1.1614065022E-06 (Ha) -Fermi level : -1.1779909875E-02 (Ha) -Average force : 2.6091519762E-04 (Ha/Bohr) -Maximum force : 3.2407894537E-04 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 7.167 (sec) +Free energy per atom : -1.2473909925E+00 (Ha/atom) +Total free energy : -6.2369549625E+00 (Ha) +Band structure energy : -2.8488902328E+00 (Ha) +Exchange correlation energy : -2.4834101139E+00 (Ha) +Self and correction energy : -1.9391432787E+01 (Ha) +Entropy*kb*T : -1.1614099878E-06 (Ha) +Fermi level : -1.1779911265E-02 (Ha) +Average force : 2.6091620489E-04 (Ha/Bohr) +Maximum force : 3.2409918241E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.355 (sec) ===================================================================== Self Consistent Field (SCF#32) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473910519E+00 1.200E-06 1.813 -2 -1.2473910422E+00 8.065E-07 1.814 -3 -1.2473910159E+00 3.998E-07 1.685 +1 -1.2473910573E+00 1.200E-06 2.352 +2 -1.2473910475E+00 8.070E-07 2.353 +3 -1.2473910212E+00 4.003E-07 2.266 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473910159E+00 (Ha/atom) -Total free energy : -6.2369550793E+00 (Ha) -Band structure energy : -2.8488944522E+00 (Ha) -Exchange correlation energy : -2.4834138579E+00 (Ha) -Self and correction energy : -1.9391433234E+01 (Ha) -Entropy*kb*T : -1.1614066850E-06 (Ha) -Fermi level : -1.1779221301E-02 (Ha) -Average force : 2.6233330550E-04 (Ha/Bohr) -Maximum force : 3.2464602215E-04 (Ha/Bohr) -Time for force calculation : 0.376 (sec) -Relax time : 7.013 (sec) +Free energy per atom : -1.2473910212E+00 (Ha/atom) +Total free energy : -6.2369551060E+00 (Ha) +Band structure energy : -2.8488944293E+00 (Ha) +Exchange correlation energy : -2.4834138489E+00 (Ha) +Self and correction energy : -1.9391433901E+01 (Ha) +Entropy*kb*T : -1.1614101700E-06 (Ha) +Fermi level : -1.1779222852E-02 (Ha) +Average force : 2.6233440629E-04 (Ha/Bohr) +Maximum force : 3.2466666729E-04 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 8.225 (sec) ===================================================================== Self Consistent Field (SCF#32) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473910550E+00 1.092E-06 1.703 -2 -1.2473910670E+00 7.676E-07 1.704 -3 -1.2473910957E+00 1.711E-08 1.639 +1 -1.2473910603E+00 1.092E-06 2.294 +2 -1.2473910723E+00 7.674E-07 2.294 +3 -1.2473911011E+00 1.711E-08 2.244 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473910957E+00 (Ha/atom) -Total free energy : -6.2369554787E+00 (Ha) -Band structure energy : -2.8488944842E+00 (Ha) -Exchange correlation energy : -2.4834145591E+00 (Ha) -Self and correction energy : -1.9391433446E+01 (Ha) -Entropy*kb*T : -1.1614068815E-06 (Ha) -Fermi level : -1.1779029821E-02 (Ha) -Average force : 2.6258612764E-04 (Ha/Bohr) -Maximum force : 3.2469544039E-04 (Ha/Bohr) -Time for force calculation : 0.379 (sec) -Relax time : 6.862 (sec) +Free energy per atom : -1.2473911011E+00 (Ha/atom) +Total free energy : -6.2369555054E+00 (Ha) +Band structure energy : -2.8488944610E+00 (Ha) +Exchange correlation energy : -2.4834145499E+00 (Ha) +Self and correction energy : -1.9391434113E+01 (Ha) +Entropy*kb*T : -1.1614103577E-06 (Ha) +Fermi level : -1.1779031415E-02 (Ha) +Average force : 2.6258733992E-04 (Ha/Bohr) +Maximum force : 3.2471615670E-04 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 8.105 (sec) ===================================================================== Self Consistent Field (SCF#32) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473910555E+00 1.870E-07 1.685 -2 -1.2473910427E+00 1.501E-07 1.686 -3 -1.2473909846E+00 1.821E-08 1.563 +1 -1.2473910609E+00 1.869E-07 2.323 +2 -1.2473910480E+00 1.500E-07 2.323 +3 -1.2473909899E+00 1.820E-08 2.223 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473909846E+00 (Ha/atom) -Total free energy : -6.2369549229E+00 (Ha) -Band structure energy : -2.8488954232E+00 (Ha) -Exchange correlation energy : -2.4834148144E+00 (Ha) -Self and correction energy : -1.9391433483E+01 (Ha) -Entropy*kb*T : -1.1614068561E-06 (Ha) -Fermi level : -1.1779069235E-02 (Ha) -Average force : 2.6266122810E-04 (Ha/Bohr) -Maximum force : 3.2476245659E-04 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 6.672 (sec) +Free energy per atom : -1.2473909899E+00 (Ha/atom) +Total free energy : -6.2369549497E+00 (Ha) +Band structure energy : -2.8488953998E+00 (Ha) +Exchange correlation energy : -2.4834148052E+00 (Ha) +Self and correction energy : -1.9391434150E+01 (Ha) +Entropy*kb*T : -1.1614103366E-06 (Ha) +Fermi level : -1.1779070813E-02 (Ha) +Average force : 2.6266235344E-04 (Ha/Bohr) +Maximum force : 3.2478316739E-04 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.096 (sec) ===================================================================== Self Consistent Field (SCF#32) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473910554E+00 3.371E-07 1.670 -2 -1.2473910753E+00 2.628E-07 1.670 -3 -1.2473910307E+00 5.520E-07 1.622 +1 -1.2473910607E+00 3.370E-07 2.308 +2 -1.2473910806E+00 2.627E-07 2.308 +3 -1.2473910361E+00 5.519E-07 2.283 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473910307E+00 (Ha/atom) -Total free energy : -6.2369551537E+00 (Ha) -Band structure energy : -2.8488952881E+00 (Ha) -Exchange correlation energy : -2.4834146050E+00 (Ha) -Self and correction energy : -1.9391433471E+01 (Ha) -Entropy*kb*T : -1.1614068824E-06 (Ha) -Fermi level : -1.1779061771E-02 (Ha) -Average force : 2.6277338581E-04 (Ha/Bohr) -Maximum force : 3.2488439742E-04 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 6.768 (sec) +Free energy per atom : -1.2473910361E+00 (Ha/atom) +Total free energy : -6.2369551804E+00 (Ha) +Band structure energy : -2.8488952648E+00 (Ha) +Exchange correlation energy : -2.4834145958E+00 (Ha) +Self and correction energy : -1.9391434138E+01 (Ha) +Entropy*kb*T : -1.1614103630E-06 (Ha) +Fermi level : -1.1779063365E-02 (Ha) +Average force : 2.6277447062E-04 (Ha/Bohr) +Maximum force : 3.2490507152E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.148 (sec) ===================================================================== Self Consistent Field (SCF#33) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473909196E+00 1.030E-04 2.168 -2 -1.2473909097E+00 5.051E-05 2.169 -3 -1.2473909297E+00 1.369E-05 2.008 -4 -1.2473909372E+00 2.395E-06 1.780 +1 -1.2473909250E+00 1.030E-04 2.693 +2 -1.2473909151E+00 5.051E-05 2.694 +3 -1.2473909350E+00 1.369E-05 2.554 +4 -1.2473909426E+00 2.395E-06 2.402 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473909372E+00 (Ha/atom) -Total free energy : -6.2369546862E+00 (Ha) -Band structure energy : -2.8488558392E+00 (Ha) -Exchange correlation energy : -2.4833729651E+00 (Ha) -Self and correction energy : -1.9391418350E+01 (Ha) -Entropy*kb*T : -1.1615013678E-06 (Ha) -Fermi level : -1.1782788251E-02 (Ha) -Average force : 2.4498202159E-04 (Ha/Bohr) -Maximum force : 3.0179349574E-04 (Ha/Bohr) -Time for force calculation : 0.370 (sec) -Relax time : 9.437 (sec) +Free energy per atom : -1.2473909426E+00 (Ha/atom) +Total free energy : -6.2369547130E+00 (Ha) +Band structure energy : -2.8488558269E+00 (Ha) +Exchange correlation energy : -2.4833729684E+00 (Ha) +Self and correction energy : -1.9391419019E+01 (Ha) +Entropy*kb*T : -1.1615048490E-06 (Ha) +Fermi level : -1.1782787409E-02 (Ha) +Average force : 2.4498630240E-04 (Ha/Bohr) +Maximum force : 3.0181563505E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 11.247 (sec) ===================================================================== Self Consistent Field (SCF#33) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887021E+00 7.822E-05 2.006 -2 -1.2473886986E+00 5.314E-05 2.007 -3 -1.2473887394E+00 2.336E-05 1.808 -4 -1.2473887638E+00 2.628E-06 1.765 +1 -1.2473887072E+00 7.822E-05 2.583 +2 -1.2473887037E+00 5.314E-05 2.583 +3 -1.2473887445E+00 2.336E-05 2.380 +4 -1.2473887688E+00 2.629E-06 2.409 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473887638E+00 (Ha/atom) -Total free energy : -6.2369438188E+00 (Ha) -Band structure energy : -2.8482589076E+00 (Ha) -Exchange correlation energy : -2.4827734153E+00 (Ha) -Self and correction energy : -1.9391197323E+01 (Ha) -Entropy*kb*T : -1.1618536537E-06 (Ha) -Fermi level : -1.1850462451E-02 (Ha) -Average force : 7.5564184211E-05 (Ha/Bohr) -Maximum force : 1.4636450205E-04 (Ha/Bohr) -Time for force calculation : 0.382 (sec) -Relax time : 9.046 (sec) +Free energy per atom : -1.2473887688E+00 (Ha/atom) +Total free energy : -6.2369438442E+00 (Ha) +Band structure energy : -2.8482589564E+00 (Ha) +Exchange correlation energy : -2.4827734783E+00 (Ha) +Self and correction energy : -1.9391197967E+01 (Ha) +Entropy*kb*T : -1.1618571075E-06 (Ha) +Fermi level : -1.1850446760E-02 (Ha) +Average force : 7.5589640242E-05 (Ha/Bohr) +Maximum force : 1.4642793712E-04 (Ha/Bohr) +Time for force calculation : 0.314 (sec) +Relax time : 11.004 (sec) ===================================================================== Self Consistent Field (SCF#33) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887670E+00 1.789E-06 1.750 -2 -1.2473887289E+00 1.090E-06 1.751 -3 -1.2473887213E+00 2.848E-07 1.635 +1 -1.2473887721E+00 1.789E-06 2.390 +2 -1.2473887340E+00 1.090E-06 2.390 +3 -1.2473887264E+00 2.849E-07 2.288 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473887213E+00 (Ha/atom) -Total free energy : -6.2369436065E+00 (Ha) -Band structure energy : -2.8482562317E+00 (Ha) -Exchange correlation energy : -2.4827663079E+00 (Ha) -Self and correction energy : -1.9391194862E+01 (Ha) -Entropy*kb*T : -1.1618545526E-06 (Ha) -Fermi level : -1.1851817001E-02 (Ha) -Average force : 7.6457865526E-05 (Ha/Bohr) -Maximum force : 1.4942600743E-04 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 6.808 (sec) +Free energy per atom : -1.2473887264E+00 (Ha/atom) +Total free energy : -6.2369436321E+00 (Ha) +Band structure energy : -2.8482562788E+00 (Ha) +Exchange correlation energy : -2.4827663704E+00 (Ha) +Self and correction energy : -1.9391195505E+01 (Ha) +Entropy*kb*T : -1.1618580041E-06 (Ha) +Fermi level : -1.1851801283E-02 (Ha) +Average force : 7.6483438185E-05 (Ha/Bohr) +Maximum force : 1.4949022355E-04 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.295 (sec) ===================================================================== Self Consistent Field (SCF#33) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887169E+00 2.908E-05 1.790 -2 -1.2473887280E+00 2.037E-05 1.791 -3 -1.2473886924E+00 6.280E-07 1.738 +1 -1.2473887220E+00 2.908E-05 2.387 +2 -1.2473887331E+00 2.037E-05 2.387 +3 -1.2473886974E+00 6.279E-07 2.373 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473886924E+00 (Ha/atom) -Total free energy : -6.2369434619E+00 (Ha) -Band structure energy : -2.8482445109E+00 (Ha) -Exchange correlation energy : -2.4827547507E+00 (Ha) -Self and correction energy : -1.9391190773E+01 (Ha) -Entropy*kb*T : -1.1618565154E-06 (Ha) -Fermi level : -1.1853217182E-02 (Ha) -Average force : 7.7047415748E-05 (Ha/Bohr) -Maximum force : 1.5340578667E-04 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 6.967 (sec) +Free energy per atom : -1.2473886974E+00 (Ha/atom) +Total free energy : -6.2369434872E+00 (Ha) +Band structure energy : -2.8482445518E+00 (Ha) +Exchange correlation energy : -2.4827548069E+00 (Ha) +Self and correction energy : -1.9391191414E+01 (Ha) +Entropy*kb*T : -1.1618599607E-06 (Ha) +Fermi level : -1.1853202334E-02 (Ha) +Average force : 7.7074274955E-05 (Ha/Bohr) +Maximum force : 1.5347438828E-04 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 8.348 (sec) ===================================================================== Self Consistent Field (SCF#33) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887490E+00 1.317E-05 1.741 -2 -1.2473887417E+00 9.218E-06 1.741 -3 -1.2473887705E+00 2.792E-07 1.643 +1 -1.2473887541E+00 1.318E-05 2.387 +2 -1.2473887468E+00 9.222E-06 2.388 +3 -1.2473887757E+00 2.793E-07 2.325 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473887705E+00 (Ha/atom) -Total free energy : -6.2369438527E+00 (Ha) -Band structure energy : -2.8482507283E+00 (Ha) -Exchange correlation energy : -2.4827617841E+00 (Ha) -Self and correction energy : -1.9391193296E+01 (Ha) -Entropy*kb*T : -1.1618554202E-06 (Ha) -Fermi level : -1.1852260306E-02 (Ha) -Average force : 7.6637891247E-05 (Ha/Bohr) -Maximum force : 1.5086827140E-04 (Ha/Bohr) -Time for force calculation : 0.367 (sec) -Relax time : 6.746 (sec) +Free energy per atom : -1.2473887757E+00 (Ha/atom) +Total free energy : -6.2369438783E+00 (Ha) +Band structure energy : -2.8482507743E+00 (Ha) +Exchange correlation energy : -2.4827618455E+00 (Ha) +Self and correction energy : -1.9391193939E+01 (Ha) +Entropy*kb*T : -1.1618588645E-06 (Ha) +Fermi level : -1.1852244710E-02 (Ha) +Average force : 7.6663845036E-05 (Ha/Bohr) +Maximum force : 1.5093369849E-04 (Ha/Bohr) +Time for force calculation : 0.313 (sec) +Relax time : 8.294 (sec) ===================================================================== Self Consistent Field (SCF#33) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887491E+00 4.949E-07 1.637 -2 -1.2473887500E+00 3.519E-07 1.638 -3 -1.2473887544E+00 1.993E-08 1.569 +1 -1.2473887542E+00 4.950E-07 2.293 +2 -1.2473887551E+00 3.520E-07 2.293 +3 -1.2473887594E+00 1.995E-08 2.225 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473887544E+00 (Ha/atom) -Total free energy : -6.2369437718E+00 (Ha) -Band structure energy : -2.8482514876E+00 (Ha) -Exchange correlation energy : -2.4827617078E+00 (Ha) -Self and correction energy : -1.9391193208E+01 (Ha) -Entropy*kb*T : -1.1618554526E-06 (Ha) -Fermi level : -1.1852407389E-02 (Ha) -Average force : 7.6656252078E-05 (Ha/Bohr) -Maximum force : 1.5099083710E-04 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 6.607 (sec) +Free energy per atom : -1.2473887594E+00 (Ha/atom) +Total free energy : -6.2369437972E+00 (Ha) +Band structure energy : -2.8482515340E+00 (Ha) +Exchange correlation energy : -2.4827617692E+00 (Ha) +Self and correction energy : -1.9391193850E+01 (Ha) +Entropy*kb*T : -1.1618588993E-06 (Ha) +Fermi level : -1.1852391880E-02 (Ha) +Average force : 7.6682220871E-05 (Ha/Bohr) +Maximum force : 1.5105636679E-04 (Ha/Bohr) +Time for force calculation : 0.314 (sec) +Relax time : 8.090 (sec) ===================================================================== Self Consistent Field (SCF#33) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887496E+00 2.174E-07 1.677 -2 -1.2473887469E+00 1.744E-07 1.678 -3 -1.2473887224E+00 7.271E-08 1.543 +1 -1.2473887547E+00 2.175E-07 2.294 +2 -1.2473887520E+00 1.745E-07 2.295 +3 -1.2473887276E+00 7.274E-08 2.240 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473887224E+00 (Ha/atom) -Total free energy : -6.2369436122E+00 (Ha) -Band structure energy : -2.8482516354E+00 (Ha) -Exchange correlation energy : -2.4827618308E+00 (Ha) -Self and correction energy : -1.9391193255E+01 (Ha) -Entropy*kb*T : -1.1618554828E-06 (Ha) -Fermi level : -1.1852392922E-02 (Ha) -Average force : 7.6616636022E-05 (Ha/Bohr) -Maximum force : 1.5085011846E-04 (Ha/Bohr) -Time for force calculation : 0.369 (sec) -Relax time : 6.619 (sec) +Free energy per atom : -1.2473887276E+00 (Ha/atom) +Total free energy : -6.2369436378E+00 (Ha) +Band structure energy : -2.8482516817E+00 (Ha) +Exchange correlation energy : -2.4827618922E+00 (Ha) +Self and correction energy : -1.9391193898E+01 (Ha) +Entropy*kb*T : -1.1618589277E-06 (Ha) +Fermi level : -1.1852377385E-02 (Ha) +Average force : 7.6642581502E-05 (Ha/Bohr) +Maximum force : 1.5091556780E-04 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 8.096 (sec) ===================================================================== Self Consistent Field (SCF#34) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887289E+00 5.375E-05 1.929 -2 -1.2473886765E+00 3.728E-05 1.930 -3 -1.2473886793E+00 3.320E-06 1.811 +1 -1.2473887340E+00 5.376E-05 2.496 +2 -1.2473886816E+00 3.728E-05 2.497 +3 -1.2473886844E+00 3.319E-06 2.447 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473886793E+00 (Ha/atom) -Total free energy : -6.2369433963E+00 (Ha) -Band structure energy : -2.8482465552E+00 (Ha) -Exchange correlation energy : -2.4827586170E+00 (Ha) -Self and correction energy : -1.9391192624E+01 (Ha) -Entropy*kb*T : -1.1618462999E-06 (Ha) -Fermi level : -1.1852703912E-02 (Ha) -Average force : 6.5531291492E-05 (Ha/Bohr) -Maximum force : 1.2258681916E-04 (Ha/Bohr) -Time for force calculation : 0.371 (sec) -Relax time : 7.177 (sec) +Free energy per atom : -1.2473886844E+00 (Ha/atom) +Total free energy : -6.2369434218E+00 (Ha) +Band structure energy : -2.8482465992E+00 (Ha) +Exchange correlation energy : -2.4827586733E+00 (Ha) +Self and correction energy : -1.9391193265E+01 (Ha) +Entropy*kb*T : -1.1618497317E-06 (Ha) +Fermi level : -1.1852689306E-02 (Ha) +Average force : 6.5552231828E-05 (Ha/Bohr) +Maximum force : 1.2263871251E-04 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.529 (sec) ===================================================================== Self Consistent Field (SCF#34) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473885633E+00 7.781E-05 2.017 -2 -1.2473886331E+00 5.403E-05 2.018 -3 -1.2473886623E+00 6.590E-06 1.876 -4 -1.2473886579E+00 1.823E-06 1.707 +1 -1.2473885683E+00 7.781E-05 2.568 +2 -1.2473886381E+00 5.402E-05 2.569 +3 -1.2473886674E+00 6.587E-06 2.443 +4 -1.2473886629E+00 1.823E-06 2.363 Total number of SCF: 4 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473886579E+00 (Ha/atom) -Total free energy : -6.2369432895E+00 (Ha) -Band structure energy : -2.8482240098E+00 (Ha) -Exchange correlation energy : -2.4827359533E+00 (Ha) -Self and correction energy : -1.9391189006E+01 (Ha) -Entropy*kb*T : -1.1621217373E-06 (Ha) -Fermi level : -1.1854520990E-02 (Ha) -Average force : 5.0780620682E-05 (Ha/Bohr) -Maximum force : 8.1272623751E-05 (Ha/Bohr) -Time for force calculation : 0.361 (sec) -Relax time : 8.952 (sec) +Free energy per atom : -1.2473886629E+00 (Ha/atom) +Total free energy : -6.2369433144E+00 (Ha) +Band structure energy : -2.8482240341E+00 (Ha) +Exchange correlation energy : -2.4827359916E+00 (Ha) +Self and correction energy : -1.9391189637E+01 (Ha) +Entropy*kb*T : -1.1621251149E-06 (Ha) +Fermi level : -1.1854510101E-02 (Ha) +Average force : 5.0774942902E-05 (Ha/Bohr) +Maximum force : 8.1297253834E-05 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 10.941 (sec) ===================================================================== Self Consistent Field (SCF#34) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887103E+00 4.302E-06 1.691 -2 -1.2473886649E+00 2.958E-06 1.691 -3 -1.2473886386E+00 4.995E-07 1.646 +1 -1.2473887153E+00 4.298E-06 2.370 +2 -1.2473886699E+00 2.955E-06 2.371 +3 -1.2473886436E+00 4.996E-07 2.294 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473886386E+00 (Ha/atom) -Total free energy : -6.2369431931E+00 (Ha) -Band structure energy : -2.8482248892E+00 (Ha) -Exchange correlation energy : -2.4827338347E+00 (Ha) -Self and correction energy : -1.9391188706E+01 (Ha) -Entropy*kb*T : -1.1621102981E-06 (Ha) -Fermi level : -1.1854998778E-02 (Ha) -Average force : 5.4051138571E-05 (Ha/Bohr) -Maximum force : 8.0327497311E-05 (Ha/Bohr) -Time for force calculation : 0.357 (sec) -Relax time : 6.650 (sec) +Free energy per atom : -1.2473886436E+00 (Ha/atom) +Total free energy : -6.2369432181E+00 (Ha) +Band structure energy : -2.8482249133E+00 (Ha) +Exchange correlation energy : -2.4827338738E+00 (Ha) +Self and correction energy : -1.9391189337E+01 (Ha) +Entropy*kb*T : -1.1621136855E-06 (Ha) +Fermi level : -1.1854987889E-02 (Ha) +Average force : 5.4041948536E-05 (Ha/Bohr) +Maximum force : 8.0354274638E-05 (Ha/Bohr) +Time for force calculation : 0.317 (sec) +Relax time : 8.239 (sec) ===================================================================== Self Consistent Field (SCF#34) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887103E+00 5.013E-07 1.602 -2 -1.2473887179E+00 3.567E-07 1.603 -3 -1.2473887306E+00 2.053E-08 1.585 +1 -1.2473887152E+00 5.015E-07 2.303 +2 -1.2473887229E+00 3.568E-07 2.303 +3 -1.2473887356E+00 2.053E-08 2.233 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473887306E+00 (Ha/atom) -Total free energy : -6.2369436530E+00 (Ha) -Band structure energy : -2.8482238978E+00 (Ha) -Exchange correlation energy : -2.4827334931E+00 (Ha) -Self and correction energy : -1.9391188673E+01 (Ha) -Entropy*kb*T : -1.1621089042E-06 (Ha) -Fermi level : -1.1854971370E-02 (Ha) -Average force : 5.4416642931E-05 (Ha/Bohr) -Maximum force : 8.0300123757E-05 (Ha/Bohr) -Time for force calculation : 0.372 (sec) -Relax time : 6.519 (sec) +Free energy per atom : -1.2473887356E+00 (Ha/atom) +Total free energy : -6.2369436780E+00 (Ha) +Band structure energy : -2.8482239215E+00 (Ha) +Exchange correlation energy : -2.4827335319E+00 (Ha) +Self and correction energy : -1.9391189303E+01 (Ha) +Entropy*kb*T : -1.1621122865E-06 (Ha) +Fermi level : -1.1854960512E-02 (Ha) +Average force : 5.4407758818E-05 (Ha/Bohr) +Maximum force : 8.0326967694E-05 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 8.096 (sec) ===================================================================== Self Consistent Field (SCF#34) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887102E+00 2.070E-07 1.715 -2 -1.2473887022E+00 1.630E-07 1.716 -3 -1.2473886747E+00 4.594E-08 1.600 +1 -1.2473887152E+00 2.071E-07 2.305 +2 -1.2473887072E+00 1.631E-07 2.306 +3 -1.2473886797E+00 4.599E-08 2.276 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473886747E+00 (Ha/atom) -Total free energy : -6.2369433735E+00 (Ha) -Band structure energy : -2.8482243598E+00 (Ha) -Exchange correlation energy : -2.4827335424E+00 (Ha) -Self and correction energy : -1.9391188666E+01 (Ha) -Entropy*kb*T : -1.1621087652E-06 (Ha) -Fermi level : -1.1855008524E-02 (Ha) -Average force : 5.4502518350E-05 (Ha/Bohr) -Maximum force : 8.0204994930E-05 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 6.752 (sec) +Free energy per atom : -1.2473886797E+00 (Ha/atom) +Total free energy : -6.2369433983E+00 (Ha) +Band structure energy : -2.8482243838E+00 (Ha) +Exchange correlation energy : -2.4827335813E+00 (Ha) +Self and correction energy : -1.9391189297E+01 (Ha) +Entropy*kb*T : -1.1621121522E-06 (Ha) +Fermi level : -1.1854997671E-02 (Ha) +Average force : 5.4493316387E-05 (Ha/Bohr) +Maximum force : 8.0231886547E-05 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.166 (sec) ===================================================================== Self Consistent Field (SCF#34) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887102E+00 2.986E-07 1.687 -2 -1.2473887175E+00 2.317E-07 1.688 -3 -1.2473886836E+00 3.720E-07 1.649 +1 -1.2473887152E+00 2.987E-07 2.291 +2 -1.2473887225E+00 2.318E-07 2.291 +3 -1.2473886886E+00 3.722E-07 2.268 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473886836E+00 (Ha/atom) -Total free energy : -6.2369434182E+00 (Ha) -Band structure energy : -2.8482244339E+00 (Ha) -Exchange correlation energy : -2.4827334685E+00 (Ha) -Self and correction energy : -1.9391188669E+01 (Ha) -Entropy*kb*T : -1.1621088000E-06 (Ha) -Fermi level : -1.1855007933E-02 (Ha) -Average force : 5.4482416272E-05 (Ha/Bohr) -Maximum force : 8.0195491907E-05 (Ha/Bohr) -Time for force calculation : 0.377 (sec) -Relax time : 6.782 (sec) +Free energy per atom : -1.2473886886E+00 (Ha/atom) +Total free energy : -6.2369434432E+00 (Ha) +Band structure energy : -2.8482244576E+00 (Ha) +Exchange correlation energy : -2.4827335073E+00 (Ha) +Self and correction energy : -1.9391189300E+01 (Ha) +Entropy*kb*T : -1.1621121858E-06 (Ha) +Fermi level : -1.1854997067E-02 (Ha) +Average force : 5.4473307363E-05 (Ha/Bohr) +Maximum force : 8.0222323213E-05 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.123 (sec) ===================================================================== Self Consistent Field (SCF#35) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473887215E+00 2.471E-05 1.989 -2 -1.2473886656E+00 1.108E-05 1.990 -3 -1.2473886715E+00 2.939E-06 1.874 +1 -1.2473887265E+00 2.478E-05 2.519 +2 -1.2473886706E+00 1.110E-05 2.519 +3 -1.2473886765E+00 2.942E-06 2.466 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473886715E+00 (Ha/atom) -Total free energy : -6.2369433575E+00 (Ha) -Band structure energy : -2.8482241715E+00 (Ha) -Exchange correlation energy : -2.4827347672E+00 (Ha) -Self and correction energy : -1.9391189912E+01 (Ha) -Entropy*kb*T : -1.1620888405E-06 (Ha) -Fermi level : -1.1854806706E-02 (Ha) -Average force : 5.1563179210E-05 (Ha/Bohr) -Maximum force : 7.6659022891E-05 (Ha/Bohr) -Time for force calculation : 0.374 (sec) -Relax time : 7.295 (sec) +Free energy per atom : -1.2473886765E+00 (Ha/atom) +Total free energy : -6.2369433825E+00 (Ha) +Band structure energy : -2.8482241873E+00 (Ha) +Exchange correlation energy : -2.4827348066E+00 (Ha) +Self and correction energy : -1.9391190543E+01 (Ha) +Entropy*kb*T : -1.1620922308E-06 (Ha) +Fermi level : -1.1854795246E-02 (Ha) +Average force : 5.1555139400E-05 (Ha/Bohr) +Maximum force : 7.6685297007E-05 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.530 (sec) ===================================================================== Self Consistent Field (SCF#35) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473888953E+00 4.657E-05 1.879 -2 -1.2473888592E+00 3.242E-05 1.880 -3 -1.2473888552E+00 3.918E-06 1.864 +1 -1.2473889005E+00 4.657E-05 2.453 +2 -1.2473888642E+00 3.242E-05 2.453 +3 -1.2473888602E+00 3.915E-06 2.428 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473888552E+00 (Ha/atom) -Total free energy : -6.2369442758E+00 (Ha) -Band structure energy : -2.8482448639E+00 (Ha) -Exchange correlation energy : -2.4827543892E+00 (Ha) -Self and correction energy : -1.9391213924E+01 (Ha) -Entropy*kb*T : -1.1616443187E-06 (Ha) -Fermi level : -1.1854239175E-02 (Ha) -Average force : 2.5276570794E-05 (Ha/Bohr) -Maximum force : 3.8437789136E-05 (Ha/Bohr) -Time for force calculation : 0.373 (sec) -Relax time : 7.162 (sec) +Free energy per atom : -1.2473888602E+00 (Ha/atom) +Total free energy : -6.2369443009E+00 (Ha) +Band structure energy : -2.8482448770E+00 (Ha) +Exchange correlation energy : -2.4827544242E+00 (Ha) +Self and correction energy : -1.9391214569E+01 (Ha) +Entropy*kb*T : -1.1616476674E-06 (Ha) +Fermi level : -1.1854229804E-02 (Ha) +Average force : 2.5286460355E-05 (Ha/Bohr) +Maximum force : 3.8463904885E-05 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 8.455 (sec) ===================================================================== Self Consistent Field (SCF#35) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473890241E+00 3.144E-05 1.770 -2 -1.2473889812E+00 2.200E-05 1.771 -3 -1.2473889897E+00 1.863E-06 1.763 +1 -1.2473890294E+00 3.147E-05 2.368 +2 -1.2473889863E+00 2.202E-05 2.368 +3 -1.2473889951E+00 1.864E-06 2.355 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473889897E+00 (Ha/atom) -Total free energy : -6.2369449487E+00 (Ha) -Band structure energy : -2.8482586615E+00 (Ha) -Exchange correlation energy : -2.4827670096E+00 (Ha) -Self and correction energy : -1.9391229020E+01 (Ha) -Entropy*kb*T : -1.1612952427E-06 (Ha) -Fermi level : -1.1854504615E-02 (Ha) -Average force : 2.1717616143E-05 (Ha/Bohr) -Maximum force : 3.2168844643E-05 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 6.982 (sec) +Free energy per atom : -1.2473889951E+00 (Ha/atom) +Total free energy : -6.2369449754E+00 (Ha) +Band structure energy : -2.8482586874E+00 (Ha) +Exchange correlation energy : -2.4827670516E+00 (Ha) +Self and correction energy : -1.9391229690E+01 (Ha) +Entropy*kb*T : -1.1612981963E-06 (Ha) +Fermi level : -1.1854496999E-02 (Ha) +Average force : 2.1735723102E-05 (Ha/Bohr) +Maximum force : 3.2196968787E-05 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 8.335 (sec) ===================================================================== Self Consistent Field (SCF#35) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473890496E+00 1.192E-06 1.725 -2 -1.2473890285E+00 8.611E-07 1.726 -3 -1.2473889910E+00 3.442E-07 1.686 +1 -1.2473890550E+00 1.191E-06 2.304 +2 -1.2473890336E+00 8.607E-07 2.304 +3 -1.2473889961E+00 3.454E-07 2.278 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473889910E+00 (Ha/atom) -Total free energy : -6.2369449549E+00 (Ha) -Band structure energy : -2.8482599120E+00 (Ha) -Exchange correlation energy : -2.4827675207E+00 (Ha) -Self and correction energy : -1.9391229669E+01 (Ha) -Entropy*kb*T : -1.1612787917E-06 (Ha) -Fermi level : -1.1854590416E-02 (Ha) -Average force : 2.2179862141E-05 (Ha/Bohr) -Maximum force : 3.2865741550E-05 (Ha/Bohr) -Time for force calculation : 0.378 (sec) -Relax time : 6.943 (sec) +Free energy per atom : -1.2473889961E+00 (Ha/atom) +Total free energy : -6.2369449803E+00 (Ha) +Band structure energy : -2.8482599424E+00 (Ha) +Exchange correlation energy : -2.4827675618E+00 (Ha) +Self and correction energy : -1.9391230338E+01 (Ha) +Entropy*kb*T : -1.1612817515E-06 (Ha) +Fermi level : -1.1854583196E-02 (Ha) +Average force : 2.2199894868E-05 (Ha/Bohr) +Maximum force : 3.2892885664E-05 (Ha/Bohr) +Time for force calculation : 0.306 (sec) +Relax time : 8.141 (sec) ===================================================================== Self Consistent Field (SCF#35) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473890572E+00 1.992E-07 1.718 -2 -1.2473890692E+00 1.194E-07 1.719 -3 -1.2473890759E+00 8.136E-08 1.565 +1 -1.2473890626E+00 1.995E-07 2.292 +2 -1.2473890745E+00 1.197E-07 2.292 +3 -1.2473890811E+00 8.152E-08 2.186 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473890759E+00 (Ha/atom) -Total free energy : -6.2369453793E+00 (Ha) -Band structure energy : -2.8482600703E+00 (Ha) -Exchange correlation energy : -2.4827684323E+00 (Ha) -Self and correction energy : -1.9391230694E+01 (Ha) -Entropy*kb*T : -1.1612525274E-06 (Ha) -Fermi level : -1.1854585072E-02 (Ha) -Average force : 2.2786947227E-05 (Ha/Bohr) -Maximum force : 3.4027444750E-05 (Ha/Bohr) -Time for force calculation : 0.384 (sec) -Relax time : 6.806 (sec) +Free energy per atom : -1.2473890811E+00 (Ha/atom) +Total free energy : -6.2369454057E+00 (Ha) +Band structure energy : -2.8482601016E+00 (Ha) +Exchange correlation energy : -2.4827684754E+00 (Ha) +Self and correction energy : -1.9391231367E+01 (Ha) +Entropy*kb*T : -1.1612554042E-06 (Ha) +Fermi level : -1.1854577999E-02 (Ha) +Average force : 2.2810377845E-05 (Ha/Bohr) +Maximum force : 3.4058008995E-05 (Ha/Bohr) +Time for force calculation : 0.310 (sec) +Relax time : 8.066 (sec) ===================================================================== Self Consistent Field (SCF#35) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473890525E+00 2.057E-07 1.709 -2 -1.2473890422E+00 1.505E-07 1.710 -3 -1.2473890338E+00 1.181E-07 1.562 +1 -1.2473890579E+00 2.057E-07 2.333 +2 -1.2473890476E+00 1.500E-07 2.334 +3 -1.2473890392E+00 1.179E-07 2.215 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473890338E+00 (Ha/atom) -Total free energy : -6.2369451690E+00 (Ha) -Band structure energy : -2.8482600425E+00 (Ha) -Exchange correlation energy : -2.4827678562E+00 (Ha) -Self and correction energy : -1.9391230060E+01 (Ha) -Entropy*kb*T : -1.1612688295E-06 (Ha) -Fermi level : -1.1854597249E-02 (Ha) -Average force : 2.2459658265E-05 (Ha/Bohr) -Maximum force : 3.3301627678E-05 (Ha/Bohr) -Time for force calculation : 0.381 (sec) -Relax time : 6.804 (sec) +Free energy per atom : -1.2473890392E+00 (Ha/atom) +Total free energy : -6.2369451959E+00 (Ha) +Band structure energy : -2.8482600703E+00 (Ha) +Exchange correlation energy : -2.4827678968E+00 (Ha) +Self and correction energy : -1.9391230730E+01 (Ha) +Entropy*kb*T : -1.1612717794E-06 (Ha) +Fermi level : -1.1854589838E-02 (Ha) +Average force : 2.2481677061E-05 (Ha/Bohr) +Maximum force : 3.3328665082E-05 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Relax time : 8.163 (sec) ===================================================================== Self Consistent Field (SCF#35) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2473890526E+00 2.228E-07 1.729 -2 -1.2473890645E+00 1.811E-07 1.730 -3 -1.2473890236E+00 4.632E-07 1.655 +1 -1.2473890580E+00 2.220E-07 2.337 +2 -1.2473890699E+00 1.805E-07 2.337 +3 -1.2473891187E+00 1.184E-07 2.312 Total number of SCF: 3 ==================================================================== Energy ==================================================================== -Free energy per atom : -1.2473890236E+00 (Ha/atom) -Total free energy : -6.2369451179E+00 (Ha) -Band structure energy : -2.8482601672E+00 (Ha) -Exchange correlation energy : -2.4827677986E+00 (Ha) -Self and correction energy : -1.9391230071E+01 (Ha) -Entropy*kb*T : -1.1612685491E-06 (Ha) -Fermi level : -1.1854597639E-02 (Ha) -Average force : 2.2469944864E-05 (Ha/Bohr) -Maximum force : 3.3340935645E-05 (Ha/Bohr) -Time for force calculation : 0.375 (sec) -Relax time : 6.893 (sec) +Free energy per atom : -1.2473891187E+00 (Ha/atom) +Total free energy : -6.2369455935E+00 (Ha) +Band structure energy : -2.8482595876E+00 (Ha) +Exchange correlation energy : -2.4827678389E+00 (Ha) +Self and correction energy : -1.9391230741E+01 (Ha) +Entropy*kb*T : -1.1612715018E-06 (Ha) +Fermi level : -1.1854547820E-02 (Ha) +Average force : 2.2463313739E-05 (Ha/Bohr) +Maximum force : 3.3329618241E-05 (Ha/Bohr) +Time for force calculation : 0.309 (sec) +Relax time : 8.269 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2209.513 sec +Total walltime : 2685.329 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/benchmarks/SiH4/SiH4.refrestart b/tests/benchmarks/SiH4/SiH4.refrestart index 45d6f313..c2ced811 100644 --- a/tests/benchmarks/SiH4/SiH4.refrestart +++ b/tests/benchmarks/SiH4/SiH4.refrestart @@ -1,23 +1,23 @@ :RELAXSTEP: 35 :R: - 6.5596595733E+00 6.2006130989E+00 6.3798837565E+00 - 8.3222769665E+00 7.8505227776E+00 7.8213777548E+00 - 5.1183529326E+00 4.5774206661E+00 8.1671494894E+00 - 4.7657497092E+00 7.7918988195E+00 4.9112554633E+00 - 8.0339498184E+00 4.5795476379E+00 4.6203375361E+00 + 6.5596592805E+00 6.2006133899E+00 6.3798834860E+00 + 8.3222842700E+00 7.8505129635E+00 7.8213794089E+00 + 5.1183579292E+00 4.5774130480E+00 8.1671461908E+00 + 4.7657456699E+00 7.7919088749E+00 4.9112702085E+00 + 8.0339418504E+00 4.5795547237E+00 4.6203247058E+00 :D: - 2.7456977672E-06 - -2.1052040988E-06 - 5.1637033819E-06 - -2.5836368343E-05 - 1.3470438029E-05 - 1.7613147785E-05 - -1.1494883131E-05 - -3.2019015524E-06 - -1.4959014378E-05 - 5.2328383641E-06 - -1.1754176154E-05 - -2.6045300369E-05 - 2.9352715343E-05 - 3.5908437759E-06 - 1.8227463579E-05 + 2.6158438941E-06 + -2.1630065877E-06 + 5.1360426783E-06 + -2.5907277586E-05 + 1.3423344787E-05 + 1.7572324465E-05 + -1.1393951391E-05 + -3.0841210605E-06 + -1.5033847440E-05 + 5.3661295709E-06 + -1.1864344940E-05 + -2.6005680835E-05 + 2.9319255512E-05 + 3.6881278015E-06 + 1.8331161131E-05 diff --git a/examples/BaTiO3.inpt b/tests/examples/BaTiO3.inpt similarity index 100% rename from examples/BaTiO3.inpt rename to tests/examples/BaTiO3.inpt diff --git a/examples/BaTiO3.ion b/tests/examples/BaTiO3.ion similarity index 90% rename from examples/BaTiO3.ion rename to tests/examples/BaTiO3.ion index cbeba8ac..f892e8ab 100644 --- a/examples/BaTiO3.ion +++ b/tests/examples/BaTiO3.ion @@ -15,7 +15,7 @@ # as well. ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../Pseudopotentials/Ba.psp8 +PSEUDO_POT: ../../Pseudopotentials/Ba.psp8 N_TYPE_ATOM: 1 # number of atoms of this type COORD: # coordinates follows 7.540463013371621 7.248833728543416 7.518607464589964 @@ -23,7 +23,7 @@ COORD: # coordinates follows # 0 0 0 ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../Pseudopotentials/Ti.psp8 +PSEUDO_POT: ../../Pseudopotentials/Ti.psp8 N_TYPE_ATOM: 1 # number of atoms of this type COORD: # coordinates follows 3.725768164762889 3.878328962888697 3.426961342823767 @@ -31,7 +31,7 @@ COORD: # coordinates follows #0.5 0.5 0.5 ATOM_TYPE: O # atom type -PSEUDO_POT: ../Pseudopotentials/O.psp8 +PSEUDO_POT: ../../Pseudopotentials/O.psp8 N_TYPE_ATOM: 3 # number of atoms of this type COORD: # coordinates follows 4.052740031589397 7.190115020153727 3.856885000727702 diff --git a/examples/BaTiO3.reflog b/tests/examples/BaTiO3.reflog similarity index 82% rename from examples/BaTiO3.reflog rename to tests/examples/BaTiO3.reflog index d8e1e7db..2778ff7d 100644 --- a/examples/BaTiO3.reflog +++ b/tests/examples/BaTiO3.reflog @@ -23,9 +23,9 @@ PRINT_ATOMS: 1 Default atomic mass for Ba is 137.327000 Default atomic mass for Ti is 47.867000 Default atomic mass for O is 15.999400 - pseudo_dir # 1 = ../Pseudopotentials/Ba.psp8 - pseudo_dir # 2 = ../Pseudopotentials/Ti.psp8 - pseudo_dir # 3 = ../Pseudopotentials/O.psp8 + pseudo_dir # 1 = ../../Pseudopotentials/Ba.psp8 + pseudo_dir # 2 = ../../Pseudopotentials/Ti.psp8 + pseudo_dir # 3 = ../../Pseudopotentials/O.psp8 COORD: 7.540463013371621 7.248833728543416 7.518607464589964 @@ -47,7 +47,7 @@ PRINT_ATOMS: 1 ## Poisson tolerance not provided, choosing poisson_tol ... ## poisson_tol is set to: 1.000e-07 Creating differentiation matrices ... - Done. (0.064 sec) + Done. (0.035 sec) Estimated memory usage: Total: 12.41 MB @@ -90,36 +90,36 @@ PRINT_ATOMS: 1 **************************************** * Eself_ref = 588.612037 * **************************************** - Done. (0.100750 s) - Time for b calculation: 0.110 seconds. + Done. (0.122520 s) + Time for b calculation: 0.124 seconds. Starting calculating nonlocal projectors ... - Done. (0.100220 s) + Done. (0.055829 s) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Starting SCF iteration... AAR converged to a relative residual of 1.47079e-08 in 31 iterations. - Poisson problem took 0.033329s + Poisson problem took 0.021929s ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 1 ============================================= Fermi energy = 1.026521 - This SCF iteration took 0.244 s. + This SCF iteration took 0.227 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 2 ============================================= Fermi energy = 0.185457 - This SCF iteration took 0.129 s. + This SCF iteration took 0.123 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 3 ============================================= Fermi energy = 0.115219 - This SCF iteration took 0.107 s. + This SCF iteration took 0.144 s. ============================================= Relaxation iteration: 1 @@ -127,12 +127,12 @@ PRINT_ATOMS: 1 ============================================= Fermi energy = 0.114580 AAR converged to a relative residual of 6.02685e-08 in 25 iterations. - Poisson problem took 0.013953s + Poisson problem took 0.016092s Escc = 4.19715058 Etot = -130.89166534 Eatom = -26.17833307 Error in SCF iteration: 2.1656e-01 - This SCF iteration took 0.157 s. + This SCF iteration took 0.175 s. ========================= Relaxation iteration: 1 @@ -140,12 +140,12 @@ PRINT_ATOMS: 1 ========================= Fermi energy = 0.236607 AAR converged to a relative residual of 6.34624e-08 in 25 iterations. - Poisson problem took 0.008918s + Poisson problem took 0.012030s Escc = 0.02865658 Etot = -131.84904641 Eatom = -26.36980928 Error in SCF iteration: 4.8907e-02 - This SCF iteration took 0.127 s. + This SCF iteration took 0.166 s. ========================= Relaxation iteration: 1 @@ -153,12 +153,12 @@ PRINT_ATOMS: 1 ========================= Fermi energy = 0.221328 AAR converged to a relative residual of 1.5456e-08 in 25 iterations. - Poisson problem took 0.010156s + Poisson problem took 0.010785s Escc = -0.09452642 Etot = -131.87532837 Eatom = -26.37506567 Error in SCF iteration: 2.4928e-02 - This SCF iteration took 0.131 s. + This SCF iteration took 0.155 s. ========================= Relaxation iteration: 1 @@ -166,25 +166,25 @@ PRINT_ATOMS: 1 ========================= Fermi energy = 0.230019 AAR converged to a relative residual of 6.56507e-09 in 25 iterations. - Poisson problem took 0.012736s + Poisson problem took 0.011834s Escc = 0.09583663 Etot = -131.88135595 Eatom = -26.37627119 Error in SCF iteration: 1.6272e-02 - This SCF iteration took 0.139 s. + This SCF iteration took 0.160 s. ========================= Relaxation iteration: 1 SCF iteration number: 5 ========================= Fermi energy = 0.228293 - AAR converged to a relative residual of 9.34526e-08 in 22 iterations. - Poisson problem took 0.008703s + AAR converged to a relative residual of 9.34521e-08 in 22 iterations. + Poisson problem took 0.009200s Escc = -0.02050820 Etot = -131.88643419 Eatom = -26.37728684 Error in SCF iteration: 3.0722e-03 - This SCF iteration took 0.145 s. + This SCF iteration took 0.151 s. ========================= Relaxation iteration: 1 @@ -192,12 +192,12 @@ PRINT_ATOMS: 1 ========================= Fermi energy = 0.229349 AAR converged to a relative residual of 1.80014e-08 in 19 iterations. - Poisson problem took 0.007452s + Poisson problem took 0.008550s Escc = -0.01149918 Etot = -131.88655729 Eatom = -26.37731146 Error in SCF iteration: 1.1704e-03 - This SCF iteration took 0.127 s. + This SCF iteration took 0.151 s. ========================= Relaxation iteration: 1 @@ -205,12 +205,12 @@ PRINT_ATOMS: 1 ========================= Fermi energy = 0.229376 AAR converged to a relative residual of 9.93279e-08 in 17 iterations. - Poisson problem took 0.006268s + Poisson problem took 0.008072s Escc = 0.01069114 Etot = -131.88656945 Eatom = -26.37731389 Error in SCF iteration: 4.3965e-04 - This SCF iteration took 0.128 s. + This SCF iteration took 0.146 s. ========================= Relaxation iteration: 1 @@ -218,25 +218,25 @@ PRINT_ATOMS: 1 ========================= Fermi energy = 0.229499 AAR converged to a relative residual of 9.53422e-08 in 13 iterations. - Poisson problem took 0.005107s + Poisson problem took 0.005960s Escc = -0.00219341 Etot = -131.88657110 Eatom = -26.37731422 Error in SCF iteration: 2.2970e-04 - This SCF iteration took 0.123 s. + This SCF iteration took 0.141 s. ========================= Relaxation iteration: 1 SCF iteration number: 9 ========================= Fermi energy = 0.229402 - AAR converged to a relative residual of 8.94423e-08 in 13 iterations. - Poisson problem took 0.005329s + AAR converged to a relative residual of 8.94424e-08 in 13 iterations. + Poisson problem took 0.005396s Escc = -0.00204897 Etot = -131.88657236 Eatom = -26.37731447 Error in SCF iteration: 1.3206e-04 - This SCF iteration took 0.124 s. + This SCF iteration took 0.137 s. ========================= Relaxation iteration: 1 @@ -244,12 +244,12 @@ PRINT_ATOMS: 1 ========================= Fermi energy = 0.229397 AAR converged to a relative residual of 4.18046e-08 in 13 iterations. - Poisson problem took 0.005286s + Poisson problem took 0.005186s Escc = 0.00067438 Etot = -131.88657206 Eatom = -26.37731441 Error in SCF iteration: 3.4174e-05 - This SCF iteration took 0.124 s. + This SCF iteration took 0.135 s. ========================= Relaxation iteration: 1 @@ -257,25 +257,25 @@ PRINT_ATOMS: 1 ========================= Fermi energy = 0.229397 AAR converged to a relative residual of 1.35098e-08 in 13 iterations. - Poisson problem took 0.005585s + Poisson problem took 0.006429s Escc = -0.00025269 Etot = -131.88657250 Eatom = -26.37731450 Error in SCF iteration: 1.3215e-05 - This SCF iteration took 0.124 s. + This SCF iteration took 0.140 s. ========================= Relaxation iteration: 1 SCF iteration number: 12 ========================= Fermi energy = 0.229397 - AAR converged to a relative residual of 3.33071e-09 in 13 iterations. - Poisson problem took 0.005249s + AAR converged to a relative residual of 3.3307e-09 in 13 iterations. + Poisson problem took 0.005684s Escc = -0.00002304 Etot = -131.88657235 Eatom = -26.37731447 Error in SCF iteration: 1.2706e-06 - This SCF iteration took 0.122 s. + This SCF iteration took 0.144 s. Finished SCF iteration in 12 steps! @@ -287,21 +287,21 @@ PRINT_ATOMS: 1 ********************************************************** Starting atomic force calculation ... - local force calculation: 0.127 s + local force calculation: 0.155 s *********************************************************** * Atomic Force * *********************************************************** Drift free forces (Ha/Bohr): - 0.002949397730739 -0.069480091917209 -0.176982421133567 - 0.106587984961503 0.130222142559184 -0.281070874728238 - -0.061964068165232 0.243780457912813 -0.429316996200704 - -0.198922472527671 -0.641036343243366 0.539548550100714 - 0.151349158000660 0.336513834688578 0.347821741961794 + 0.002949397730400 -0.069480091916376 -0.176982421133226 + 0.106587984962141 0.130222142559757 -0.281070874728515 + -0.061964068166310 0.243780457914347 -0.429316996197950 + -0.198922472531551 -0.641036343246562 0.539548550094342 + 0.151349158005321 0.336513834688833 0.347821741965349 - Max magnitude of forces (Ha/Bohr): 0.861168033168400 + Max magnitude of forces (Ha/Bohr): 0.861168033167684 - Time for calculating forces: 0.164726 s. + Time for calculating forces: 0.178384 s. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Final atomic positions (Cartesian) are as follows: 7.540463 7.248834 7.518607 @@ -310,4 +310,4 @@ PRINT_ATOMS: 1 7.090601 3.476461 3.727807 3.601708 3.648353 0.199860 - Run-time of the program: 2.848134 seconds + Run-time of the program: 2.911107 seconds diff --git a/examples/BaTiO3.refout b/tests/examples/BaTiO3.refout similarity index 77% rename from examples/BaTiO3.refout rename to tests/examples/BaTiO3.refout index f65ad3eb..77dd499c 100644 --- a/examples/BaTiO3.refout +++ b/tests/examples/BaTiO3.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 20-Dec-2019 Start time: 13:53:33 * +* Date: 02-Feb-2020 Start time: 17:12:43 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.630000 7.630000 7.630000 FD_GRID: 15 15 15 FD_ORDER: 12 -BOUNDARY_CONDITION: 2 +BC: P P P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: gaussian @@ -48,17 +48,17 @@ Total number of atom types : 3 Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../Pseudopotentials/Ba.psp8 +Pseudopotential : ../../Pseudopotentials/Ba.psp8 lloc : 4 Pseudocharge radii of atom type 1 : 6.10 6.10 6.10 Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../Pseudopotentials/Ti.psp8 +Pseudopotential : ../../Pseudopotentials/Ti.psp8 lloc : 4 Pseudocharge radii of atom type 2 : 3.05 3.05 3.05 Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../Pseudopotentials/O.psp8 +Pseudopotential : ../../Pseudopotentials/O.psp8 lloc : 4 Pseudocharge radii of atom type 3 : 6.10 6.10 6.10 Number of atoms of type 3 : 3 @@ -67,18 +67,18 @@ Estimated total memory usage : 12.41 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6178333067E+01 2.166E-01 0.479 -2 -2.6369809283E+01 4.891E-02 0.157 -3 -2.6375065674E+01 2.493E-02 0.127 -4 -2.6376271190E+01 1.627E-02 0.131 -5 -2.6377286838E+01 3.072E-03 0.139 -6 -2.6377311458E+01 1.170E-03 0.145 -7 -2.6377313890E+01 4.396E-04 0.127 -8 -2.6377314220E+01 2.297E-04 0.128 -9 -2.6377314472E+01 1.321E-04 0.123 -10 -2.6377314413E+01 3.417E-05 0.124 -11 -2.6377314500E+01 1.322E-05 0.124 -12 -2.6377314469E+01 1.271E-06 0.124 +1 -2.6178333067E+01 2.166E-01 0.494 +2 -2.6369809283E+01 4.891E-02 0.175 +3 -2.6375065674E+01 2.493E-02 0.166 +4 -2.6376271190E+01 1.627E-02 0.155 +5 -2.6377286838E+01 3.072E-03 0.160 +6 -2.6377311458E+01 1.170E-03 0.151 +7 -2.6377313890E+01 4.396E-04 0.151 +8 -2.6377314220E+01 2.297E-04 0.146 +9 -2.6377314472E+01 1.321E-04 0.141 +10 -2.6377314413E+01 3.417E-05 0.137 +11 -2.6377314500E+01 1.322E-05 0.135 +12 -2.6377314469E+01 1.271E-06 0.140 Total number of SCF: 12 ==================================================================== Energy @@ -92,11 +92,11 @@ Entropy*kb*T : -1.2911789235E-05 (Ha) Fermi level : 2.2939659731E-01 (Ha) Average force : 4.7671471023E-01 (Ha/Bohr) Maximum force : 8.6116803317E-01 (Ha/Bohr) -Time for force calculation : 0.165 (sec) +Time for force calculation : 0.178 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.848 sec +Total walltime : 2.911 sec ___________________________________________________________________________ *************************************************************************** diff --git a/examples/BaTiO3.refstatic b/tests/examples/BaTiO3.refstatic similarity index 100% rename from examples/BaTiO3.refstatic rename to tests/examples/BaTiO3.refstatic diff --git a/examples/H2O_sheet.inpt b/tests/examples/H2O_sheet.inpt similarity index 92% rename from examples/H2O_sheet.inpt rename to tests/examples/H2O_sheet.inpt index 7040877f..ce89a1ba 100644 --- a/examples/H2O_sheet.inpt +++ b/tests/examples/H2O_sheet.inpt @@ -2,7 +2,7 @@ CELL: 5.67 5.67 18.90 FD_GRID: 12 12 38 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D EXCHANGE_CORRELATION: GGA_PBE ELEC_TEMP_TYPE: fd SMEARING: 0.003674932 diff --git a/examples/H2O_sheet.ion b/tests/examples/H2O_sheet.ion similarity index 90% rename from examples/H2O_sheet.ion rename to tests/examples/H2O_sheet.ion index 035854e2..7f5cb28d 100644 --- a/examples/H2O_sheet.ion +++ b/tests/examples/H2O_sheet.ion @@ -15,14 +15,14 @@ # as well. ATOM_TYPE: H # atom type -PSEUDO_POT: ../Pseudopotentials/H_GGA.psp8 +PSEUDO_POT: ../../Pseudopotentials/H_GGA.psp8 N_TYPE_ATOM: 2 # number of atoms of this type COORD: # coordinates follows 4.265111864110533 2.834589187490385 10.556010134214192 1.404066510870237 2.834589187490385 10.556010134214192 ATOM_TYPE: O # atom type -PSEUDO_POT: ../Pseudopotentials/O_GGA.psp8 +PSEUDO_POT: ../../Pseudopotentials/O_GGA.psp8 N_TYPE_ATOM: 1 # number of atoms of this type COORD: # coordinates follows 2.834589187490385 2.834589187490385 9.448630624967949 diff --git a/examples/H2O_sheet.reflog b/tests/examples/H2O_sheet.reflog similarity index 82% rename from examples/H2O_sheet.reflog rename to tests/examples/H2O_sheet.reflog index d45b989a..6883d19e 100644 --- a/examples/H2O_sheet.reflog +++ b/tests/examples/H2O_sheet.reflog @@ -8,7 +8,7 @@ CELL: 5.67 5.67 18.90 FD_GRID: 12 12 38 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D EXCHANGE_CORRELATION: GGA_PBE ELEC_TEMP_TYPE: fd SMEARING: 0.003674932 @@ -23,14 +23,13 @@ PRINT_ATOMS: 1 <\INPT> -Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! Reading .ion file ... Number of atom types : 2 Total number of atoms: 3 Default atomic mass for H is 1.007975 Default atomic mass for O is 15.999400 - pseudo_dir # 1 = ../Pseudopotentials/H_GGA.psp8 - pseudo_dir # 2 = ../Pseudopotentials/O_GGA.psp8 + pseudo_dir # 1 = ../../Pseudopotentials/H_GGA.psp8 + pseudo_dir # 2 = ../../Pseudopotentials/O_GGA.psp8 COORD: 4.265111864110533 2.834589187490385 10.556010134214192 @@ -48,7 +47,7 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ## Poisson tolerance not provided, choosing poisson_tol ... ## poisson_tol is set to: 1.000e-06 Creating differentiation matrices ... - Done. (0.027 sec) + Done. (0.024 sec) Estimated memory usage: Total: 17.05 MB @@ -85,36 +84,36 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! **************************************** * Eself_ref = 83.273893 * **************************************** - Done. (0.042385 s) - Time for b calculation: 0.042 seconds. + Done. (0.050077 s) + Time for b calculation: 0.050 seconds. Starting calculating nonlocal projectors ... - Done. (0.016983 s) + Done. (0.003991 s) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Starting SCF iteration... AAR converged to a relative residual of 8.60911e-07 in 67 iterations. - Poisson problem took 0.106965s + Poisson problem took 0.043143s ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 1 ============================================= Fermi energy = 1.031388 - This SCF iteration took 0.113 s. + This SCF iteration took 0.091 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 2 ============================================= Fermi energy = -0.119891 - This SCF iteration took 0.052 s. + This SCF iteration took 0.054 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 3 ============================================= Fermi energy = -0.180751 - This SCF iteration took 0.051 s. + This SCF iteration took 0.058 s. ============================================= Relaxation iteration: 1 @@ -122,12 +121,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ============================================= Fermi energy = -0.182187 AAR converged to a relative residual of 4.99747e-07 in 61 iterations. - Poisson problem took 0.036048s + Poisson problem took 0.041681s Escc = 3.01822684 Etot = -16.96614061 Eatom = -5.65538020 Error in SCF iteration: 4.6391e-01 - This SCF iteration took 0.094 s. + This SCF iteration took 0.100 s. ========================= Relaxation iteration: 1 @@ -135,25 +134,25 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.173805 AAR converged to a relative residual of 3.03865e-07 in 61 iterations. - Poisson problem took 0.036303s + Poisson problem took 0.037284s Escc = 0.52165662 Etot = -17.09861056 Eatom = -5.69953685 Error in SCF iteration: 8.4916e-02 - This SCF iteration took 0.096 s. + This SCF iteration took 0.099 s. ========================= Relaxation iteration: 1 SCF iteration number: 3 ========================= Fermi energy = -0.172765 - AAR converged to a relative residual of 5.54952e-07 in 49 iterations. - Poisson problem took 0.029013s + AAR converged to a relative residual of 5.54953e-07 in 49 iterations. + Poisson problem took 0.034055s Escc = 0.03948861 Etot = -17.10144939 Eatom = -5.70048313 Error in SCF iteration: 2.9190e-02 - This SCF iteration took 0.086 s. + This SCF iteration took 0.092 s. ========================= Relaxation iteration: 1 @@ -161,12 +160,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.173366 AAR converged to a relative residual of 7.60036e-07 in 43 iterations. - Poisson problem took 0.035120s + Poisson problem took 0.027822s Escc = 0.08628931 Etot = -17.10140280 Eatom = -5.70046760 Error in SCF iteration: 3.6104e-02 - This SCF iteration took 0.101 s. + This SCF iteration took 0.082 s. ========================= Relaxation iteration: 1 @@ -174,12 +173,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.175128 AAR converged to a relative residual of 4.27273e-07 in 43 iterations. - Poisson problem took 0.022818s + Poisson problem took 0.027775s Escc = -0.00689903 Etot = -17.10173318 Eatom = -5.70057773 Error in SCF iteration: 1.2689e-02 - This SCF iteration took 0.080 s. + This SCF iteration took 0.085 s. ========================= Relaxation iteration: 1 @@ -187,12 +186,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.179039 AAR converged to a relative residual of 1.39952e-07 in 43 iterations. - Poisson problem took 0.024749s + Poisson problem took 0.030564s Escc = -0.01374837 Etot = -17.10175263 Eatom = -5.70058421 Error in SCF iteration: 6.1743e-03 - This SCF iteration took 0.080 s. + This SCF iteration took 0.092 s. ========================= Relaxation iteration: 1 @@ -200,12 +199,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.178701 AAR converged to a relative residual of 7.94664e-07 in 25 iterations. - Poisson problem took 0.015546s + Poisson problem took 0.014061s Escc = -0.00902935 Etot = -17.10175542 Eatom = -5.70058514 Error in SCF iteration: 2.8208e-03 - This SCF iteration took 0.071 s. + This SCF iteration took 0.072 s. ========================= Relaxation iteration: 1 @@ -213,12 +212,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.178725 AAR converged to a relative residual of 9.97799e-07 in 29 iterations. - Poisson problem took 0.015206s + Poisson problem took 0.018333s Escc = -0.00000460 Etot = -17.10175516 Eatom = -5.70058505 Error in SCF iteration: 2.0049e-04 - This SCF iteration took 0.070 s. + This SCF iteration took 0.076 s. ========================= Relaxation iteration: 1 @@ -226,12 +225,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.178654 AAR converged to a relative residual of 8.24044e-07 in 13 iterations. - Poisson problem took 0.008210s + Poisson problem took 0.010480s Escc = -0.00017173 Etot = -17.10175564 Eatom = -5.70058521 Error in SCF iteration: 7.1829e-05 - This SCF iteration took 0.061 s. + This SCF iteration took 0.067 s. Finished SCF iteration in 9 steps! @@ -243,23 +242,23 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ********************************************************** Starting atomic force calculation ... - local force calculation: 0.054 s + local force calculation: 0.060 s *********************************************************** * Atomic Force * *********************************************************** Drift free forces (Ha/Bohr): - -0.031040528694906 0.001290039333674 0.016116671183374 - 0.032443316980656 0.001297175279174 0.016046084191571 - -0.001402788285750 -0.002587214612848 -0.032162755374946 + -0.031040528698812 0.001290039332022 0.016116671134951 + 0.032443316994449 0.001297175276097 0.016046084147401 + -0.001402788295637 -0.002587214608119 -0.032162755282353 - Max magnitude of forces (Ha/Bohr): 0.036217789804117 + Max magnitude of forces (Ha/Bohr): 0.036217789796793 - Time for calculating forces: 0.072760 s. + Time for calculating forces: 0.080678 s. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Final atomic positions (Cartesian) are as follows: 4.265112 2.834589 10.556010 1.404067 2.834589 10.556010 2.834589 2.834589 9.448631 - Run-time of the program: 1.323179 seconds + Run-time of the program: 1.244549 seconds diff --git a/examples/H2O_sheet.refout b/tests/examples/H2O_sheet.refout similarity index 77% rename from examples/H2O_sheet.refout rename to tests/examples/H2O_sheet.refout index 80865186..a12c715b 100644 --- a/examples/H2O_sheet.refout +++ b/tests/examples/H2O_sheet.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 20-Dec-2019 Start time: 13:53:35 * +* Date: 02-Feb-2020 Start time: 17:12:46 * *************************************************************************** Input parameters *************************************************************************** CELL: 5.670000 5.670000 18.900000 FD_GRID: 12 12 38 FD_ORDER: 12 -BOUNDARY_CONDITION: 3 +BC: P P D KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -50,12 +50,12 @@ Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 -Pseudopotential : ../Pseudopotentials/H_GGA.psp8 +Pseudopotential : ../../Pseudopotentials/H_GGA.psp8 lloc : 4 Pseudocharge radii of atom type 1 : 2.83 2.98 2.98 Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 -Pseudopotential : ../Pseudopotentials/O_GGA.psp8 +Pseudopotential : ../../Pseudopotentials/O_GGA.psp8 lloc : 4 Pseudocharge radii of atom type 2 : 6.14 6.14 5.97 Number of atoms of type 2 : 1 @@ -64,15 +64,15 @@ Estimated total memory usage : 17.05 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6553802020E+00 4.639E-01 0.216 -2 -5.6995368544E+00 8.492E-02 0.094 -3 -5.7004831313E+00 2.919E-02 0.096 -4 -5.7004676000E+00 3.610E-02 0.086 -5 -5.7005777281E+00 1.269E-02 0.101 -6 -5.7005842098E+00 6.174E-03 0.080 -7 -5.7005851410E+00 2.821E-03 0.080 -8 -5.7005850544E+00 2.005E-04 0.071 -9 -5.7005852138E+00 7.183E-05 0.070 +1 -5.6553802020E+00 4.639E-01 0.203 +2 -5.6995368544E+00 8.492E-02 0.100 +3 -5.7004831313E+00 2.919E-02 0.099 +4 -5.7004676000E+00 3.610E-02 0.092 +5 -5.7005777281E+00 1.269E-02 0.082 +6 -5.7005842098E+00 6.174E-03 0.085 +7 -5.7005851410E+00 2.821E-03 0.092 +8 -5.7005850544E+00 2.005E-04 0.072 +9 -5.7005852138E+00 7.183E-05 0.076 Total number of SCF: 9 ==================================================================== Energy @@ -83,14 +83,14 @@ Band structure energy : -4.0196453479E+00 (Ha) Exchange correlation energy : -4.3051177228E+00 (Ha) Self and correction energy : -3.6101055082E+01 (Ha) Entropy*kb*T : -1.6062354104E-06 (Ha) -Fermi level : -1.7865360782E-01 (Ha) -Average force : 3.4504618079E-02 (Ha/Bohr) -Maximum force : 3.6217789804E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Fermi level : -1.7865360781E-01 (Ha) +Average force : 3.4504618039E-02 (Ha/Bohr) +Maximum force : 3.6217789797E-02 (Ha/Bohr) +Time for force calculation : 0.081 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.323 sec +Total walltime : 1.245 sec ___________________________________________________________________________ *************************************************************************** diff --git a/examples/H2O_sheet.refstatic b/tests/examples/H2O_sheet.refstatic similarity index 73% rename from examples/H2O_sheet.refstatic rename to tests/examples/H2O_sheet.refstatic index 59817cfd..fadfd76e 100644 --- a/examples/H2O_sheet.refstatic +++ b/tests/examples/H2O_sheet.refstatic @@ -6,6 +6,6 @@ Cartesian coordinates of atoms (Bohr): 1.4040665109 2.8345891875 10.5560101342 2.8345891875 2.8345891875 9.4486306250 Atomic forces (Ha/Bohr): - -0.0310405287 0.0012900393 0.0161166712 - 0.0324433170 0.0012971753 0.0160460842 - -0.0014027883 -0.0025872146 -0.0321627554 + -0.0310405287 0.0012900393 0.0161166711 + 0.0324433170 0.0012971753 0.0160460841 + -0.0014027883 -0.0025872146 -0.0321627553 diff --git a/examples/H2O_wire.inpt b/tests/examples/H2O_wire.inpt similarity index 100% rename from examples/H2O_wire.inpt rename to tests/examples/H2O_wire.inpt diff --git a/examples/H2O_wire.ion b/tests/examples/H2O_wire.ion similarity index 91% rename from examples/H2O_wire.ion rename to tests/examples/H2O_wire.ion index dcb18e5b..c33c96ac 100644 --- a/examples/H2O_wire.ion +++ b/tests/examples/H2O_wire.ion @@ -15,14 +15,14 @@ # as well. ATOM_TYPE: H # atom type -PSEUDO_POT: ../Pseudopotentials/H.psp8 +PSEUDO_POT: ../../Pseudopotentials/H.psp8 N_TYPE_ATOM: 2 # number of atoms of this type COORD: # coordinates follows 7.369126503082081 7.000000000000000 4.430522676620148 7.369126503082081 7.000000000000000 1.569477323379852 ATOM_TYPE: O # atom type -PSEUDO_POT: ../Pseudopotentials/O.psp8 +PSEUDO_POT: ../../Pseudopotentials/O.psp8 N_TYPE_ATOM: 1 # number of atoms of this type COORD: # coordinates follows 6.261746993835837 7.000000000000000 3.000000000000000 diff --git a/examples/H2O_wire.reflog b/tests/examples/H2O_wire.reflog similarity index 77% rename from examples/H2O_wire.reflog rename to tests/examples/H2O_wire.reflog index 11ebf91c..aa6f715f 100644 --- a/examples/H2O_wire.reflog +++ b/tests/examples/H2O_wire.reflog @@ -28,8 +28,8 @@ PRINT_ATOMS: 1 Total number of atoms: 3 Default atomic mass for H is 1.007975 Default atomic mass for O is 15.999400 - pseudo_dir # 1 = ../Pseudopotentials/H.psp8 - pseudo_dir # 2 = ../Pseudopotentials/O.psp8 + pseudo_dir # 1 = ../../Pseudopotentials/H.psp8 + pseudo_dir # 2 = ../../Pseudopotentials/O.psp8 COORD: 7.369126503082081 7.000000000000000 4.430522676620148 @@ -47,7 +47,7 @@ PRINT_ATOMS: 1 ## Poisson tolerance not provided, choosing poisson_tol ... ## poisson_tol is set to: 1.000e-07 Creating differentiation matrices ... - Done. (0.047 sec) + Done. (0.057 sec) Estimated memory usage: Total: 30.64 MB @@ -77,49 +77,49 @@ PRINT_ATOMS: 1 **************************************** * Eself_ref = 69.600500 * **************************************** - Done. (0.028609 s) - Time for b calculation: 0.029 seconds. + Done. (0.036610 s) + Time for b calculation: 0.037 seconds. Starting calculating nonlocal projectors ... - Done. (0.009295 s) + Done. (0.002521 s) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Starting SCF iteration... - AAR converged to a relative residual of 7.327e-08 in 55 iterations. - Poisson problem took 0.064257s + AAR converged to a relative residual of 7.32701e-08 in 55 iterations. + Poisson problem took 0.097766s ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 1 ============================================= Fermi energy = 1.093137 - This SCF iteration took 0.107 s. + This SCF iteration took 0.159 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 2 ============================================= Fermi energy = -0.032877 - This SCF iteration took 0.055 s. + This SCF iteration took 0.060 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 3 ============================================= Fermi energy = -0.125812 - This SCF iteration took 0.055 s. + This SCF iteration took 0.059 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 4 ============================================= Fermi energy = -0.128359 - AAR converged to a relative residual of 3.56833e-08 in 49 iterations. - Poisson problem took 0.060542s + AAR converged to a relative residual of 3.56831e-08 in 49 iterations. + Poisson problem took 0.082263s Escc = 2.05913843 Etot = -17.10340446 Eatom = -5.70113482 Error in SCF iteration: 2.2099e-01 - This SCF iteration took 0.120 s. + This SCF iteration took 0.143 s. ========================= Relaxation iteration: 1 @@ -127,12 +127,12 @@ PRINT_ATOMS: 1 ========================= Fermi energy = -0.118560 AAR converged to a relative residual of 9.39638e-08 in 45 iterations. - Poisson problem took 0.051591s + Poisson problem took 0.064102s Escc = 0.28347306 Etot = -17.17408420 Eatom = -5.72469473 Error in SCF iteration: 1.0788e-01 - This SCF iteration took 0.109 s. + This SCF iteration took 0.126 s. ========================= Relaxation iteration: 1 @@ -140,12 +140,12 @@ PRINT_ATOMS: 1 ========================= Fermi energy = -0.124013 AAR converged to a relative residual of 3.53366e-08 in 43 iterations. - Poisson problem took 0.052884s + Poisson problem took 0.058849s Escc = -0.08920046 Etot = -17.17614589 Eatom = -5.72538196 Error in SCF iteration: 6.5251e-02 - This SCF iteration took 0.112 s. + This SCF iteration took 0.117 s. ========================= Relaxation iteration: 1 @@ -153,90 +153,90 @@ PRINT_ATOMS: 1 ========================= Fermi energy = -0.141157 AAR converged to a relative residual of 1.79335e-08 in 37 iterations. - Poisson problem took 0.053225s + Poisson problem took 0.052019s Escc = 0.05937320 Etot = -17.17634157 Eatom = -5.72544719 Error in SCF iteration: 4.3684e-03 - This SCF iteration took 0.113 s. + This SCF iteration took 0.109 s. ========================= Relaxation iteration: 1 SCF iteration number: 5 ========================= Fermi energy = -0.140892 - AAR converged to a relative residual of 4.34103e-08 in 37 iterations. - Poisson problem took 0.046158s + AAR converged to a relative residual of 4.34102e-08 in 37 iterations. + Poisson problem took 0.045079s Escc = -0.04344019 Etot = -17.17646166 Eatom = -5.72548722 Error in SCF iteration: 5.1207e-03 - This SCF iteration took 0.106 s. + This SCF iteration took 0.107 s. ========================= Relaxation iteration: 1 SCF iteration number: 6 ========================= Fermi energy = -0.141842 - AAR converged to a relative residual of 3.20914e-08 in 37 iterations. - Poisson problem took 0.045316s + AAR converged to a relative residual of 3.20913e-08 in 37 iterations. + Poisson problem took 0.067748s Escc = 0.02806782 Etot = -17.17646887 Eatom = -5.72548962 Error in SCF iteration: 2.8767e-03 - This SCF iteration took 0.105 s. + This SCF iteration took 0.128 s. ========================= Relaxation iteration: 1 SCF iteration number: 7 ========================= Fermi energy = -0.141507 - AAR converged to a relative residual of 8.99764e-08 in 31 iterations. - Poisson problem took 0.039337s + AAR converged to a relative residual of 8.99763e-08 in 31 iterations. + Poisson problem took 0.054902s Escc = -0.00248727 Etot = -17.17648405 Eatom = -5.72549468 Error in SCF iteration: 2.3504e-04 - This SCF iteration took 0.099 s. + This SCF iteration took 0.116 s. ========================= Relaxation iteration: 1 SCF iteration number: 8 ========================= Fermi energy = -0.141579 - AAR converged to a relative residual of 7.79978e-08 in 25 iterations. - Poisson problem took 0.034721s + AAR converged to a relative residual of 7.79977e-08 in 25 iterations. + Poisson problem took 0.055339s Escc = 0.00118292 Etot = -17.17648345 Eatom = -5.72549448 Error in SCF iteration: 1.2833e-04 - This SCF iteration took 0.095 s. + This SCF iteration took 0.119 s. ========================= Relaxation iteration: 1 SCF iteration number: 9 ========================= Fermi energy = -0.141567 - AAR converged to a relative residual of 4.98006e-08 in 19 iterations. - Poisson problem took 0.028619s + AAR converged to a relative residual of 4.98005e-08 in 19 iterations. + Poisson problem took 0.045814s Escc = 0.00009710 Etot = -17.17648396 Eatom = -5.72549465 Error in SCF iteration: 3.3451e-05 - This SCF iteration took 0.089 s. + This SCF iteration took 0.108 s. ========================= Relaxation iteration: 1 SCF iteration number: 10 ========================= Fermi energy = -0.141553 - AAR converged to a relative residual of 9.39337e-08 in 7 iterations. - Poisson problem took 0.015385s + AAR converged to a relative residual of 9.39336e-08 in 7 iterations. + Poisson problem took 0.019959s Escc = -0.00008247 Etot = -17.17648427 Eatom = -5.72549476 Error in SCF iteration: 1.6780e-05 - This SCF iteration took 0.078 s. + This SCF iteration took 0.084 s. ========================= Relaxation iteration: 1 @@ -244,12 +244,12 @@ PRINT_ATOMS: 1 ========================= Fermi energy = -0.141558 AAR converged to a relative residual of 4.36929e-08 in 7 iterations. - Poisson problem took 0.013891s + Poisson problem took 0.019514s Escc = -0.00001438 Etot = -17.17648403 Eatom = -5.72549468 Error in SCF iteration: 2.7812e-06 - This SCF iteration took 0.082 s. + This SCF iteration took 0.081 s. Finished SCF iteration in 11 steps! @@ -261,23 +261,23 @@ PRINT_ATOMS: 1 ********************************************************** Starting atomic force calculation ... - local force calculation: 0.036 s + local force calculation: 0.043 s *********************************************************** * Atomic Force * *********************************************************** Drift free forces (Ha/Bohr): - 0.023972720830750 -0.000000152640035 -0.043481812515439 - 0.023972723189752 -0.000000152335682 0.043481810467295 - -0.047945444020502 0.000000304975717 0.000000002048144 + 0.023972720837048 -0.000000152643204 -0.043481812513011 + 0.023972723195657 -0.000000152338606 0.043481810469217 + -0.047945444032706 0.000000304981810 0.000000002043795 - Max magnitude of forces (Ha/Bohr): 0.049652385276844 + Max magnitude of forces (Ha/Bohr): 0.049652385277759 - Time for calculating forces: 0.061581 s. + Time for calculating forces: 0.069338 s. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Final atomic positions (Cartesian) are as follows: 7.369127 7.000000 4.430523 7.369127 7.000000 1.569477 6.261747 7.000000 3.000000 - Run-time of the program: 1.605900 seconds + Run-time of the program: 1.844448 seconds diff --git a/examples/H2O_wire.refout b/tests/examples/H2O_wire.refout similarity index 76% rename from examples/H2O_wire.refout rename to tests/examples/H2O_wire.refout index 5b54ac45..73742beb 100644 --- a/examples/H2O_wire.refout +++ b/tests/examples/H2O_wire.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 20-Dec-2019 Start time: 13:53:37 * +* Date: 02-Feb-2020 Start time: 17:12:47 * *************************************************************************** Input parameters *************************************************************************** CELL: 14.000000 14.000000 6.000000 FD_GRID: 28 28 12 FD_ORDER: 12 -BOUNDARY_CONDITION: 4 +BC: D D P KPOINT_GRID: 1 1 1 KPOINT_SHIFT: 0 0 0 ELEC_TEMP_TYPE: fermi-dirac @@ -48,12 +48,12 @@ Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 -Pseudopotential : ../Pseudopotentials/H.psp8 +Pseudopotential : ../../Pseudopotentials/H.psp8 lloc : 4 Pseudocharge radii of atom type 1 : 2.50 2.50 2.50 Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 -Pseudopotential : ../Pseudopotentials/O.psp8 +Pseudopotential : ../../Pseudopotentials/O.psp8 lloc : 4 Pseudocharge radii of atom type 2 : 3.00 3.00 3.00 Number of atoms of type 2 : 1 @@ -62,17 +62,17 @@ Estimated total memory usage : 30.64 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.7011348215E+00 2.210E-01 0.217 -2 -5.7246947321E+00 1.079E-01 0.120 -3 -5.7253819617E+00 6.525E-02 0.109 -4 -5.7254471913E+00 4.368E-03 0.112 -5 -5.7254872203E+00 5.121E-03 0.113 -6 -5.7254896243E+00 2.877E-03 0.106 -7 -5.7254946829E+00 2.350E-04 0.105 -8 -5.7254944818E+00 1.283E-04 0.099 -9 -5.7254946540E+00 3.345E-05 0.095 -10 -5.7254947566E+00 1.678E-05 0.089 -11 -5.7254946759E+00 2.781E-06 0.078 +1 -5.7011348215E+00 2.210E-01 0.277 +2 -5.7246947321E+00 1.079E-01 0.143 +3 -5.7253819617E+00 6.525E-02 0.126 +4 -5.7254471913E+00 4.368E-03 0.117 +5 -5.7254872203E+00 5.121E-03 0.109 +6 -5.7254896243E+00 2.877E-03 0.107 +7 -5.7254946829E+00 2.350E-04 0.128 +8 -5.7254944818E+00 1.283E-04 0.116 +9 -5.7254946540E+00 3.345E-05 0.119 +10 -5.7254947566E+00 1.678E-05 0.108 +11 -5.7254946759E+00 2.781E-06 0.084 Total number of SCF: 11 ==================================================================== Energy @@ -84,13 +84,13 @@ Exchange correlation energy : -4.1452177335E+00 (Ha) Self and correction energy : -3.5516529308E+01 (Ha) Entropy*kb*T : -5.9531339030E-06 (Ha) Fermi level : -1.4155811721E-01 (Ha) -Average force : 4.9083404640E-02 (Ha/Bohr) -Maximum force : 4.9652385277E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) +Average force : 4.9083404646E-02 (Ha/Bohr) +Maximum force : 4.9652385278E-02 (Ha/Bohr) +Time for force calculation : 0.069 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.606 sec +Total walltime : 1.844 sec ___________________________________________________________________________ *************************************************************************** diff --git a/examples/H2O_wire.refstatic b/tests/examples/H2O_wire.refstatic similarity index 100% rename from examples/H2O_wire.refstatic rename to tests/examples/H2O_wire.refstatic diff --git a/examples/SiH4.inpt b/tests/examples/SiH4.inpt similarity index 89% rename from examples/SiH4.inpt rename to tests/examples/SiH4.inpt index 1bb8b76b..a5a8ee07 100644 --- a/examples/SiH4.inpt +++ b/tests/examples/SiH4.inpt @@ -1,7 +1,7 @@ # Test: SiH4 # CELL: 13 13 13 FD_GRID: 26 26 26 -BOUNDARY_CONDITION: 1 +BC: D D D RHO_TRIGGER: 4 EXCHANGE_CORRELATION: LDA_PW MAXIT_SCF: 30 diff --git a/examples/SiH4.ion b/tests/examples/SiH4.ion similarity index 88% rename from examples/SiH4.ion rename to tests/examples/SiH4.ion index 6d745d20..e4597229 100644 --- a/examples/SiH4.ion +++ b/tests/examples/SiH4.ion @@ -15,14 +15,14 @@ # as well. ATOM_TYPE: Si # atom type followed with valence charge -PSEUDO_POT: ../Pseudopotentials/Si.psp8 # pseudopotential +PSEUDO_POT: ../../Pseudopotentials/Si.psp8 # pseudopotential N_TYPE_ATOM: 1 # number of atoms of this type COORD: # coordinates follows 6.5 6.5 6.5 ATOM_TYPE: H # atom type followed with valence charge -PSEUDO_POT: ../Pseudopotentials/H.psp8 # pseudopotential +PSEUDO_POT: ../../Pseudopotentials/H.psp8 # pseudopotential N_TYPE_ATOM: 4 # number of atoms of this type COORD: # coordinates follows 8.127432021000001 8.127432021000001 8.127432021000001 diff --git a/examples/SiH4.reflog b/tests/examples/SiH4.reflog similarity index 78% rename from examples/SiH4.reflog rename to tests/examples/SiH4.reflog index b7d4b675..e277e73a 100644 --- a/examples/SiH4.reflog +++ b/tests/examples/SiH4.reflog @@ -7,7 +7,7 @@ # Test: SiH4 # CELL: 13 13 13 FD_GRID: 26 26 26 -BOUNDARY_CONDITION: 1 +BC: D D D RHO_TRIGGER: 4 EXCHANGE_CORRELATION: LDA_PW MAXIT_SCF: 30 @@ -20,14 +20,13 @@ PRINT_ATOMS: 1 <\INPT> -Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! Reading .ion file ... Number of atom types : 2 Total number of atoms: 5 Default atomic mass for Si is 28.085000 Default atomic mass for H is 1.007975 - pseudo_dir # 1 = ../Pseudopotentials/Si.psp8 - pseudo_dir # 2 = ../Pseudopotentials/H.psp8 + pseudo_dir # 1 = ../../Pseudopotentials/Si.psp8 + pseudo_dir # 2 = ../../Pseudopotentials/H.psp8 COORD: 6.500000000000000 6.500000000000000 6.500000000000000 @@ -47,7 +46,7 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ## Poisson tolerance not provided, choosing poisson_tol ... ## poisson_tol is set to: 1.000e-07 Creating differentiation matrices ... - Done. (0.085 sec) + Done. (0.096 sec) Estimated memory usage: Total: 90.51 MB @@ -80,62 +79,62 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! **************************************** * Eself_ref = 43.271414 * **************************************** - Done. (0.020777 s) - Time for b calculation: 0.021 seconds. + Done. (0.018538 s) + Time for b calculation: 0.019 seconds. Starting calculating nonlocal projectors ... - Done. (0.007898 s) + Done. (0.005684 s) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Starting SCF iteration... - AAR converged to a relative residual of 6.71363e-08 in 49 iterations. - Poisson problem took 0.138020s + AAR converged to a relative residual of 6.71362e-08 in 49 iterations. + Poisson problem took 0.167198s ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 1 ============================================= Fermi energy = 1.088407 - This SCF iteration took 0.255 s. + This SCF iteration took 0.248 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 2 ============================================= Fermi energy = 0.041695 - This SCF iteration took 0.124 s. + This SCF iteration took 0.140 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 3 ============================================= Fermi energy = -0.045757 - This SCF iteration took 0.125 s. + This SCF iteration took 0.154 s. ============================================= Relaxation iteration: 1 SCF iteration number: 1, Chebyshev cycle: 4 ============================================= Fermi energy = -0.056692 - AAR converged to a relative residual of 5.74149e-08 in 43 iterations. - Poisson problem took 0.121506s + AAR converged to a relative residual of 5.74148e-08 in 43 iterations. + Poisson problem took 0.124870s Escc = 0.84981403 Etot = -6.22587715 Eatom = -1.24517543 Error in SCF iteration: 1.3548e-01 - This SCF iteration took 0.260 s. + This SCF iteration took 0.274 s. ========================= Relaxation iteration: 1 SCF iteration number: 2 ========================= Fermi energy = -0.039170 - AAR converged to a relative residual of 4.65507e-08 in 37 iterations. - Poisson problem took 0.109434s + AAR converged to a relative residual of 4.65506e-08 in 37 iterations. + Poisson problem took 0.098176s Escc = 0.49757694 Etot = -6.23470922 Eatom = -1.24694184 Error in SCF iteration: 8.6423e-02 - This SCF iteration took 0.246 s. + This SCF iteration took 0.255 s. ========================= Relaxation iteration: 1 @@ -143,12 +142,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.010810 AAR converged to a relative residual of 3.16819e-08 in 37 iterations. - Poisson problem took 0.109089s + Poisson problem took 0.103150s Escc = -0.04580423 Etot = -6.23991302 Eatom = -1.24798260 Error in SCF iteration: 2.0754e-02 - This SCF iteration took 0.245 s. + This SCF iteration took 0.258 s. ========================= Relaxation iteration: 1 @@ -156,12 +155,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.015161 AAR converged to a relative residual of 3.87781e-08 in 31 iterations. - Poisson problem took 0.097162s + Poisson problem took 0.087060s Escc = 0.01289507 Etot = -6.23994091 Eatom = -1.24798818 Error in SCF iteration: 2.7502e-03 - This SCF iteration took 0.239 s. + This SCF iteration took 0.242 s. ========================= Relaxation iteration: 1 @@ -169,12 +168,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.014696 AAR converged to a relative residual of 9.38023e-08 in 25 iterations. - Poisson problem took 0.084333s + Poisson problem took 0.067557s Escc = 0.00013549 Etot = -6.23994755 Eatom = -1.24798951 Error in SCF iteration: 8.4361e-04 - This SCF iteration took 0.225 s. + This SCF iteration took 0.219 s. ========================= Relaxation iteration: 1 @@ -182,12 +181,12 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.014827 AAR converged to a relative residual of 9.02788e-08 in 25 iterations. - Poisson problem took 0.081397s + Poisson problem took 0.083399s Escc = 0.00023985 Etot = -6.23994956 Eatom = -1.24798991 Error in SCF iteration: 2.6532e-04 - This SCF iteration took 0.218 s. + This SCF iteration took 0.233 s. ========================= Relaxation iteration: 1 @@ -195,38 +194,38 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ========================= Fermi energy = -0.014910 AAR converged to a relative residual of 5.99809e-08 in 13 iterations. - Poisson problem took 0.058985s + Poisson problem took 0.047669s Escc = 0.00065680 Etot = -6.23994961 Eatom = -1.24798992 Error in SCF iteration: 3.0353e-04 - This SCF iteration took 0.246 s. + This SCF iteration took 0.199 s. ========================= Relaxation iteration: 1 SCF iteration number: 8 ========================= Fermi energy = -0.014848 - AAR converged to a relative residual of 7.2423e-08 in 13 iterations. - Poisson problem took 0.059235s + AAR converged to a relative residual of 7.24231e-08 in 13 iterations. + Poisson problem took 0.050147s Escc = -0.00011138 Etot = -6.23994960 Eatom = -1.24798992 Error in SCF iteration: 2.1644e-05 - This SCF iteration took 0.254 s. + This SCF iteration took 0.200 s. ========================= Relaxation iteration: 1 SCF iteration number: 9 ========================= Fermi energy = -0.014858 - AAR converged to a relative residual of 9.91976e-08 in 10 iterations. - Poisson problem took 0.047464s + AAR converged to a relative residual of 9.91977e-08 in 10 iterations. + Poisson problem took 0.041999s Escc = 0.00001114 Etot = -6.23994861 Eatom = -1.24798972 Error in SCF iteration: 9.4035e-06 - This SCF iteration took 0.217 s. + This SCF iteration took 0.194 s. Finished SCF iteration in 9 steps! @@ -238,21 +237,21 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! ********************************************************** Starting atomic force calculation ... - local force calculation: 0.031 s + local force calculation: 0.023 s *********************************************************** * Atomic Force * *********************************************************** Drift free forces (Ha/Bohr): - -0.000000073428623 -0.000000446207082 0.000000152240056 - -0.004934732182701 -0.004934581894434 -0.004934005185551 - 0.004935095152163 0.004934306891350 -0.004935939032387 - 0.004933819717261 -0.004933636206349 0.004935006865413 - -0.004934109258101 0.004934357416516 0.004934785112468 + -0.000000073428713 -0.000000446206036 0.000000152240163 + -0.004934732183124 -0.004934581895167 -0.004934005186149 + 0.004935095152343 0.004934306891451 -0.004935939032546 + 0.004933819717841 -0.004933636206970 0.004935006865775 + -0.004934109258347 0.004934357416722 0.004934785112757 - Max magnitude of forces (Ha/Bohr): 0.008547867733556 + Max magnitude of forces (Ha/Bohr): 0.008547867733810 - Time for calculating forces: 0.092601 s. + Time for calculating forces: 0.076435 s. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Final atomic positions (Cartesian) are as follows: 6.500000 6.500000 6.500000 @@ -261,4 +260,4 @@ Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! 4.872568 8.127432 4.872568 8.127432 4.872568 4.872568 - Run-time of the program: 3.195061 seconds + Run-time of the program: 3.192241 seconds diff --git a/examples/SiH4.refout b/tests/examples/SiH4.refout similarity index 77% rename from examples/SiH4.refout rename to tests/examples/SiH4.refout index 5c74ce81..c7e0c9be 100644 --- a/examples/SiH4.refout +++ b/tests/examples/SiH4.refout @@ -1,15 +1,15 @@ *************************************************************************** -* M-SPARC (Dec 17, 2019) * +* M-SPARC v1.0.0 (Feb 03, 2020) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 20-Dec-2019 Start time: 13:53:38 * +* Date: 02-Feb-2020 Start time: 17:12:50 * *************************************************************************** Input parameters *************************************************************************** CELL: 13.000000 13.000000 13.000000 FD_GRID: 26 26 26 FD_ORDER: 12 -BOUNDARY_CONDITION: 1 +BC: D D D ELEC_TEMP_TYPE: gaussian SMEARING: 0.007349864 CHEB_DEGREE: 17 @@ -45,12 +45,12 @@ Total number of atom types : 2 Total number of atoms : 5 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../Pseudopotentials/Si.psp8 +Pseudopotential : ../../Pseudopotentials/Si.psp8 lloc : 4 Pseudocharge radii of atom type 1 : 6.00 6.00 6.00 Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : H 1 -Pseudopotential : ../Pseudopotentials/H.psp8 +Pseudopotential : ../../Pseudopotentials/H.psp8 lloc : 4 Pseudocharge radii of atom type 2 : 3.00 3.00 3.00 Number of atoms of type 2 : 4 @@ -59,15 +59,15 @@ Estimated total memory usage : 90.51 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2451754296E+00 1.355E-01 0.503 -2 -1.2469418431E+00 8.642E-02 0.260 -3 -1.2479826042E+00 2.075E-02 0.246 -4 -1.2479881823E+00 2.750E-03 0.245 -5 -1.2479895103E+00 8.436E-04 0.239 -6 -1.2479899127E+00 2.653E-04 0.225 -7 -1.2479899216E+00 3.035E-04 0.218 -8 -1.2479899207E+00 2.164E-05 0.246 -9 -1.2479897227E+00 9.404E-06 0.254 +1 -1.2451754296E+00 1.355E-01 0.542 +2 -1.2469418431E+00 8.642E-02 0.274 +3 -1.2479826042E+00 2.075E-02 0.255 +4 -1.2479881823E+00 2.750E-03 0.258 +5 -1.2479895103E+00 8.436E-04 0.242 +6 -1.2479899127E+00 2.653E-04 0.219 +7 -1.2479899216E+00 3.035E-04 0.233 +8 -1.2479899207E+00 2.164E-05 0.199 +9 -1.2479897227E+00 9.404E-06 0.200 Total number of SCF: 9 ==================================================================== Energy @@ -79,13 +79,13 @@ Exchange correlation energy : -2.4796327871E+00 (Ha) Self and correction energy : -1.9078384259E+01 (Ha) Entropy*kb*T : -1.0838164359E-06 (Ha) Fermi level : -1.4858196822E-02 (Ha) -Average force : 6.8375825236E-03 (Ha/Bohr) -Maximum force : 8.5478677336E-03 (Ha/Bohr) -Time for force calculation : 0.093 (sec) +Average force : 6.8375825239E-03 (Ha/Bohr) +Maximum force : 8.5478677338E-03 (Ha/Bohr) +Time for force calculation : 0.076 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.195 sec +Total walltime : 3.192 sec ___________________________________________________________________________ *************************************************************************** diff --git a/examples/SiH4.refstatic b/tests/examples/SiH4.refstatic similarity index 100% rename from examples/SiH4.refstatic rename to tests/examples/SiH4.refstatic diff --git a/examples/run_examples.m b/tests/examples/run_examples.m similarity index 94% rename from examples/run_examples.m rename to tests/examples/run_examples.m index a62734e5..c7a8e420 100644 --- a/examples/run_examples.m +++ b/tests/examples/run_examples.m @@ -3,7 +3,7 @@ % Author: Qimen Xu % add src/ folder to path -% addpath(genpath('../src')); +% addpath(genpath('../../src')); addpath(genpath(fullfile('..','src'))); % this works for all OSs fnames = {'BaTiO3', 'H2O_sheet', 'H2O_wire', 'SiH4'};