diff --git a/WS2/LDA-2/1-scf/WS2.save/data-file-schema.xml b/WS2/LDA-2/1-scf/WS2.save/data-file-schema.xml
new file mode 100644
index 0000000..4a00b40
--- /dev/null
+++ b/WS2/LDA-2/1-scf/WS2.save/data-file-schema.xml
@@ -0,0 +1,1117 @@
+
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+ QEXSD_21.11.01
+ XML file generated by PWSCF
+ This run was terminated on: 21:44:57 9 Jun 2023
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diff --git a/WS2/LDA-2/1-scf/WS2.xml b/WS2/LDA-2/1-scf/WS2.xml
new file mode 100644
index 0000000..4a00b40
--- /dev/null
+++ b/WS2/LDA-2/1-scf/WS2.xml
@@ -0,0 +1,1117 @@
+
+
+
+
+ QEXSD_21.11.01
+ XML file generated by PWSCF
+ This run was terminated on: 21:44:57 9 Jun 2023
+
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diff --git a/WS2/LDA-2/1-scf/scf.in b/WS2/LDA-2/1-scf/scf.in
new file mode 100644
index 0000000..6593e1e
--- /dev/null
+++ b/WS2/LDA-2/1-scf/scf.in
@@ -0,0 +1,42 @@
+&control
+ prefix = 'WS2'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ calculation = 'scf'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W.upf'
+ S 78.96 'S.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+K_POINTS automatic
+6 6 1 0 0 0
diff --git a/WS2/LDA-2/1-scf/scf.out b/WS2/LDA-2/1-scf/scf.out
new file mode 100644
index 0000000..233f948
--- /dev/null
+++ b/WS2/LDA-2/1-scf/scf.out
@@ -0,0 +1,956 @@
+
+ Program PWSCF v.7.1 starts on 9Jun2023 at 21:44:56
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 224 processor cores
+ Number of MPI processes: 112
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 498702 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from scf.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 7
+ R & G space division: proc/nbgrp/npool/nimage = 16
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 12 12 4 1094 1094 226
+ Max 13 13 6 1119 1119 238
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 13
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ scf convergence threshold = 1.0E-06
+ mixing beta = 0.3000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/W.upf
+ MD5 check sum: 8a49e2019fff0b057ab5fe5c9a0ca531
+ Pseudo is Norm-conserving + core correction, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1380 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/S.upf
+ MD5 check sum: cb156da9049275a86b4f507c9016d0ed
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1132 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ atomic species valence mass pseudopotential
+ W 14.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.7698004 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 -0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.03 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.19 MB
+
+ Dynamical RAM for str. fact: 0.03 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.14 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.12 MB
+
+ Dynamical RAM for rhoin: 0.04 MB
+
+ Dynamical RAM for rho*nmix: 0.27 MB
+
+ Dynamical RAM for G-vectors: 0.07 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.12 MB
+
+ Dynamical RAM for : 0.01 MB
+
+ Dynamical RAM for psi: 0.11 MB
+
+ Dynamical RAM for hpsi: 0.11 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.08 MB
+
+ Estimated static dynamical RAM per process > 4.20 MB
+
+ Estimated max dynamical RAM per process > 4.83 MB
+
+ Estimated total dynamical RAM > 514.76 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ Initial potential from superposition of free atoms
+
+ starting charge 25.9995, renormalised to 26.0000
+
+ negative rho (up, down): 2.985E-02 0.000E+00
+ Starting wfcs are 18 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.3 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497553 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 2.1
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 54 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497511 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.81E-04, avg # of iterations = 1.7
+
+ negative rho (up, down): 2.048E-02 0.000E+00
+
+ total cpu time spent up to now is 0.4 secs
+
+ total energy = -195.54353101 Ry
+ estimated scf accuracy < 0.15493484 Ry
+
+ iteration # 2 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 55 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497501 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.96E-04, avg # of iterations = 2.5
+
+ negative rho (up, down): 1.418E-02 0.000E+00
+
+ total cpu time spent up to now is 0.5 secs
+
+ total energy = -195.54771427 Ry
+ estimated scf accuracy < 0.04424863 Ry
+
+ iteration # 3 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 55 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497494 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.70E-04, avg # of iterations = 2.3
+
+ negative rho (up, down): 7.011E-03 0.000E+00
+
+ total cpu time spent up to now is 0.5 secs
+
+ total energy = -195.54929417 Ry
+ estimated scf accuracy < 0.01135967 Ry
+
+ iteration # 4 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 55 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497488 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.37E-05, avg # of iterations = 2.1
+
+ negative rho (up, down): 6.811E-04 0.000E+00
+
+ total cpu time spent up to now is 0.6 secs
+
+ total energy = -195.54905104 Ry
+ estimated scf accuracy < 0.00252859 Ry
+
+ iteration # 5 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 56 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497486 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.73E-06, avg # of iterations = 3.6
+
+ negative rho (up, down): 2.504E-04 0.000E+00
+
+ total cpu time spent up to now is 0.7 secs
+
+ total energy = -195.54865059 Ry
+ estimated scf accuracy < 0.00324674 Ry
+
+ iteration # 6 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 56 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497482 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.73E-06, avg # of iterations = 3.0
+
+ negative rho (up, down): 9.685E-05 0.000E+00
+
+ total cpu time spent up to now is 0.8 secs
+
+ total energy = -195.54962516 Ry
+ estimated scf accuracy < 0.00117047 Ry
+
+ iteration # 7 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 56 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497476 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.50E-06, avg # of iterations = 1.0
+
+ negative rho (up, down): 1.719E-05 0.000E+00
+
+ total cpu time spent up to now is 0.8 secs
+
+ total energy = -195.54945453 Ry
+ estimated scf accuracy < 0.00067475 Ry
+
+ iteration # 8 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 56 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497474 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.60E-06, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 0.9 secs
+
+ total energy = -195.54957620 Ry
+ estimated scf accuracy < 0.00001096 Ry
+
+ iteration # 9 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 56 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497474 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.22E-08, avg # of iterations = 3.4
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -195.54958053 Ry
+ estimated scf accuracy < 0.00000701 Ry
+
+ iteration # 10 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 56 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 497472 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.69E-08, avg # of iterations = 2.4
+
+ total cpu time spent up to now is 1.0 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -74.4608 -40.5757 -40.3687 -40.3687 -16.3360 -14.8297 -8.1067 -4.5528
+ -4.5528 -4.0883 -3.2820 -3.2820 -2.1095
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2518 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3781 -40.6361 -40.6050 -40.5016 -13.8136 -13.7394 -7.6280 -7.0802
+ -6.3325 -5.6103 -5.1259 -4.2604 -1.8601
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2519 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2518 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3781 -40.6361 -40.6050 -40.5016 -13.8136 -13.7394 -7.6280 -7.0802
+ -6.3325 -5.6103 -5.1259 -4.2604 -1.8601
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ highest occupied level (ev): -1.8601
+
+! total energy = -195.54958104 Ry
+ estimated scf accuracy < 0.00000033 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = -1544.35727692 Ry
+ hartree contribution = 770.52468120 Ry
+ xc contribution = -45.49691238 Ry
+ ewald contribution = 623.77992705 Ry
+
+ convergence has been achieved in 10 iterations
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.11s CPU 0.07s WALL ( 1 calls)
+ electrons : 1.40s CPU 0.78s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.05s CPU 0.03s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls)
+ wfcinit:wfcr : 0.05s CPU 0.03s WALL ( 6 calls)
+ potinit : 0.03s CPU 0.02s WALL ( 1 calls)
+ hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 1.19s CPU 0.65s WALL ( 11 calls)
+ sum_band : 0.15s CPU 0.08s WALL ( 11 calls)
+ v_of_rho : 0.03s CPU 0.01s WALL ( 11 calls)
+ v_h : 0.00s CPU 0.00s WALL ( 11 calls)
+ v_xc : 0.02s CPU 0.01s WALL ( 11 calls)
+ mix_rho : 0.02s CPU 0.01s WALL ( 11 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.02s CPU 0.01s WALL ( 138 calls)
+ init_us_2:cp : 0.02s CPU 0.01s WALL ( 138 calls)
+ cegterg : 1.08s CPU 0.58s WALL ( 66 calls)
+
+ Called by sum_band:
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
+ sum_band:loo : 0.13s CPU 0.08s WALL ( 11 calls)
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 66 calls)
+ sum_band:ini : 0.01s CPU 0.01s WALL ( 66 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.17s CPU 0.09s WALL ( 239 calls)
+ cegterg:over : 0.05s CPU 0.03s WALL ( 179 calls)
+ cegterg:upda : 0.01s CPU 0.01s WALL ( 179 calls)
+ cegterg:last : 0.01s CPU 0.01s WALL ( 66 calls)
+ h_psi : 0.86s CPU 0.46s WALL ( 251 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 179 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.11s CPU 0.05s WALL ( 251 calls)
+ vloc_psi : 0.65s CPU 0.37s WALL ( 251 calls)
+ add_vuspsi : 0.09s CPU 0.04s WALL ( 251 calls)
+
+ General routines
+ calbec : 0.11s CPU 0.05s WALL ( 251 calls)
+ fft : 0.01s CPU 0.01s WALL ( 34 calls)
+ ffts : 0.01s CPU 0.00s WALL ( 11 calls)
+ fftw : 0.75s CPU 0.42s WALL ( 5436 calls)
+
+ Parallel routines
+
+ PWSCF : 1.63s CPU 1.13s WALL
+
+
+ This run was terminated on: 21:44:58 9Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA-2/1.1-pp/Vbh b/WS2/LDA-2/1.1-pp/Vbh
new file mode 100644
index 0000000..f592fa5
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/Vbh
@@ -0,0 +1,8760 @@
+
+ 18 18 135 18 18 135 3 2
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+ 1.0000000000000293 0.0000000000000000 0.0000000000000000
+ 0.50000000000001488 0.86602540377780324 0.0000000000000000
+ 0.0000000000000000 0.0000000000000000 7.9365079365081730
+ 71.8040750103 4.0000000000 20.0000000000 11
+ 1 W 14.00
+ 2 S 6.00
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diff --git a/WS2/LDA-2/1.1-pp/Vbh.cube b/WS2/LDA-2/1.1-pp/Vbh.cube
new file mode 100644
index 0000000..389e1cb
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/Vbh.cube
@@ -0,0 +1,7461 @@
+ Cubefile created from PWScf calculation
+Contains the selected quantity on a FFT grid
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diff --git a/WS2/LDA-2/1.1-pp/Vtot.cube b/WS2/LDA-2/1.1-pp/Vtot.cube
new file mode 100644
index 0000000..8a4bb4a
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/Vtot.cube
@@ -0,0 +1,7461 @@
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+Contains the selected quantity on a FFT grid
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diff --git a/WS2/LDA-2/1.1-pp/Vxc.cube b/WS2/LDA-2/1.1-pp/Vxc.cube
new file mode 100644
index 0000000..9832e87
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/Vxc.cube
@@ -0,0 +1,7299 @@
+Cubefile created from Siesta. By W. Kim
+Vxc.cube
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new file mode 100644
index 0000000..2c60dae
--- /dev/null
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diff --git a/WS2/LDA-2/1.1-pp/WS2.xml b/WS2/LDA-2/1.1-pp/WS2.xml
new file mode 100644
index 0000000..2c60dae
--- /dev/null
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diff --git a/WS2/LDA-2/1.1-pp/compute_Vxc.py b/WS2/LDA-2/1.1-pp/compute_Vxc.py
new file mode 100644
index 0000000..2ea68fc
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/compute_Vxc.py
@@ -0,0 +1,28 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from write_cube_mod import write_cube
+
+def main():
+ vtot = Cube("./Vtot.cube")
+ vbh = Cube("./Vbh.cube")
+ vxc_data = vtot.data - vbh.data
+ #print(vtot.natoms)
+ #print(vtot.origin)
+ #print(vtot.NX)
+ #print(vtot.X)
+ #print(vtot.dX)
+ #print(vtot.voxel_volume)
+ #print(vtot.volume)
+ #print(vtot.structure)
+ #print(vtot.structure.volume)
+ #print(vtot.data.shape)
+ print(vxc_data.shape)
+ write_cube('Vxc.cube',vxc_data,vtot.structure)
+
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA-2/1.1-pp/pp.Vbh.in b/WS2/LDA-2/1.1-pp/pp.Vbh.in
new file mode 100644
index 0000000..9f91970
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/pp.Vbh.in
@@ -0,0 +1,14 @@
+&inputpp
+ prefix = 'WS2'
+ outdir='.'
+ filplot = 'Vbh'
+ plot_num = 11
+/
+&plot
+ nfile=1
+ filepp(1)='Vbh'
+ weight(1)=1.0
+ iflag=3
+ output_format=6
+ fileout='Vbh.cube'
+/
diff --git a/WS2/LDA-2/1.1-pp/pp.Vbh.out b/WS2/LDA-2/1.1-pp/pp.Vbh.out
new file mode 100644
index 0000000..053e76a
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/pp.Vbh.out
@@ -0,0 +1,54 @@
+
+ Program POST-PROC v.7.1 starts on 5Jun2023 at 14:37: 4
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 256 processor cores
+ Number of MPI processes: 1
+ Threads/MPI process: 256
+
+ MPI processes distributed on 1 nodes
+ 483689 MiB available memory on the printing compute node when the environment starts
+
+
+ Reading xml data from directory:
+
+ ./WS2.save/
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= PW
+ ( 1 4 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+ Calling punch_plot, plot_num = 11
+ Writing data to file Vbh
+ Reading data from file Vbh
+
+ Writing data to be plotted to file Vbh.cube
+ Plot Type: 3D Output format: Gaussian cube
+
+ POST-PROC : 27.50s CPU 1.68s WALL
+
+
+ This run was terminated on: 14:37: 5 5Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/WS2/LDA-2/1.1-pp/pp.Vtot.in b/WS2/LDA-2/1.1-pp/pp.Vtot.in
new file mode 100644
index 0000000..b5f1b09
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/pp.Vtot.in
@@ -0,0 +1,14 @@
+&inputpp
+ prefix = 'WS2'
+ outdir='.'
+ filplot = 'Vtot'
+ plot_num = 1
+/
+&plot
+ nfile=1
+ filepp(1)='Vtot'
+ weight(1)=1.0
+ iflag=3
+ output_format=6
+ fileout='Vtot.cube'
+/
diff --git a/WS2/LDA-2/1.1-pp/pp.Vtot.out b/WS2/LDA-2/1.1-pp/pp.Vtot.out
new file mode 100644
index 0000000..330d565
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/pp.Vtot.out
@@ -0,0 +1,54 @@
+
+ Program POST-PROC v.7.1 starts on 5Jun2023 at 14:37:24
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 256 processor cores
+ Number of MPI processes: 1
+ Threads/MPI process: 256
+
+ MPI processes distributed on 1 nodes
+ 483708 MiB available memory on the printing compute node when the environment starts
+
+
+ Reading xml data from directory:
+
+ ./WS2.save/
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= PW
+ ( 1 4 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+ Calling punch_plot, plot_num = 1
+ Writing data to file Vtot
+ Reading data from file Vtot
+
+ Writing data to be plotted to file Vtot.cube
+ Plot Type: 3D Output format: Gaussian cube
+
+ POST-PROC : 26.55s CPU 1.65s WALL
+
+
+ This run was terminated on: 14:37:26 5Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/WS2/LDA-2/1.1-pp/read_cube.py b/WS2/LDA-2/1.1-pp/read_cube.py
new file mode 100644
index 0000000..a98cdda
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/read_cube.py
@@ -0,0 +1,23 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+
+def main():
+ vtot = Cube("./Vtot.cube")
+ print(vtot.natoms)
+ print(vtot.origin)
+ print(vtot.NX)
+ print(vtot.X)
+ print(vtot.dX)
+ print(vtot.voxel_volume)
+ print(vtot.volume)
+ print(vtot.structure)
+ print(vtot.structure.volume)
+ print(vtot.data.shape)
+
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA-2/1.1-pp/scf.in b/WS2/LDA-2/1.1-pp/scf.in
new file mode 100644
index 0000000..54d4321
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/scf.in
@@ -0,0 +1,41 @@
+&control
+ prefix = 'WS2'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ calculation = 'scf'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W.upf'
+ S 78.96 'S.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+K_POINTS automatic
+6 6 1 0 0 0
diff --git a/WS2/LDA-2/1.1-pp/scf.out b/WS2/LDA-2/1.1-pp/scf.out
new file mode 100644
index 0000000..1bb02c8
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/scf.out
@@ -0,0 +1,944 @@
+
+ Program PWSCF v.7.1 starts on 5Jun2023 at 14: 1:37
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 224 processor cores
+ Number of MPI processes: 112
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 480817 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from scf.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ K-points division: npool = 7
+ R & G space division: proc/nbgrp/npool/nimage = 16
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 12 12 4 1094 1094 226
+ Max 13 13 6 1119 1119 238
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 13
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ scf convergence threshold = 1.0E-06
+ mixing beta = 0.3000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= SLA PW NOGX NOGC
+ ( 1 4 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/W.upf
+ MD5 check sum: 8a49e2019fff0b057ab5fe5c9a0ca531
+ Pseudo is Norm-conserving + core correction, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1380 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/S.upf
+ MD5 check sum: cb156da9049275a86b4f507c9016d0ed
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1132 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ atomic species valence mass pseudopotential
+ W 14.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.7698004 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 -0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.03 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.19 MB
+
+ Dynamical RAM for str. fact: 0.03 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.14 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.12 MB
+
+ Dynamical RAM for rhoin: 0.04 MB
+
+ Dynamical RAM for rho*nmix: 0.27 MB
+
+ Dynamical RAM for G-vectors: 0.07 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.12 MB
+
+ Dynamical RAM for : 0.01 MB
+
+ Dynamical RAM for psi: 0.11 MB
+
+ Dynamical RAM for hpsi: 0.11 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.08 MB
+
+ Estimated static dynamical RAM per process > 4.20 MB
+
+ Estimated max dynamical RAM per process > 4.83 MB
+
+ Estimated total dynamical RAM > 514.76 MB
+
+ Initial potential from superposition of free atoms
+
+ starting charge 25.9995, renormalised to 26.0000
+
+ negative rho (up, down): 2.985E-02 0.000E+00
+ Starting wfcs are 18 randomized atomic wfcs
+
+ total cpu time spent up to now is 6.7 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 50 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479474 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 2.1
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 51 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479429 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.81E-04, avg # of iterations = 1.7
+
+ negative rho (up, down): 2.048E-02 0.000E+00
+
+ total cpu time spent up to now is 6.9 secs
+
+ total energy = -195.54353101 Ry
+ estimated scf accuracy < 0.15493484 Ry
+
+ iteration # 2 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 51 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479415 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.96E-04, avg # of iterations = 2.5
+
+ negative rho (up, down): 1.418E-02 0.000E+00
+
+ total cpu time spent up to now is 7.0 secs
+
+ total energy = -195.54771427 Ry
+ estimated scf accuracy < 0.04424863 Ry
+
+ iteration # 3 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479403 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.70E-04, avg # of iterations = 2.3
+
+ negative rho (up, down): 7.011E-03 0.000E+00
+
+ total cpu time spent up to now is 7.1 secs
+
+ total energy = -195.54929417 Ry
+ estimated scf accuracy < 0.01135967 Ry
+
+ iteration # 4 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479393 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.37E-05, avg # of iterations = 2.1
+
+ negative rho (up, down): 6.811E-04 0.000E+00
+
+ total cpu time spent up to now is 7.1 secs
+
+ total energy = -195.54905104 Ry
+ estimated scf accuracy < 0.00252859 Ry
+
+ iteration # 5 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479409 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.73E-06, avg # of iterations = 3.6
+
+ negative rho (up, down): 2.504E-04 0.000E+00
+
+ total cpu time spent up to now is 7.2 secs
+
+ total energy = -195.54865059 Ry
+ estimated scf accuracy < 0.00324674 Ry
+
+ iteration # 6 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479427 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.73E-06, avg # of iterations = 3.0
+
+ negative rho (up, down): 9.685E-05 0.000E+00
+
+ total cpu time spent up to now is 7.3 secs
+
+ total energy = -195.54962516 Ry
+ estimated scf accuracy < 0.00117047 Ry
+
+ iteration # 7 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479419 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.50E-06, avg # of iterations = 1.0
+
+ negative rho (up, down): 1.719E-05 0.000E+00
+
+ total cpu time spent up to now is 7.4 secs
+
+ total energy = -195.54945453 Ry
+ estimated scf accuracy < 0.00067475 Ry
+
+ iteration # 8 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479414 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.60E-06, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 7.5 secs
+
+ total energy = -195.54957620 Ry
+ estimated scf accuracy < 0.00001096 Ry
+
+ iteration # 9 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479456 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.22E-08, avg # of iterations = 3.4
+
+ total cpu time spent up to now is 7.6 secs
+
+ total energy = -195.54958053 Ry
+ estimated scf accuracy < 0.00000701 Ry
+
+ iteration # 10 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 479444 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.69E-08, avg # of iterations = 2.4
+
+ total cpu time spent up to now is 7.7 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -74.4608 -40.5757 -40.3687 -40.3687 -16.3360 -14.8297 -8.1067 -4.5528
+ -4.5528 -4.0883 -3.2820 -3.2820 -2.1095
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2518 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3781 -40.6361 -40.6050 -40.5016 -13.8136 -13.7394 -7.6280 -7.0802
+ -6.3325 -5.6103 -5.1259 -4.2604 -1.8601
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2519 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2518 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3781 -40.6361 -40.6050 -40.5016 -13.8136 -13.7394 -7.6280 -7.0802
+ -6.3325 -5.6103 -5.1259 -4.2604 -1.8601
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ highest occupied level (ev): -1.8601
+
+! total energy = -195.54958104 Ry
+ estimated scf accuracy < 0.00000033 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = -1544.35727692 Ry
+ hartree contribution = 770.52468121 Ry
+ xc contribution = -45.49691238 Ry
+ ewald contribution = 623.77992705 Ry
+
+ convergence has been achieved in 10 iterations
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.29s CPU 0.37s WALL ( 1 calls)
+ electrons : 1.61s CPU 0.96s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.06s CPU 0.05s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls)
+ wfcinit:wfcr : 0.06s CPU 0.04s WALL ( 6 calls)
+ potinit : 0.04s CPU 0.03s WALL ( 1 calls)
+ hinit0 : 0.18s CPU 0.18s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 1.38s CPU 0.80s WALL ( 11 calls)
+ sum_band : 0.16s CPU 0.11s WALL ( 11 calls)
+ v_of_rho : 0.03s CPU 0.02s WALL ( 11 calls)
+ v_h : 0.01s CPU 0.00s WALL ( 11 calls)
+ v_xc : 0.01s CPU 0.01s WALL ( 11 calls)
+ mix_rho : 0.02s CPU 0.01s WALL ( 11 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.02s CPU 0.01s WALL ( 138 calls)
+ init_us_2:cp : 0.02s CPU 0.01s WALL ( 138 calls)
+ cegterg : 1.10s CPU 0.63s WALL ( 66 calls)
+
+ Called by sum_band:
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
+ sum_band:loo : 0.15s CPU 0.10s WALL ( 11 calls)
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 66 calls)
+ sum_band:ini : 0.01s CPU 0.01s WALL ( 66 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.13s CPU 0.07s WALL ( 239 calls)
+ cegterg:over : 0.05s CPU 0.03s WALL ( 179 calls)
+ cegterg:upda : 0.02s CPU 0.01s WALL ( 179 calls)
+ cegterg:last : 0.01s CPU 0.01s WALL ( 66 calls)
+ h_psi : 0.92s CPU 0.52s WALL ( 251 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 179 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.11s CPU 0.06s WALL ( 251 calls)
+ vloc_psi : 0.72s CPU 0.42s WALL ( 251 calls)
+ add_vuspsi : 0.08s CPU 0.04s WALL ( 251 calls)
+
+ General routines
+ calbec : 0.11s CPU 0.06s WALL ( 251 calls)
+ fft : 0.18s CPU 0.17s WALL ( 34 calls)
+ ffts : 0.01s CPU 0.00s WALL ( 11 calls)
+ fftw : 0.83s CPU 0.49s WALL ( 5436 calls)
+
+ Parallel routines
+
+ PWSCF : 2.01s CPU 7.82s WALL
+
+
+ This run was terminated on: 14: 1:44 5Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA-2/1.1-pp/write_cube_mod.py b/WS2/LDA-2/1.1-pp/write_cube_mod.py
new file mode 100644
index 0000000..6799459
--- /dev/null
+++ b/WS2/LDA-2/1.1-pp/write_cube_mod.py
@@ -0,0 +1,66 @@
+import os
+import time
+import numpy as np
+from pymatgen.core.structure import Structure
+bohr2ang = 0.529177249
+
+def write_cube(fn, data, struct):
+ """
+ write a gaussian cube file from a 3D data
+
+ ---Input---
+ fn : name of output file
+
+ data : real(:,:,:)
+ data for plotting
+
+ struct : pymatgen Structure instance
+
+ """
+ print('\nStart writing cube file ', fn)
+ natom = len(struct.sites)
+ latt = (1/bohr2ang)*struct.lattice._matrix
+ at_n_lst = struct.atomic_numbers
+ origin = np.array([0.0,0.0,0.0])
+ n1, n2, n3 = data.shape
+ a1 = latt[0]/n1
+ a2 = latt[1]/n2
+ a3 = latt[2]/n3
+
+ f = open(fn, 'w')
+ f.write('Cubefile created from Siesta. By W. Kim\n')
+ f.write(fn+'\n')
+ f.write(f'{natom:6d} {origin[0]:04.6f} {origin[1]:4.6f} {origin[2]:4.6f}\n')
+ f.write(f'{n1:6d} {a1[0]:4.6f} {a1[1]:4.6f} {a1[2]:4.6f}\n')
+ f.write(f'{n2:6d} {a2[0]:4.6f} {a2[1]:4.6f} {a2[2]:4.6f}\n')
+ f.write(f'{n3:6d} {a3[0]:4.6f} {a3[1]:4.6f} {a3[2]:4.6f}\n')
+ # Atomic structure
+ print('Start writing hearder ', fn)
+ start = time.time()
+ for isite, site in enumerate(struct.sites):
+ at_n = at_n_lst[isite]
+ #at_n = 6 #Hard coded for C
+ charge = 0.0
+ x, y, z = (1/bohr2ang)*site.coords
+ f.write(f'{at_n:6d} {charge:4.6f} {x:4.6f} {y:4.6f} {z:4.6f}\n')
+
+
+ print('End writing hearder ', fn)
+
+ print('Start writing grid data ', fn)
+ # Data grid
+ count = 0
+ for ix in range(n1):
+ for iy in range(n2):
+ for iz in range(n3):
+ f.write(f' {data[ix][iy][iz]:.5E}')
+ count += 1
+ if count%6 == 0:
+ f.write('\n')
+
+ end = time.time()
+ f.close()
+ print('End writing grid data ', fn)
+ print('Writing time:', end-start)
+
+ return None
diff --git a/WS2/LDA-2/2.1-wfn/RHO b/WS2/LDA-2/2.1-wfn/RHO
new file mode 100644
index 0000000..811569a
Binary files /dev/null and b/WS2/LDA-2/2.1-wfn/RHO differ
diff --git a/WS2/LDA-2/2.1-wfn/RHO.txt b/WS2/LDA-2/2.1-wfn/RHO.txt
new file mode 100644
index 0000000..97eb12a
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/RHO.txt
@@ -0,0 +1,14 @@
+ RHO-Complex 05-Jun-2023 14:26:13 -0700
+ 1 17673 1 0 3 80.000000000000000
+ 18 18 135
+ 1449.7340824865155 5.9526372925709996 1.0000000000000293 0.0000000000000000 0.0000000000000000 0.50000000000001488 0.86602540377780324 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.9365079365081739 35.433890736909078 17.716945368454549 0.0000000000000000 17.716945368454549 35.433890736500288 0.0000000000000000 0.0000000000000000 0.0000000000000000 2231.9155163082087
+ 0.17110049107554573 1.0555296750603496 0.99999999999997069 -0.57735026919404964 0.0000000000000000 0.0000000000000000 1.1547005383880988 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.12599999999999623 1.4855238599163023 -0.74276192996672052 0.0000000000000000 -0.74276192996672052 1.4855238599334404 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7688132599955365E-002
+ 1 0 0 0 1 0 0 0 1
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000
+ 0.50000000000000977 0.28867513459259825 3.9682539682540865 74 1.0000000000000344 0.57735026918520505 3.4603174603175635 16 1.0000000000000344 0.57735026918520505 4.4761904761906086 16
+ 1
+ 17673
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diff --git a/WS2/LDA-2/2.1-wfn/RHOtot b/WS2/LDA-2/2.1-wfn/RHOtot
new file mode 100644
index 0000000..957af8a
Binary files /dev/null and b/WS2/LDA-2/2.1-wfn/RHOtot differ
diff --git a/WS2/LDA-2/2.1-wfn/RHOtot.txt b/WS2/LDA-2/2.1-wfn/RHOtot.txt
new file mode 100644
index 0000000..31549bc
--- /dev/null
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diff --git a/WS2/LDA-2/2.1-wfn/VXC b/WS2/LDA-2/2.1-wfn/VXC
new file mode 100644
index 0000000..203f113
Binary files /dev/null and b/WS2/LDA-2/2.1-wfn/VXC differ
diff --git a/WS2/LDA-2/2.1-wfn/VXC.test b/WS2/LDA-2/2.1-wfn/VXC.test
new file mode 100644
index 0000000..772b2f9
Binary files /dev/null and b/WS2/LDA-2/2.1-wfn/VXC.test differ
diff --git a/WS2/LDA-2/2.1-wfn/VXC.txt b/WS2/LDA-2/2.1-wfn/VXC.txt
new file mode 100644
index 0000000..3d01329
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/VXC.txt
@@ -0,0 +1,14 @@
+ VXC-Complex 05-Jun-2023 14:25:39 -0700
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diff --git a/WS2/LDA-2/2.1-wfn/VXC.txt.test b/WS2/LDA-2/2.1-wfn/VXC.txt.test
new file mode 100644
index 0000000..e49bad4
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/VXC.txt.test
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diff --git a/WS2/LDA-2/2.1-wfn/WS2.xml b/WS2/LDA-2/2.1-wfn/WS2.xml
new file mode 100644
index 0000000..7cff40f
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/WS2.xml
@@ -0,0 +1,1235 @@
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diff --git a/WS2/LDA-2/2.1-wfn/kpts.txt b/WS2/LDA-2/2.1-wfn/kpts.txt
new file mode 100644
index 0000000..240e33f
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/kpts.txt
@@ -0,0 +1,38 @@
+K_POINTS crystal
+36
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diff --git a/WS2/LDA-2/2.1-wfn/pw2bgw.in b/WS2/LDA-2/2.1-wfn/pw2bgw.in
new file mode 100644
index 0000000..016d831
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/pw2bgw.in
@@ -0,0 +1,26 @@
+&input_pw2bgw
+ prefix = 'WS2'
+ real_or_complex = 2
+ !wfng_flag = .false.
+ !wfng_file = 'WFN'
+ !wfng_kgrid = .false.
+ !wfng_nk1 = 6
+ !wfng_nk2 = 6
+ !wfng_nk3 = 1
+ !wfng_dk1 = 0.0
+ !wfng_dk2 = 0.0
+ !wfng_dk3 = 0.0
+ rhototg_flag = .true.
+ rhototg_file = 'RHOtot'
+ !rhog_flag = .true.
+ !rhog_file = 'RHO'
+ vxcg_flag = .false.
+ !vxcg_file = 'VXC'
+ vxc_flag = .false.
+ vxc_file = 'vxc.dat'
+ vxc_integral = 'r'
+ vxc_diag_nmin = 1
+ vxc_diag_nmax = 20
+ vxc_offdiag_nmin = 1
+ vxc_offdiag_nmax = 20
+/
diff --git a/WS2/LDA-2/2.1-wfn/pw2bgw.out b/WS2/LDA-2/2.1-wfn/pw2bgw.out
new file mode 100644
index 0000000..b72afc2
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/pw2bgw.out
@@ -0,0 +1,28 @@
+
+ Program PW2BGW v.7.1 starts on 9Jun2023 at 20:21:12
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 144 processor cores
+ Number of MPI processes: 72
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ K-points division: npool = 36
+ R & G space division: proc/nbgrp/npool/nimage = 2
+ 497728 MiB available memory on the printing compute node when the environment starts
+
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine PW2BGW (5010):
+ input_pw2bgw
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
diff --git a/WS2/LDA-2/2.1-wfn/read_VXC.py b/WS2/LDA-2/2.1-wfn/read_VXC.py
new file mode 100644
index 0000000..139c819
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/read_VXC.py
@@ -0,0 +1,27 @@
+import numpy as np
+#data = np.loadtxt('./VXC.txt', skiprows=13, dtype=np.complex128)
+#print(data)
+f = open('./RHOtot.txt', 'r')
+f.readline()
+#nsf, ng_g, ntran, cell_symmetry, nat, ecutrho = np.int32(f.readline().split())
+f.readline()
+#n1, n2, n3 = no.int32(f.readline().split())
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+ng = np.int32(f.readline().split()[0])
+gvec = np.int32(f.readline().split()).reshape((ng,3))
+print(gvec[:5])
+f.readline()
+ng = np.int32(f.readline().split()[0])
+data = f.readline().split()
+f.close()
+data = np.array([np.float64(eval(str)) for str in data]).view(np.complex128).reshape(ng)
+print(data[0:5])
+print(data.shape)
+np.savetxt('rhotot_gvec.txt',gvec)
+np.save('rhotot_pw2bgw',data)
diff --git a/WS2/LDA-2/2.1-wfn/rho_gvec.txt b/WS2/LDA-2/2.1-wfn/rho_gvec.txt
new file mode 100644
index 0000000..2a53ede
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/rho_gvec.txt
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diff --git a/WS2/LDA-2/2.1-wfn/rhotot_gvec.txt b/WS2/LDA-2/2.1-wfn/rhotot_gvec.txt
new file mode 100644
index 0000000..2a53ede
--- /dev/null
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diff --git a/WS2/LDA-2/2.1-wfn/scf.out b/WS2/LDA-2/2.1-wfn/scf.out
new file mode 100644
index 0000000..4b2ea3a
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/scf.out
@@ -0,0 +1,979 @@
+TACC: Starting up job 5407422
+TACC: Starting parallel tasks...
+[mpiexec@c204-019.frontera.tacc.utexas.edu] Sending Ctrl-C to processes as requested
+[mpiexec@c204-019.frontera.tacc.utexas.edu] Press Ctrl-C again to force abort
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AE41C26F630 Unknown Unknown Unknown
+libpthread-2.17.s 00002AE41C26C573 pthread_spin_lock Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B50D55BD630 Unknown Unknown Unknown
+libpthread-2.17.s 00002B50D55BA585 pthread_spin_lock Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B3AE7980630 Unknown Unknown Unknown
+libpthread-2.17.s 00002B3AE797D582 pthread_spin_lock Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B9852746630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9853636AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98535BCAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98535A11FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9853581F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B985364A12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9853564AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B9853157924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B98549B7555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AD81D086630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DF76AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DEFCAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DEE11FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DEC1F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DF8A12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DEA4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AD81DA97924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
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+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AD81F2F7555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002ADB314C4630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB323B4AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB3233AAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB3231F1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB322FFF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB323C812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB322E2AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002ADB31ED5924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002ADB33735555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B8BEE785630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF675AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF5FBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF5E01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF5C0F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF68912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF5A3AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B8BEF196924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
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+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B8BF09F6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B434E9FF630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F8EFAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F875AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F85A1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F83AF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F90312D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F81DAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B434F410924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
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+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B4350C70555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AC9D0CD1630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1BC1AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1B47AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1B2C1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1B0CF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1BD512D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1AEFAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AC9D16E2924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AC9D2F42555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B161942F630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A31FAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A2A5AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A28A1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A26AF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A33312D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A24DAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B1619E40924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B161B6A0555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B338F41A630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B339030AAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3390290AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33902751FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3390255F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B339031E12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3390238AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B338FE2B924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
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+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B339168B555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B33C99EA630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA8DAAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA860AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA8451FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA825F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA8EE12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA808AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B33CA3FB924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
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+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
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+libc-2.17.so 00002B33CBC5B555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AFACB989630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC879AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC7FFAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC7E41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC7C4F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC88D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC7A7AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AFACC39A924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
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+libc-2.17.so 00002AFACDBFA555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AF02A9C6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B8B6AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B83CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B8211FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B801F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B8CA12D Unknown Unknown Unknown
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+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AF02CC37555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B412C365630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D255AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D1DBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D1C01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D1A0F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D26912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D183AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B412CD76924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B412E5D6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B42F0BAF630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F1A9FAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F1A25AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F1A0A1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F19EAF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F1AB312D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F19CDAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B42F15C0924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B42F2E20555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002BA45E73B630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F62BAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F5B1AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F5961FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F576F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F63F12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F559AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002BA45F14C924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002BA4609AC555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AFFF9BA6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFAA96AC4 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFAA1CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFAA011FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFA9E1F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFAAAA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFA9C4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AFFFA5B7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AFFFBE17555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AD427047630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427F37AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427EBDAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427EA21FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427E82F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427F4B12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427E65AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AD427A58924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AD4292B8555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B98CD3B8630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE2A8AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE22EAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE2131FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE1F3F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE2BC12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE1D6AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B98CDDC9924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B98CF629555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B2C34B52630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C35A42AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C359C8AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C359AD1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C3598DF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C35A5612D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C35970AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B2C35563924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B2C36DC3555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B09EDA99630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE989AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE90FAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE8F41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE8D4F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE99D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE8B7AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B09EE4AA924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B09EFD0A555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B0CB0855630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB1745AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB16CBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB16B01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB1690F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB175912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB1673AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0CB1266924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B0CB2AC6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002ACDE6F21630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7E11AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7D97AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7D7C1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7D5CF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7E2512D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7D3FAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002ACDE7932924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002ACDE9192555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B60E75FB630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E84EBAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E8471AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E84561FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E8436F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E84FF12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E8419AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B60E800C924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B60E986C555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B9F29CE7630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2ABD7AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2AB5DAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2AB421FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2AB22F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2ABEB12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2AB05AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B9F2A6F8924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B9F2BF58555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B98C8659630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C9549AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C94CFAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C94B41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C9494F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C955D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C9477AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B98C906A924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B98CA8CA555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AAF5B264630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C154AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C0DAAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C0BF1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C09FF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C16812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C082AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AAF5BC75924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AAF5D4D5555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AC3EF5E6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F04D6AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F045CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F04411FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F0421F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F04EA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F0404AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AC3EFFF7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AC3F1857555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B6746713630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B6747603AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B6747589AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B674756E1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B674754EF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B674761712D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B6747531AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B6747124924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B6748984555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B7AD0985630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD1875AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD17FBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD17E01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD17C0F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD188912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD17A3AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B7AD1396924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B7AD2BF6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AF3B50E4630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5FD4AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5F5AAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5F3F1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5F1FF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5FE812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5F02AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AF3B5AF5924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AF3B7355555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B1959A8C630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A97CACE Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A902AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A8E71FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A8C7F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A99012D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A8AAAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B195A49D924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B195BCFD555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B2E049A6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E05896AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E0581CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E058011FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E057E1F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E058AA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E057C4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B2E053B7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B2E06C17555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B241AD63630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BC53AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BBD9AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BBBE1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BB9EF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BC6712D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BB81AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B241B774924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B241CFD4555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B085697F630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B085786FAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B08577F5AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B08577DA1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B08577BAF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B085788312D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B085779DAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0857390924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B0858BF0555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B0F0C2E1630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D1D1AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D157AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D13C1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D11CF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D1E512D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D0FFAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0F0CCF2924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B0F0E552555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AF96B302630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C1F2AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C178AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C15D1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C13DF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C20612D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C120AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AF96BD13924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AF96D573555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B607CDC6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DCB6AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DC3CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DC211FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DC01F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DCCA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DBE4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B607D7D7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B607F037555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AC881164630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC882054AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC881FDAAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC881FBF1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC881F9FF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC88206812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC881F82AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AC881B75924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AC8833D5555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B5DA32FE630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA41EEAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA4174AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA41591FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA4139F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA420212D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA411CAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B5DA3D0F924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B5DA556F555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B207A51E630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B40EAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B394AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B3791FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B359F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B42212D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B33CAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B207AF2F924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B207C78F555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B569A8BC630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B7ACAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B732AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B7171FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B6F7F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B7C012D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B6DAAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B569B2CD924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B569CB2D555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B22C1979630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C2869AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C27EFAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C27D41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C27B4F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C287D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C2797AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B22C238A924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B22C3BEA555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B0489246630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A136AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A0BCAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A0A11FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A081F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A14A12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A064AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0489C57924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B048B4B7555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B0B6CE55630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DD45AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DCCBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DCB01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DC90F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DD5912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DC73AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0B6D866924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B0B6F0C6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AE68030E630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE6811FEAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE681184AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE6811691FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE681149F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE68121212D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE68112CAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AE680D1F924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AE68257F555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AB12817D630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB12906DAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB128FF3AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB128FD81FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB128FB8F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB12908112D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB128F9BAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AB128B8E924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AB12A3EE555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AB0D2322630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D3212AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D3198AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D317D1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D315DF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D322612D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D3140AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AB0D2D33924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AB0D4593555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B22A3189630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A4079AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A3FFFAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A3FE41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A3FC4F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A408D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A3FA7AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B22A3B9A924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B22A53FA555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AB81A3C2630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B2B2AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B238AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B21D1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B1FDF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B2C612D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B1E0AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AB81ADD3924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AB81C633555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B16D04A0630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D1390AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D1316AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D12FB1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D12DBF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D13A412D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D12BEAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B16D0EB1924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B16D2711555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002ABFBE8A4630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF794AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF71AAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF6FF1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF6DFF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF7A812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF6C2AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002ABFBF2B5924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002ABFC0B15555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AC01B6D1630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C5C1AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C547AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C52C1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C50CF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C5D512D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C4EFAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AC01C0E2924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AC01D942555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AF624A0B630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF6258FBAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF625881AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF6258661FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF625846F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF62590F12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF625829AD9 MPI_Bcast Unknown Unknown
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+Image PC Routine Line Source
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+libmpi.so.12.0.0 00002B3C278E448D Unknown Unknown Unknown
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+libmpi.so.12.0.0 00002B3C27497887 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C27494B2D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C2741AAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C273FF1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C273DFF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C274A812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C273C2AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B3C26FB5924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
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+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B3C28815555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+TACC: MPI job exited with code: 1
+TACC: Shutdown complete. Exiting.
diff --git a/WS2/LDA-2/2.1-wfn/vxc_gvec.txt b/WS2/LDA-2/2.1-wfn/vxc_gvec.txt
new file mode 100644
index 0000000..2a53ede
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/vxc_gvec.txt
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diff --git a/WS2/LDA-2/2.1-wfn/wfc_h5tonpy.py b/WS2/LDA-2/2.1-wfn/wfc_h5tonpy.py
new file mode 100644
index 0000000..3545767
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/wfc_h5tonpy.py
@@ -0,0 +1,97 @@
+#!/usr/bin/env python
+import h5py
+from numpy import *
+import os
+from os.path import exists
+from scipy.spatial import KDTree
+bohr = 0.529177211 #Angstrom
+
+
+def main():
+ ibnd_lst = list(range(1, 20+1))
+ ik_lst = list(range(1,36+1))
+ savedir = './npy.save'
+ for ik in ik_lst:
+ print('Working on ik:',ik)
+ unkg_blst, miller_ids = h5tonpy(ik, ibnd_lst)
+ save(savedir+f'/Gvecs_k{ik}.npy', miller_ids)
+ save(savedir+f'/Unkg_k{ik}.npy', unkg_blst)
+ return None
+
+
+def h5tonpy(ik, ibnd_lst):
+ wfc_fn = 'WS2.save/wfc'+str(ik)+'.hdf5'.format(ik)
+ unkg_set, miller_ids, npol = read_wfc(wfc_fn)
+
+ return unkg_set[ibnd_lst[0]-1:ibnd_lst[-1],:], miller_ids
+
+
+
+def read_wfc(fn):
+
+ #Read wfc file
+ print("Read ",fn)
+ f = h5py.File(fn)
+
+ gamma_only = f.attrs['gamma_only'] # bool
+ igwx = f.attrs['igwx'] # int
+ ik = f.attrs['ik'] # int k-point index
+ ispin = f.attrs['ispin'] # int
+ nbnd = f.attrs['nbnd'] # int
+ ngw = f.attrs['ngw'] # int
+ npol = f.attrs['npol'] # int
+ scale_factor = f.attrs['scale_factor'] #float
+ xk = f.attrs['xk'] # 3 components array in Bohr^-1?
+
+ miller_ids = array(f['MillerIndices']) # (3 x 3)
+# savetxt('miller_ids.{0:03d}.txt'.format(ik),miller_ids)
+ print("\nMiller indices are saved in a text file")
+ rec_latt = zeros((3,3))
+ rec_latt[0,:] = array(f['MillerIndices'].attrs['bg1'])
+ rec_latt[1,:] = array(f['MillerIndices'].attrs['bg2'])
+ rec_latt[2,:] = array(f['MillerIndices'].attrs['bg3'])
+
+ #rec_latt = (2*pi/alat)*rec_latt
+
+
+ evc = array(f['evc'])
+ if npol == 2:
+ print('\nReading non-colinear spinor wavefunction')
+ unkg_set = read_evc_non_colinear(evc, igwx, nbnd)
+ else:
+ unkg_set = read_evc(evc, igwx, nbnd)
+# savetxt('unkg.{0:03d}.txt'.format(ik),unkg_set)
+# print("\nWavefunctions are saved in a text file")
+ return unkg_set, miller_ids, npol
+
+
+def read_evc(evc, igwx, nbnd):
+
+ print('converting the wavefunction coefficents to numpy format')
+ psi_k_set = zeros((nbnd,igwx), dtype=complex64)
+ for n, row in enumerate(evc):
+ psi = add(row[::2], 1j*row[1::2])
+ psi_k_set[n,:] = psi
+
+ print('converting a wavefunction file is done')
+
+ return psi_k_set
+
+
+def read_evc_non_colinear(evc, igwx, nbnd):
+ #if npol == 2 the len of array will be doulbed
+
+ print('converting the wavefunction coefficents to numpy format')
+ psi_k_set = zeros((nbnd,igwx*2), dtype=complex64)
+ for n, row in enumerate(evc):
+ psi = add(row[::2], 1j*row[1::2])
+ psi_k_set[n,:] = psi
+
+ print('converting a wavefunction file is done')
+
+ return psi_k_set
+
+
+
+if __name__=='__main__':
+ main()
diff --git a/WS2/LDA-2/2.1-wfn/wfn.in b/WS2/LDA-2/2.1-wfn/wfn.in
new file mode 100644
index 0000000..914a62e
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/wfn.in
@@ -0,0 +1,80 @@
+&control
+ prefix = 'WS2'
+ !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ calculation = 'bands'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ nbnd = 20
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W.upf'
+ S 78.96 'S.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+
+K_POINTS crystal
+36
+0.0000000000 0.0000000000 0.0000000000 1.0
+0.0000000000 0.1666666667 0.0000000000 1.0
+0.0000000000 0.3333333333 0.0000000000 1.0
+0.0000000000 0.5000000000 0.0000000000 1.0
+0.0000000000 0.6666666667 0.0000000000 1.0
+0.0000000000 0.8333333333 0.0000000000 1.0
+0.1666666667 0.0000000000 0.0000000000 1.0
+0.1666666667 0.1666666667 0.0000000000 1.0
+0.1666666667 0.3333333333 0.0000000000 1.0
+0.1666666667 0.5000000000 0.0000000000 1.0
+0.1666666667 0.6666666667 0.0000000000 1.0
+0.1666666667 0.8333333333 0.0000000000 1.0
+0.3333333333 0.0000000000 0.0000000000 1.0
+0.3333333333 0.1666666667 0.0000000000 1.0
+0.3333333333 0.3333333333 0.0000000000 1.0
+0.3333333333 0.5000000000 0.0000000000 1.0
+0.3333333333 0.6666666667 0.0000000000 1.0
+0.3333333333 0.8333333333 0.0000000000 1.0
+0.5000000000 0.0000000000 0.0000000000 1.0
+0.5000000000 0.1666666667 0.0000000000 1.0
+0.5000000000 0.3333333333 0.0000000000 1.0
+0.5000000000 0.5000000000 0.0000000000 1.0
+0.5000000000 0.6666666667 0.0000000000 1.0
+0.5000000000 0.8333333333 0.0000000000 1.0
+0.6666666667 0.0000000000 0.0000000000 1.0
+0.6666666667 0.1666666667 0.0000000000 1.0
+0.6666666667 0.3333333333 0.0000000000 1.0
+0.6666666667 0.5000000000 0.0000000000 1.0
+0.6666666667 0.6666666667 0.0000000000 1.0
+0.6666666667 0.8333333333 0.0000000000 1.0
+0.8333333333 0.0000000000 0.0000000000 1.0
+0.8333333333 0.1666666667 0.0000000000 1.0
+0.8333333333 0.3333333333 0.0000000000 1.0
+0.8333333333 0.5000000000 0.0000000000 1.0
+0.8333333333 0.6666666667 0.0000000000 1.0
+0.8333333333 0.8333333333 0.0000000000 1.0
diff --git a/WS2/LDA-2/2.1-wfn/wfn.out b/WS2/LDA-2/2.1-wfn/wfn.out
new file mode 100644
index 0000000..114de73
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/wfn.out
@@ -0,0 +1,618 @@
+
+ Program PWSCF v.7.1 starts on 9Jun2023 at 21: 2:22
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 144 processor cores
+ Number of MPI processes: 72
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 496723 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from wfn.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ Atomic positions and unit cell read from directory:
+ ./WS2.save/
+ Atomic positions from file used, from input discarded
+
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 36
+ R & G space division: proc/nbgrp/npool/nimage = 2
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 99 99 36 8831 8831 2002
+ Max 100 100 37 8842 8842 2017
+ Sum 199 199 73 17673 17673 4019
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 20
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/W.upf
+ MD5 check sum: 8a49e2019fff0b057ab5fe5c9a0ca531
+ Pseudo is Norm-conserving + core correction, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1380 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/S.upf
+ MD5 check sum: cb156da9049275a86b4f507c9016d0ed
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1132 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ atomic species valence mass pseudopotential
+ W 14.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 0.9622504 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 0.6735753 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 0.8660254 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0555556
+ k( 19) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 21) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 22) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( 0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 24) = ( 0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 25) = ( 0.6666667 -0.3849002 0.0000000), wk = 0.0555556
+ k( 26) = ( 0.6666667 -0.1924501 0.0000000), wk = 0.0555556
+ k( 27) = ( 0.6666667 -0.0000000 0.0000000), wk = 0.0555556
+ k( 28) = ( 0.6666667 0.1924501 0.0000000), wk = 0.0555556
+ k( 29) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0555556
+ k( 30) = ( 0.6666667 0.5773503 0.0000000), wk = 0.0555556
+ k( 31) = ( 0.8333333 -0.4811252 0.0000000), wk = 0.0555556
+ k( 32) = ( 0.8333333 -0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( 0.8333333 -0.0962250 0.0000000), wk = 0.0555556
+ k( 34) = ( 0.8333333 0.0962250 0.0000000), wk = 0.0555556
+ k( 35) = ( 0.8333333 0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( 0.8333333 0.4811252 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0555556
+ k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0555556
+ k( 24) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0555556
+ k( 25) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0555556
+ k( 30) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0555556
+ k( 31) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0555556
+ k( 36) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.33 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.33 MB
+
+ Dynamical RAM for str. fact: 0.27 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 1.14 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.91 MB
+
+ Dynamical RAM for G-vectors: 0.57 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.29 MB
+
+ Dynamical RAM for : 0.02 MB
+
+ Dynamical RAM for psi: 1.34 MB
+
+ Dynamical RAM for hpsi: 1.34 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.68 MB
+
+ Estimated static dynamical RAM per process > 7.92 MB
+
+ Estimated max dynamical RAM per process > 10.91 MB
+
+ Estimated total dynamical RAM > 785.22 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ The potential is recalculated from file :
+ ./WS2.save/charge-density
+
+ Starting wfcs are 18 randomized atomic wfcs + 2 random wfcs
+
+ Band Structure Calculation
+ Davidson diagonalization with overlap
+
+ Computing kpt #: 1 of 1 on this pool
+ total cpu time spent up to now is 0.7 secs
+
+ ethr = 3.85E-09, avg # of iterations = 18.8
+
+ total cpu time spent up to now is 0.7 secs
+
+ End of band structure calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -74.4549 -40.5699 -40.3632 -40.3632 -16.3362 -14.8306 -8.1058 -4.5505
+ -4.5505 -4.0892 -3.2805 -3.2805 -2.1076 1.1227 1.1227 1.1925
+ 1.1925 3.4606 3.7059 3.9648
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.0000 0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.0000 0.7698 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.0000 0.9623 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.1667 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.1667 0.8660 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3722 -40.6306 -40.5995 -40.4958 -13.8144 -13.7397 -7.6271 -7.0798
+ -6.3320 -5.6103 -5.1264 -4.2608 -1.8571 0.2377 1.3307 2.1553
+ 3.7662 4.9772 5.4298 7.5004
+
+ k = 0.3333 0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.6667-0.1925 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667-0.0000 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3722 -40.6306 -40.5995 -40.4958 -13.8144 -13.7397 -7.6271 -7.0798
+ -6.3320 -5.6103 -5.1264 -4.2608 -1.8571 0.2377 1.3307 2.1553
+ 3.7662 4.9772 5.4298 7.5004
+
+ k = 0.6667 0.1925 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.6667 0.5774 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333-0.4811 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.8333-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.8333 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.8333 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333 0.4811 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.24s CPU 0.23s WALL ( 1 calls)
+ electrons : 0.52s CPU 0.31s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls)
+ wfcinit:wfcr : 0.04s CPU 0.02s WALL ( 1 calls)
+ potinit : 0.02s CPU 0.02s WALL ( 1 calls)
+ hinit0 : 0.21s CPU 0.20s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 0.52s CPU 0.31s WALL ( 1 calls)
+ v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
+ v_h : 0.00s CPU 0.00s WALL ( 1 calls)
+ v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls)
+ init_us_2:cp : 0.00s CPU 0.00s WALL ( 1 calls)
+ cegterg : 0.43s CPU 0.23s WALL ( 1 calls)
+
+ Called by sum_band:
+
+ Called by *egterg:
+ cdiaghg : 0.04s CPU 0.03s WALL ( 21 calls)
+ cegterg:over : 0.08s CPU 0.03s WALL ( 20 calls)
+ cegterg:upda : 0.03s CPU 0.02s WALL ( 20 calls)
+ cegterg:last : 0.01s CPU 0.01s WALL ( 3 calls)
+ h_psi : 0.30s CPU 0.16s WALL ( 22 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.06s CPU 0.03s WALL ( 22 calls)
+ vloc_psi : 0.19s CPU 0.10s WALL ( 22 calls)
+ add_vuspsi : 0.05s CPU 0.03s WALL ( 22 calls)
+
+ General routines
+ calbec : 0.06s CPU 0.03s WALL ( 22 calls)
+ fft : 0.16s CPU 0.15s WALL ( 4 calls)
+ fftw : 0.18s CPU 0.10s WALL ( 418 calls)
+ davcio : 0.00s CPU 0.00s WALL ( 2 calls)
+
+ Parallel routines
+
+ PWSCF : 0.92s CPU 0.76s WALL
+
+
+ This run was terminated on: 21: 2:23 9Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA-2/2.1-wfn/write_kpt_sc.py b/WS2/LDA-2/2.1-wfn/write_kpt_sc.py
new file mode 100644
index 0000000..20d08bc
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/write_kpt_sc.py
@@ -0,0 +1,28 @@
+from matplotlib import pyplot as plt
+import numpy as np
+#from plot_point import plot_kpts_sc
+
+def write_kpts_sc(fn=None, grid_spec=None):
+ fn = 'kpts.txt'
+ grid_spec = [6, 6, 1]
+ nkpts = int(grid_spec[0]*grid_spec[1]*grid_spec[2])
+
+ kpt_sc = np.zeros((nkpts,3))
+ kx_points = np.linspace(0, 1, endpoint=False, num=grid_spec[0])
+ ky_points = np.linspace(0, 1, endpoint=False, num=grid_spec[1])
+ kz_points = np.linspace(0, 1, endpoint=False, num=grid_spec[2])
+
+ f = open(fn,'w')
+ f.write('K_POINTS crystal\n')
+ f.write('{0:d}\n'.format(nkpts))
+
+ for ikx, kx in enumerate(kx_points):
+ for iky, ky in enumerate(ky_points):
+ for ikz, kz in enumerate(kz_points):
+ kpt_sc[ikx+iky+ikz,:] = np.array([kx,ky,kz])
+ f.write('{0:1.10f} {1:1.10f} {2:1.10f} 1.0\n'.format(kx, ky, kz))
+ f.close()
+
+ return kpt_sc
+
+write_kpts_sc()
diff --git a/WS2/LDA-2/2.1-wfn/write_kuc_map_txt.py b/WS2/LDA-2/2.1-wfn/write_kuc_map_txt.py
new file mode 100644
index 0000000..eb0780a
--- /dev/null
+++ b/WS2/LDA-2/2.1-wfn/write_kuc_map_txt.py
@@ -0,0 +1,61 @@
+import numpy as np
+
+def main():
+ _, A_uc, _, _, _, _, = read_inp('./bfold.inp')
+ B_uc = np.linalg.inv(A_uc)
+ B_uc = np.transpose(B_uc)
+ kuc_map_crys = np.load('./kuc_map_crys.npy')
+
+ fn = 'kuc_map_crys.txt'
+ f = open(fn, 'w')
+ for mapping in kuc_map_crys:
+ for kp in mapping:
+ f.write(f'{kp[0]:1.10f} {kp[1]:1.10f} {kp[2]:1.10f} 1.0\n')
+
+ f.close()
+
+def read_kpt(f_name,B_sc):
+ # Read f_name file and return in tpba format
+ fp = open(f_name)
+ fmt = fp.readline().split()
+ nkpts = eval(fp.readline().split()[0])
+ kpts = np.loadtxt(f_name, skiprows = 2)
+ if fmt[0] == 'tpba':
+ return kpts
+ if fmt[0] == 'crystal':
+ kpts_tpba = np.zeros((nkpts, 3))
+ for ik in range(nkpts):
+ if nkpts == 1:
+ kpts_tpba[ik] = kpts[0]*B_sc[0] + kpts[1]*B_sc[1]
+ else:
+ kpts_tpba[ik] = kpts[ik, 0]*B_sc[0] + kpts[ik, 1]*B_sc[1]
+ return kpts_tpba
+
+def read_inp(f_name):
+ fp = open(f_name)
+ lines = fp.readlines()
+ A_uc = np.zeros((3,3))
+ sc = np.zeros((2,2), dtype = np.integer)
+ for i in range(len(lines)):
+ if "npools" in lines[i]:
+ w = lines[i+1].split()
+ npools = int(eval(w[0]))
+ if "alat" in lines[i]:
+ w = lines[i+1].split()
+ alat = eval(w[0])
+ if "Unit-cell vectors" in lines[i]:
+ for j in range(3):
+ w = lines[i+j + 1].split()
+ A_uc[j] = np.array([eval(w[0]), eval(w[1]), eval(w[2])])
+ if "Super-cell vectors" in lines[i]:
+ for j in range(2):
+ w = lines[i+j + 1].split()
+ sc[j] = np.array([eval(w[0]), eval(w[1])])
+ if "QE_command" in lines[i]:
+ QE_cmd = lines[i+1].rstrip()
+ if "QE_input_file" in lines[i]:
+ QE_inp = lines[i+1].rstrip()
+ return alat, A_uc, sc, npools, QE_cmd, QE_inp
+
+if __name__=='__main__':
+ main()
diff --git a/WS2/LDA-2/2.2-wfn/RHO b/WS2/LDA-2/2.2-wfn/RHO
new file mode 100644
index 0000000..376f23d
Binary files /dev/null and b/WS2/LDA-2/2.2-wfn/RHO differ
diff --git a/WS2/LDA-2/2.2-wfn/RHO.txt b/WS2/LDA-2/2.2-wfn/RHO.txt
new file mode 100644
index 0000000..ac58a91
--- /dev/null
+++ b/WS2/LDA-2/2.2-wfn/RHO.txt
@@ -0,0 +1,14 @@
+ RHO-Complex 09-Jun-2023 21:51:52 -0700
+ 1 17673 1 0 3 80.000000000000000
+ 18 18 135
+ 1449.7340824865155 5.9526372925709996 1.0000000000000293 0.0000000000000000 0.0000000000000000 0.50000000000001488 0.86602540377780324 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.9365079365081739 35.433890736909078 17.716945368454549 0.0000000000000000 17.716945368454549 35.433890736500288 0.0000000000000000 0.0000000000000000 0.0000000000000000 2231.9155163082087
+ 0.17110049107554573 1.0555296750603496 0.99999999999997069 -0.57735026919404964 0.0000000000000000 0.0000000000000000 1.1547005383880988 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.12599999999999623 1.4855238599163023 -0.74276192996672052 0.0000000000000000 -0.74276192996672052 1.4855238599334404 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7688132599955365E-002
+ 1 0 0 0 1 0 0 0 1
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000
+ 0.50000000000000977 0.28867513459259825 3.9682539682540865 74 1.0000000000000344 0.57735026918520505 3.4603174603175635 16 1.0000000000000344 0.57735026918520505 4.4761904761906086 16
+ 1
+ 17673
+ 0 0 0 0 0 -1 0 0 1 0 0 -2 0 0 2 0 0 -3 0 0 3 0 0 -4 0 0 4 0 0 -5 0 0 5 0 0 -6 0 0 6 0 0 -7 0 0 7 0 0 -8 0 0 8 0 0 -9 0 0 9 -1 -1 0 -1 0 0 0 -1 0 0 1 0 1 0 0 1 1 0 -1 -1 -1 -1 -1 1 -1 0 -1 -1 0 1 0 -1 -1 0 -1 1 0 1 -1 0 1 1 1 0 -1 1 0 1 1 1 -1 1 1 1 -1 -1 -2 -1 -1 2 -1 0 -2 -1 0 2 0 -1 -2 0 -1 2 0 1 -2 0 1 2 1 0 -2 1 0 2 1 1 -2 1 1 2 -1 -1 -3 -1 -1 3 -1 0 -3 -1 0 3 0 -1 -3 0 -1 3 0 1 -3 0 1 3 1 0 -3 1 0 3 1 1 -3 1 1 3 -1 -1 -4 -1 -1 4 -1 0 -4 -1 0 4 0 -1 -4 0 -1 4 0 1 -4 0 1 4 1 0 -4 1 0 4 1 1 -4 1 1 4 0 0 -10 0 0 10 -1 -1 -5 -1 -1 5 -1 0 -5 -1 0 5 0 -1 -5 0 -1 5 0 1 -5 0 1 5 1 0 -5 1 0 5 1 1 -5 1 1 5 -1 -1 -6 -1 -1 6 -1 0 -6 -1 0 6 0 -1 -6 0 -1 6 0 1 -6 0 1 6 1 0 -6 1 0 6 1 1 -6 1 1 6 0 0 -11 0 0 11 -1 -1 -7 -1 -1 7 -1 0 -7 -1 0 7 0 -1 -7 0 -1 7 0 1 -7 0 1 7 1 0 -7 1 0 7 1 1 -7 1 1 7 0 0 -12 0 0 12 -1 -1 -8 -1 -1 8 -1 0 -8 -1 0 8 0 -1 -8 0 -1 8 0 1 -8 0 1 8 1 0 -8 1 0 8 1 1 -8 1 1 8 -1 -1 -9 -1 -1 9 -1 0 -9 -1 0 9 0 -1 -9 0 -1 9 0 1 -9 0 1 9 1 0 -9 1 0 9 1 1 -9 1 1 9 0 0 -13 0 0 13 -1 -1 -10 -1 -1 10 -1 0 -10 -1 0 10 0 -1 -10 0 -1 10 0 1 -10 0 1 10 1 0 -10 1 0 10 1 1 -10 1 1 10 0 0 -14 0 0 14 -1 -1 -11 -1 -1 11 -1 0 -11 -1 0 11 0 -1 -11 0 -1 11 0 1 -11 0 1 11 1 0 -11 1 0 11 1 1 -11 1 1 11 0 0 -15 0 0 15 -1 -1 -12 -1 -1 12 -1 0 -12 -1 0 12 0 -1 -12 0 -1 12 0 1 -12 0 1 12 1 0 -12 1 0 12 1 1 -12 1 1 12 -2 -1 0 -1 -2 0 -1 1 0 1 -1 0 1 2 0 2 1 0 -2 -1 -1 -2 -1 1 -1 -2 -1 -1 -2 1 -1 1 -1 -1 1 1 1 -1 -1 1 -1 1 1 2 -1 1 2 1 2 1 -1 2 1 1 -1 -1 -13 -1 -1 13 -1 0 -13 -1 0 13 0 -1 -13 0 -1 13 0 1 -13 0 1 13 1 0 -13 1 0 13 1 1 -13 1 1 13 -2 -1 -2 -2 -1 2 -1 -2 -2 -1 -2 2 -1 1 -2 -1 1 2 1 -1 -2 1 -1 2 1 2 -2 1 2 2 2 1 -2 2 1 2 0 0 -16 0 0 16 -2 -1 -3 -2 -1 3 -1 -2 -3 -1 -2 3 -1 1 -3 -1 1 3 1 -1 -3 1 -1 3 1 2 -3 1 2 3 2 1 -3 2 1 3 -2 -1 -4 -2 -1 4 -1 -2 -4 -1 -2 4 -1 1 -4 -1 1 4 1 -1 -4 1 -1 4 1 2 -4 1 2 4 2 1 -4 2 1 4 -2 -1 -5 -2 -1 5 -1 -2 -5 -1 -2 5 -1 1 -5 -1 1 5 1 -1 -5 1 -1 5 1 2 -5 1 2 5 2 1 -5 2 1 5 -1 -1 -14 -1 -1 14 -1 0 -14 -1 0 14 0 -1 -14 0 -1 14 0 1 -14 0 1 14 1 0 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-1 -10 -2 -1 10 -1 -2 -10 -1 -2 10 -1 1 -10 -1 1 10 1 -1 -10 1 -1 10 1 2 -10 1 2 10 2 1 -10 2 1 10 -2 -2 -5 -2 -2 5 -2 0 -5 -2 0 5 0 -2 -5 0 -2 5 0 2 -5 0 2 5 2 0 -5 2 0 5 2 2 -5 2 2 5 0 0 -19 0 0 19 -2 -2 -6 -2 -2 6 -2 0 -6 -2 0 6 0 -2 -6 0 -2 6 0 2 -6 0 2 6 2 0 -6 2 0 6 2 2 -6 2 2 6 -2 -1 -11 -2 -1 11 -1 -2 -11 -1 -2 11 -1 1 -11 -1 1 11 1 -1 -11 1 -1 11 1 2 -11 1 2 11 2 1 -11 2 1 11 -1 -1 -17 -1 -1 17 -1 0 -17 -1 0 17 0 -1 -17 0 -1 17 0 1 -17 0 1 17 1 0 -17 1 0 17 1 1 -17 1 1 17 -2 -2 -7 -2 -2 7 -2 0 -7 -2 0 7 0 -2 -7 0 -2 7 0 2 -7 0 2 7 2 0 -7 2 0 7 2 2 -7 2 2 7 -2 -1 -12 -2 -1 12 -1 -2 -12 -1 -2 12 -1 1 -12 -1 1 12 1 -1 -12 1 -1 12 1 2 -12 1 2 12 2 1 -12 2 1 12 -2 -2 -8 -2 -2 8 -2 0 -8 -2 0 8 0 -2 -8 0 -2 8 0 2 -8 0 2 8 2 0 -8 2 0 8 2 2 -8 2 2 8 0 0 -20 0 0 20 -1 -1 -18 -1 -1 18 -1 0 -18 -1 0 18 0 -1 -18 0 -1 18 0 1 -18 0 1 18 1 0 -18 1 0 18 1 1 -18 1 1 18 -2 -2 -9 -2 -2 9 -2 0 -9 -2 0 9 0 -2 -9 0 -2 9 0 2 -9 0 2 9 2 0 -9 2 0 9 2 2 -9 2 2 9 -2 -1 -13 -2 -1 13 -1 -2 -13 -1 -2 13 -1 1 -13 -1 1 13 1 -1 -13 1 -1 13 1 2 -13 1 2 13 2 1 -13 2 1 13 -2 -2 -10 -2 -2 10 -2 0 -10 -2 0 10 0 -2 -10 0 -2 10 0 2 -10 0 2 10 2 0 -10 2 0 10 2 2 -10 2 2 10 0 0 -21 0 0 21 -1 -1 -19 -1 -1 19 -1 0 -19 -1 0 19 0 -1 -19 0 -1 19 0 1 -19 0 1 19 1 0 -19 1 0 19 1 1 -19 1 1 19 -2 -1 -14 -2 -1 14 -1 -2 -14 -1 -2 14 -1 1 -14 -1 1 14 1 -1 -14 1 -1 14 1 2 -14 1 2 14 2 1 -14 2 1 14 -2 -2 -11 -2 -2 11 -2 0 -11 -2 0 11 0 -2 -11 0 -2 11 0 2 -11 0 2 11 2 0 -11 2 0 11 2 2 -11 2 2 11 -2 -1 -15 -2 -1 15 -1 -2 -15 -1 -2 15 -1 1 -15 -1 1 15 1 -1 -15 1 -1 15 1 2 -15 1 2 15 2 1 -15 2 1 15 -2 -2 -12 -2 -2 12 -2 0 -12 -2 0 12 0 -2 -12 0 -2 12 0 2 -12 0 2 12 2 0 -12 2 0 12 2 2 -12 2 2 12 -1 -1 -20 -1 -1 20 -1 0 -20 -1 0 20 0 -1 -20 0 -1 20 0 1 -20 0 1 20 1 0 -20 1 0 20 1 1 -20 1 1 20 0 0 -22 0 0 22 -2 -2 -13 -2 -2 13 -2 0 -13 -2 0 13 0 -2 -13 0 -2 13 0 2 -13 0 2 13 2 0 -13 2 0 13 2 2 -13 2 2 13 -2 -1 -16 -2 -1 16 -1 -2 -16 -1 -2 16 -1 1 -16 -1 1 16 1 -1 -16 1 -1 16 1 2 -16 1 2 16 2 1 -16 2 1 16 -1 -1 -21 -1 -1 21 -1 0 -21 -1 0 21 0 -1 -21 0 -1 21 0 1 -21 0 1 21 1 0 -21 1 0 21 1 1 -21 1 1 21 0 0 -23 0 0 23 -2 -2 -14 -2 -2 14 -2 0 -14 -2 0 14 0 -2 -14 0 -2 14 0 2 -14 0 2 14 2 0 -14 2 0 14 2 2 -14 2 2 14 -2 -1 -17 -2 -1 17 -1 -2 -17 -1 -2 17 -1 1 -17 -1 1 17 1 -1 -17 1 -1 17 1 2 -17 1 2 17 2 1 -17 2 1 17 -2 -2 -15 -2 -2 15 -2 0 -15 -2 0 15 0 -2 -15 0 -2 15 0 2 -15 0 2 15 2 0 -15 2 0 15 2 2 -15 2 2 15 -1 -1 -22 -1 -1 22 -1 0 -22 -1 0 22 0 -1 -22 0 -1 22 0 1 -22 0 1 22 1 0 -22 1 0 22 1 1 -22 1 1 22 -2 -1 -18 -2 -1 18 -1 -2 -18 -1 -2 18 -1 1 -18 -1 1 18 1 -1 -18 1 -1 18 1 2 -18 1 2 18 2 1 -18 2 1 18 0 0 -24 0 0 24 -3 -2 0 -3 -1 0 -2 -3 0 -2 1 0 -1 -3 0 -1 2 0 1 -2 0 1 3 0 2 -1 0 2 3 0 3 1 0 3 2 0 -3 -2 -1 -3 -2 1 -3 -1 -1 -3 -1 1 -2 -3 -1 -2 -3 1 -2 1 -1 -2 1 1 -1 -3 -1 -1 -3 1 -1 2 -1 -1 2 1 1 -2 -1 1 -2 1 1 3 -1 1 3 1 2 -1 -1 2 -1 1 2 3 -1 2 3 1 3 1 -1 3 1 1 3 2 -1 3 2 1 -3 -2 -2 -3 -2 2 -3 -1 -2 -3 -1 2 -2 -3 -2 -2 -3 2 -2 1 -2 -2 1 2 -1 -3 -2 -1 -3 2 -1 2 -2 -1 2 2 1 -2 -2 1 -2 2 1 3 -2 1 3 2 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diff --git a/WS2/LDA-2/2.2-wfn/RHOtot b/WS2/LDA-2/2.2-wfn/RHOtot
new file mode 100644
index 0000000..6e58c22
Binary files /dev/null and b/WS2/LDA-2/2.2-wfn/RHOtot differ
diff --git a/WS2/LDA-2/2.2-wfn/RHOtot.txt b/WS2/LDA-2/2.2-wfn/RHOtot.txt
new file mode 100644
index 0000000..89e7bf1
--- /dev/null
+++ b/WS2/LDA-2/2.2-wfn/RHOtot.txt
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diff --git a/WS2/LDA-2/2.2-wfn/VXC b/WS2/LDA-2/2.2-wfn/VXC
new file mode 100644
index 0000000..efe77e8
Binary files /dev/null and b/WS2/LDA-2/2.2-wfn/VXC differ
diff --git a/WS2/LDA-2/2.2-wfn/VXC.txt b/WS2/LDA-2/2.2-wfn/VXC.txt
new file mode 100644
index 0000000..95470c4
--- /dev/null
+++ b/WS2/LDA-2/2.2-wfn/VXC.txt
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+ 0.000000000000000e0 7.698003589638667e-1 0.000000000000000e0
+ 0.000000000000000e0 9.622504486182308e-1 0.000000000000000e0
+ 1.666666666999902e-1 -9.622504488491712e-2 0.000000000000000e0
+ 1.666666666999902e-1 9.622504488491703e-2 0.000000000000000e0
+ 1.666666666999902e-1 2.886751345392811e-1 0.000000000000000e0
+ 1.666666666999902e-1 4.811252243091153e-1 0.000000000000000e0
+ 1.666666666999902e-1 6.735753140789495e-1 0.000000000000000e0
+ 1.666666666999902e-1 8.660254037333136e-1 0.000000000000000e0
+ 3.333333332999804e-1 -1.924500897120992e-1 0.000000000000000e0
+ 3.333333332999804e-1 5.773494545941091e-11 0.000000000000000e0
+ 3.333333332999804e-1 1.924500897120991e-1 0.000000000000000e0
+ 3.333333332999804e-1 3.849001794819333e-1 0.000000000000000e0
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+ 4.999999999999707e-1 -2.886751345970163e-1 0.000000000000000e0
+ 4.999999999999707e-1 -9.622504482718220e-2 0.000000000000000e0
+ 4.999999999999707e-1 9.622504482718195e-2 0.000000000000000e0
+ 4.999999999999707e-1 2.886751345970161e-1 0.000000000000000e0
+ 4.999999999999707e-1 4.811252243668503e-1 0.000000000000000e0
+ 4.999999999999707e-1 6.735753140212144e-1 0.000000000000000e0
+ 6.666666666999609e-1 -3.849001794819334e-1 0.000000000000000e0
+ 6.666666666999609e-1 -1.924500897120993e-1 0.000000000000000e0
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+ 6.666666666999609e-1 1.924500897120991e-1 0.000000000000000e0
+ 6.666666666999609e-1 3.849001794819332e-1 0.000000000000000e0
+ 6.666666666999609e-1 5.773502691362973e-1 0.000000000000000e0
+ 8.333333332999512e-1 -4.811252243091156e-1 0.000000000000000e0
+ 8.333333332999512e-1 -2.886751345392814e-1 0.000000000000000e0
+ 8.333333332999512e-1 -9.622504488491730e-2 0.000000000000000e0
+ 8.333333332999512e-1 9.622504488491689e-2 0.000000000000000e0
+ 8.333333332999512e-1 2.886751346547510e-1 0.000000000000000e0
+ 8.333333332999512e-1 4.811252243091151e-1 0.000000000000000e0
+
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+ none
+ 1.000000000000000e2
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+
+ true
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+ 0
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+ 7.237279999999999e-1
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+ 9.274300000000002e-2
+ 7.337689399719238e-2
+
+
+ 5.831100000000000e-2
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+
+
+ 6.762999999999991e-3
+ 6.762981414794922e-3
+
+
+ 1.882300000000001e-2
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+
+ 6.890000000000008e-3
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+ 4.396199999999895e-2
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+ 4.002000000000006e-3
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+ 0.000000000000000e0
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+ 1.139000000000001e-3
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+
+ 8.650000000000047e-4
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+
+ 4.126399999999986e-2
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+
+
+ 6.749999999999812e-4
+ 6.749629974365234e-4
+
+
+ 4.279700000000000e-1
+ 2.272319793701172e-1
+
+
+ 1.435999999999993e-3
+ 1.435995101928711e-3
+
+
+ 4.090000000000016e-2
+ 1.965546607971191e-2
+
+
+ 4.990000000000272e-4
+ 4.992485046386719e-4
+
+
+ 5.477299999999985e-2
+ 2.839779853820801e-2
+
+
+ 4.042000000000002e-2
+ 2.469325065612793e-2
+
+
+ 1.807400000000003e-2
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+
+
+ 1.789999999999958e-3
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+
+
+ 0.000000000000000e0
+ 9.536743164062500e-7
+
+
+
+
diff --git a/WS2/LDA-2/2.2-wfn/pw2bgw.in b/WS2/LDA-2/2.2-wfn/pw2bgw.in
new file mode 100644
index 0000000..edd562d
--- /dev/null
+++ b/WS2/LDA-2/2.2-wfn/pw2bgw.in
@@ -0,0 +1,26 @@
+&input_pw2bgw
+ prefix = 'WS2'
+ real_or_complex = 2
+ !wfng_flag = .false.
+ !wfng_file = 'WFN'
+ !wfng_kgrid = .false.
+ !wfng_nk1 = 6
+ !wfng_nk2 = 6
+ !wfng_nk3 = 1
+ !wfng_dk1 = 0.0
+ !wfng_dk2 = 0.0
+ !wfng_dk3 = 0.0
+ !rhototg_flag = .true.
+ !rhototg_file = 'RHOtot'
+ rhog_flag = .true.
+ rhog_file = 'RHO'
+ vxcg_flag = .true.
+ vxcg_file = 'VXC'
+ vxc_flag = .true.
+ vxc_file = 'vxc.dat'
+ vxc_integral = 'r'
+ vxc_diag_nmin = 1
+ vxc_diag_nmax = 20
+ vxc_offdiag_nmin = 1
+ vxc_offdiag_nmax = 20
+/
diff --git a/WS2/LDA-2/2.2-wfn/scf.in b/WS2/LDA-2/2.2-wfn/scf.in
new file mode 100644
index 0000000..6593e1e
--- /dev/null
+++ b/WS2/LDA-2/2.2-wfn/scf.in
@@ -0,0 +1,42 @@
+&control
+ prefix = 'WS2'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ calculation = 'scf'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W.upf'
+ S 78.96 'S.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+K_POINTS automatic
+6 6 1 0 0 0
diff --git a/WS2/LDA-2/2.2-wfn/scf.out b/WS2/LDA-2/2.2-wfn/scf.out
new file mode 100644
index 0000000..005b797
--- /dev/null
+++ b/WS2/LDA-2/2.2-wfn/scf.out
@@ -0,0 +1,956 @@
+
+ Program PWSCF v.7.1 starts on 9Jun2023 at 21: 0:28
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 224 processor cores
+ Number of MPI processes: 112
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 496877 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from scf.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 7
+ R & G space division: proc/nbgrp/npool/nimage = 16
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 12 12 4 1094 1094 226
+ Max 13 13 6 1119 1119 238
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 13
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ scf convergence threshold = 1.0E-06
+ mixing beta = 0.3000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/W.upf
+ MD5 check sum: 8a49e2019fff0b057ab5fe5c9a0ca531
+ Pseudo is Norm-conserving + core correction, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1380 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/S.upf
+ MD5 check sum: cb156da9049275a86b4f507c9016d0ed
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1132 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ atomic species valence mass pseudopotential
+ W 14.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.7698004 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 -0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.03 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.19 MB
+
+ Dynamical RAM for str. fact: 0.03 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.14 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.12 MB
+
+ Dynamical RAM for rhoin: 0.04 MB
+
+ Dynamical RAM for rho*nmix: 0.27 MB
+
+ Dynamical RAM for G-vectors: 0.07 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.12 MB
+
+ Dynamical RAM for : 0.01 MB
+
+ Dynamical RAM for psi: 0.11 MB
+
+ Dynamical RAM for hpsi: 0.11 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.08 MB
+
+ Estimated static dynamical RAM per process > 4.20 MB
+
+ Estimated max dynamical RAM per process > 4.83 MB
+
+ Estimated total dynamical RAM > 514.76 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ Initial potential from superposition of free atoms
+
+ starting charge 25.9995, renormalised to 26.0000
+
+ negative rho (up, down): 2.985E-02 0.000E+00
+ Starting wfcs are 18 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.4 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 50 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496052 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 2.1
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 51 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496031 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.81E-04, avg # of iterations = 1.7
+
+ negative rho (up, down): 2.048E-02 0.000E+00
+
+ total cpu time spent up to now is 0.5 secs
+
+ total energy = -195.54353101 Ry
+ estimated scf accuracy < 0.15493484 Ry
+
+ iteration # 2 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496025 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.96E-04, avg # of iterations = 2.5
+
+ negative rho (up, down): 1.418E-02 0.000E+00
+
+ total cpu time spent up to now is 0.6 secs
+
+ total energy = -195.54771427 Ry
+ estimated scf accuracy < 0.04424863 Ry
+
+ iteration # 3 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496022 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.70E-04, avg # of iterations = 2.3
+
+ negative rho (up, down): 7.011E-03 0.000E+00
+
+ total cpu time spent up to now is 0.7 secs
+
+ total energy = -195.54929417 Ry
+ estimated scf accuracy < 0.01135967 Ry
+
+ iteration # 4 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496018 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.37E-05, avg # of iterations = 2.1
+
+ negative rho (up, down): 6.811E-04 0.000E+00
+
+ total cpu time spent up to now is 0.8 secs
+
+ total energy = -195.54905104 Ry
+ estimated scf accuracy < 0.00252859 Ry
+
+ iteration # 5 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496013 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.73E-06, avg # of iterations = 3.6
+
+ negative rho (up, down): 2.504E-04 0.000E+00
+
+ total cpu time spent up to now is 0.9 secs
+
+ total energy = -195.54865059 Ry
+ estimated scf accuracy < 0.00324674 Ry
+
+ iteration # 6 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496010 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.73E-06, avg # of iterations = 3.0
+
+ negative rho (up, down): 9.685E-05 0.000E+00
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -195.54962516 Ry
+ estimated scf accuracy < 0.00117047 Ry
+
+ iteration # 7 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496006 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.50E-06, avg # of iterations = 1.0
+
+ negative rho (up, down): 1.719E-05 0.000E+00
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -195.54945453 Ry
+ estimated scf accuracy < 0.00067475 Ry
+
+ iteration # 8 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496006 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.60E-06, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 1.1 secs
+
+ total energy = -195.54957620 Ry
+ estimated scf accuracy < 0.00001096 Ry
+
+ iteration # 9 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496004 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.22E-08, avg # of iterations = 3.4
+
+ total cpu time spent up to now is 1.2 secs
+
+ total energy = -195.54958053 Ry
+ estimated scf accuracy < 0.00000701 Ry
+
+ iteration # 10 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496001 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.69E-08, avg # of iterations = 2.4
+
+ total cpu time spent up to now is 1.3 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -74.4608 -40.5757 -40.3687 -40.3687 -16.3360 -14.8297 -8.1067 -4.5528
+ -4.5528 -4.0883 -3.2820 -3.2820 -2.1095
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2518 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3781 -40.6361 -40.6050 -40.5016 -13.8136 -13.7394 -7.6280 -7.0802
+ -6.3325 -5.6103 -5.1259 -4.2604 -1.8601
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2519 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2518 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3781 -40.6361 -40.6050 -40.5016 -13.8136 -13.7394 -7.6280 -7.0802
+ -6.3325 -5.6103 -5.1259 -4.2604 -1.8601
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ highest occupied level (ev): -1.8601
+
+! total energy = -195.54958104 Ry
+ estimated scf accuracy < 0.00000033 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = -1544.35727692 Ry
+ hartree contribution = 770.52468120 Ry
+ xc contribution = -45.49691238 Ry
+ ewald contribution = 623.77992705 Ry
+
+ convergence has been achieved in 10 iterations
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.26s CPU 0.22s WALL ( 1 calls)
+ electrons : 1.48s CPU 0.88s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.05s CPU 0.03s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls)
+ wfcinit:wfcr : 0.04s CPU 0.03s WALL ( 6 calls)
+ potinit : 0.03s CPU 0.02s WALL ( 1 calls)
+ hinit0 : 0.18s CPU 0.16s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 1.27s CPU 0.74s WALL ( 11 calls)
+ sum_band : 0.15s CPU 0.09s WALL ( 11 calls)
+ v_of_rho : 0.03s CPU 0.01s WALL ( 11 calls)
+ v_h : 0.01s CPU 0.00s WALL ( 11 calls)
+ v_xc : 0.02s CPU 0.01s WALL ( 11 calls)
+ mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.03s CPU 0.02s WALL ( 138 calls)
+ init_us_2:cp : 0.03s CPU 0.02s WALL ( 138 calls)
+ cegterg : 1.05s CPU 0.62s WALL ( 66 calls)
+
+ Called by sum_band:
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
+ sum_band:loo : 0.14s CPU 0.08s WALL ( 11 calls)
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 66 calls)
+ sum_band:ini : 0.01s CPU 0.01s WALL ( 66 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.12s CPU 0.07s WALL ( 239 calls)
+ cegterg:over : 0.06s CPU 0.03s WALL ( 179 calls)
+ cegterg:upda : 0.02s CPU 0.01s WALL ( 179 calls)
+ cegterg:last : 0.01s CPU 0.01s WALL ( 66 calls)
+ h_psi : 0.86s CPU 0.51s WALL ( 251 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 179 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.10s CPU 0.06s WALL ( 251 calls)
+ vloc_psi : 0.69s CPU 0.41s WALL ( 251 calls)
+ add_vuspsi : 0.07s CPU 0.04s WALL ( 251 calls)
+
+ General routines
+ calbec : 0.10s CPU 0.06s WALL ( 251 calls)
+ fft : 0.17s CPU 0.15s WALL ( 34 calls)
+ ffts : 0.00s CPU 0.00s WALL ( 11 calls)
+ fftw : 0.78s CPU 0.46s WALL ( 5436 calls)
+
+ Parallel routines
+
+ PWSCF : 1.88s CPU 1.36s WALL
+
+
+ This run was terminated on: 21: 0:30 9Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA-2/2.2-wfn/wfn.in b/WS2/LDA-2/2.2-wfn/wfn.in
new file mode 100644
index 0000000..914a62e
--- /dev/null
+++ b/WS2/LDA-2/2.2-wfn/wfn.in
@@ -0,0 +1,80 @@
+&control
+ prefix = 'WS2'
+ !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ calculation = 'bands'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ nbnd = 20
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W.upf'
+ S 78.96 'S.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+
+K_POINTS crystal
+36
+0.0000000000 0.0000000000 0.0000000000 1.0
+0.0000000000 0.1666666667 0.0000000000 1.0
+0.0000000000 0.3333333333 0.0000000000 1.0
+0.0000000000 0.5000000000 0.0000000000 1.0
+0.0000000000 0.6666666667 0.0000000000 1.0
+0.0000000000 0.8333333333 0.0000000000 1.0
+0.1666666667 0.0000000000 0.0000000000 1.0
+0.1666666667 0.1666666667 0.0000000000 1.0
+0.1666666667 0.3333333333 0.0000000000 1.0
+0.1666666667 0.5000000000 0.0000000000 1.0
+0.1666666667 0.6666666667 0.0000000000 1.0
+0.1666666667 0.8333333333 0.0000000000 1.0
+0.3333333333 0.0000000000 0.0000000000 1.0
+0.3333333333 0.1666666667 0.0000000000 1.0
+0.3333333333 0.3333333333 0.0000000000 1.0
+0.3333333333 0.5000000000 0.0000000000 1.0
+0.3333333333 0.6666666667 0.0000000000 1.0
+0.3333333333 0.8333333333 0.0000000000 1.0
+0.5000000000 0.0000000000 0.0000000000 1.0
+0.5000000000 0.1666666667 0.0000000000 1.0
+0.5000000000 0.3333333333 0.0000000000 1.0
+0.5000000000 0.5000000000 0.0000000000 1.0
+0.5000000000 0.6666666667 0.0000000000 1.0
+0.5000000000 0.8333333333 0.0000000000 1.0
+0.6666666667 0.0000000000 0.0000000000 1.0
+0.6666666667 0.1666666667 0.0000000000 1.0
+0.6666666667 0.3333333333 0.0000000000 1.0
+0.6666666667 0.5000000000 0.0000000000 1.0
+0.6666666667 0.6666666667 0.0000000000 1.0
+0.6666666667 0.8333333333 0.0000000000 1.0
+0.8333333333 0.0000000000 0.0000000000 1.0
+0.8333333333 0.1666666667 0.0000000000 1.0
+0.8333333333 0.3333333333 0.0000000000 1.0
+0.8333333333 0.5000000000 0.0000000000 1.0
+0.8333333333 0.6666666667 0.0000000000 1.0
+0.8333333333 0.8333333333 0.0000000000 1.0
diff --git a/WS2/LDA-2/2.2-wfn/wfn.out b/WS2/LDA-2/2.2-wfn/wfn.out
new file mode 100644
index 0000000..8d3b0e2
--- /dev/null
+++ b/WS2/LDA-2/2.2-wfn/wfn.out
@@ -0,0 +1,618 @@
+
+ Program PWSCF v.7.1 starts on 9Jun2023 at 21:46:43
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 144 processor cores
+ Number of MPI processes: 72
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 497842 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from wfn.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ Atomic positions and unit cell read from directory:
+ ./WS2.save/
+ Atomic positions from file used, from input discarded
+
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 36
+ R & G space division: proc/nbgrp/npool/nimage = 2
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 99 99 36 8831 8831 2002
+ Max 100 100 37 8842 8842 2017
+ Sum 199 199 73 17673 17673 4019
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 20
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/W.upf
+ MD5 check sum: 8a49e2019fff0b057ab5fe5c9a0ca531
+ Pseudo is Norm-conserving + core correction, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1380 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/S.upf
+ MD5 check sum: cb156da9049275a86b4f507c9016d0ed
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1132 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ atomic species valence mass pseudopotential
+ W 14.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 0.9622504 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 0.6735753 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 0.8660254 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0555556
+ k( 19) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 21) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 22) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( 0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 24) = ( 0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 25) = ( 0.6666667 -0.3849002 0.0000000), wk = 0.0555556
+ k( 26) = ( 0.6666667 -0.1924501 0.0000000), wk = 0.0555556
+ k( 27) = ( 0.6666667 -0.0000000 0.0000000), wk = 0.0555556
+ k( 28) = ( 0.6666667 0.1924501 0.0000000), wk = 0.0555556
+ k( 29) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0555556
+ k( 30) = ( 0.6666667 0.5773503 0.0000000), wk = 0.0555556
+ k( 31) = ( 0.8333333 -0.4811252 0.0000000), wk = 0.0555556
+ k( 32) = ( 0.8333333 -0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( 0.8333333 -0.0962250 0.0000000), wk = 0.0555556
+ k( 34) = ( 0.8333333 0.0962250 0.0000000), wk = 0.0555556
+ k( 35) = ( 0.8333333 0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( 0.8333333 0.4811252 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0555556
+ k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0555556
+ k( 24) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0555556
+ k( 25) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0555556
+ k( 30) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0555556
+ k( 31) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0555556
+ k( 36) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.33 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.33 MB
+
+ Dynamical RAM for str. fact: 0.27 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 1.14 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.91 MB
+
+ Dynamical RAM for G-vectors: 0.57 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.29 MB
+
+ Dynamical RAM for : 0.02 MB
+
+ Dynamical RAM for psi: 1.34 MB
+
+ Dynamical RAM for hpsi: 1.34 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.68 MB
+
+ Estimated static dynamical RAM per process > 7.92 MB
+
+ Estimated max dynamical RAM per process > 10.91 MB
+
+ Estimated total dynamical RAM > 785.22 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ The potential is recalculated from file :
+ ./WS2.save/charge-density
+
+ Starting wfcs are 18 randomized atomic wfcs + 2 random wfcs
+
+ Band Structure Calculation
+ Davidson diagonalization with overlap
+
+ Computing kpt #: 1 of 1 on this pool
+ total cpu time spent up to now is 0.6 secs
+
+ ethr = 3.85E-09, avg # of iterations = 18.8
+
+ total cpu time spent up to now is 0.6 secs
+
+ End of band structure calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -74.4549 -40.5699 -40.3632 -40.3632 -16.3362 -14.8306 -8.1058 -4.5505
+ -4.5505 -4.0892 -3.2805 -3.2805 -2.1076 1.1227 1.1227 1.1925
+ 1.1925 3.4606 3.7059 3.9648
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.0000 0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.0000 0.7698 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.0000 0.9623 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.1667 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.1667 0.8660 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3722 -40.6306 -40.5995 -40.4958 -13.8144 -13.7397 -7.6271 -7.0798
+ -6.3320 -5.6103 -5.1264 -4.2608 -1.8571 0.2377 1.3307 2.1553
+ 3.7662 4.9772 5.4298 7.5004
+
+ k = 0.3333 0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.6667-0.1925 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667-0.0000 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3722 -40.6306 -40.5995 -40.4958 -13.8144 -13.7397 -7.6271 -7.0798
+ -6.3320 -5.6103 -5.1264 -4.2608 -1.8571 0.2377 1.3307 2.1553
+ 3.7662 4.9772 5.4298 7.5004
+
+ k = 0.6667 0.1925 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.6667 0.5774 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333-0.4811 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.8333-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.8333 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.8333 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333 0.4811 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.09s CPU 0.07s WALL ( 1 calls)
+ electrons : 0.50s CPU 0.30s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls)
+ wfcinit:wfcr : 0.04s CPU 0.02s WALL ( 1 calls)
+ potinit : 0.03s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.06s CPU 0.05s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 0.50s CPU 0.30s WALL ( 1 calls)
+ v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
+ v_h : 0.00s CPU 0.00s WALL ( 1 calls)
+ v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls)
+ init_us_2:cp : 0.00s CPU 0.00s WALL ( 1 calls)
+ cegterg : 0.43s CPU 0.23s WALL ( 1 calls)
+
+ Called by sum_band:
+
+ Called by *egterg:
+ cdiaghg : 0.04s CPU 0.03s WALL ( 21 calls)
+ cegterg:over : 0.05s CPU 0.03s WALL ( 20 calls)
+ cegterg:upda : 0.04s CPU 0.02s WALL ( 20 calls)
+ cegterg:last : 0.02s CPU 0.01s WALL ( 3 calls)
+ h_psi : 0.31s CPU 0.16s WALL ( 22 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.06s CPU 0.03s WALL ( 22 calls)
+ vloc_psi : 0.21s CPU 0.11s WALL ( 22 calls)
+ add_vuspsi : 0.05s CPU 0.03s WALL ( 22 calls)
+
+ General routines
+ calbec : 0.06s CPU 0.03s WALL ( 22 calls)
+ fft : 0.01s CPU 0.00s WALL ( 4 calls)
+ fftw : 0.20s CPU 0.10s WALL ( 418 calls)
+ davcio : 0.00s CPU 0.00s WALL ( 2 calls)
+
+ Parallel routines
+
+ PWSCF : 0.73s CPU 0.59s WALL
+
+
+ This run was terminated on: 21:46:44 9Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA-2/3.0-computeVxc/Vxc.cube b/WS2/LDA-2/3.0-computeVxc/Vxc.cube
new file mode 120000
index 0000000..6599d59
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/Vxc.cube
@@ -0,0 +1 @@
+../1.1-pp/Vxc.cube
\ No newline at end of file
diff --git a/WS2/LDA-2/3.0-computeVxc/comp.py b/WS2/LDA-2/3.0-computeVxc/comp.py
new file mode 100644
index 0000000..9e69150
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/comp.py
@@ -0,0 +1,7 @@
+import numpy as np
+
+ref = np.loadtxt('./vxc.1.ref')
+vxc = np.loadtxt('./vxc.1.dat')
+nbnd = len(ref)
+for ibnd in range(nbnd):
+ print(ref[ibnd]/vxc[ibnd])
diff --git a/WS2/LDA-2/3.0-computeVxc/compute_vxcdat.out b/WS2/LDA-2/3.0-computeVxc/compute_vxcdat.out
new file mode 100644
index 0000000..998ad18
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/compute_vxcdat.out
@@ -0,0 +1,100 @@
+
+FFTBOX time 0.0002422332763671875
+
+IFFT time 0.001043081283569336
+
+FFTBOX time 0.00024247169494628906
+
+IFFT time 0.0007991790771484375
+
+FFTBOX time 0.0001239776611328125
+
+IFFT time 0.0007927417755126953
+
+FFTBOX time 0.0001251697540283203
+
+IFFT time 0.0007755756378173828
+
+FFTBOX time 0.00011873245239257812
+
+IFFT time 0.000766754150390625
+
+FFTBOX time 0.00011372566223144531
+
+IFFT time 0.0007829666137695312
+
+FFTBOX time 0.00011277198791503906
+
+IFFT time 0.0007634162902832031
+
+FFTBOX time 0.00011372566223144531
+
+IFFT time 0.0007770061492919922
+
+FFTBOX time 0.00011754035949707031
+
+IFFT time 0.0007696151733398438
+
+FFTBOX time 0.00012302398681640625
+
+IFFT time 0.0007748603820800781
+
+FFTBOX time 0.0001125335693359375
+
+IFFT time 0.0007612705230712891
+
+FFTBOX time 0.00012063980102539062
+
+IFFT time 0.0007698535919189453
+
+FFTBOX time 0.00011563301086425781
+
+IFFT time 0.0007801055908203125
+
+FFTBOX time 0.00011348724365234375
+
+IFFT time 0.0007648468017578125
+
+FFTBOX time 0.00011181831359863281
+
+IFFT time 0.0007696151733398438
+
+FFTBOX time 0.00011372566223144531
+
+IFFT time 0.0007655620574951172
+
+FFTBOX time 0.00011205673217773438
+
+IFFT time 0.0007948875427246094
+
+FFTBOX time 0.00011348724365234375
+
+IFFT time 0.0008046627044677734
+
+FFTBOX time 0.00013375282287597656
+
+IFFT time 0.0007851123809814453
+
+FFTBOX time 0.00011396408081054688
+
+IFFT time 0.0007848739624023438
+<1|Vxc|1> = -23.408289418928074
+<2|Vxc|2> = -20.551303727466852
+<3|Vxc|3> = -20.74451641060601
+<4|Vxc|4> = -20.744520168345392
+<5|Vxc|5> = -11.231430191091953
+<6|Vxc|6> = -11.47088093604887
+<7|Vxc|7> = -10.587894577391125
+<8|Vxc|8> = -12.658182742474944
+<9|Vxc|9> = -12.65818849253627
+<10|Vxc|10> = -10.224269979996306
+<11|Vxc|11> = -12.93531723959753
+<12|Vxc|12> = -12.93531822707622
+<13|Vxc|13> = -12.061655151751149
+<14|Vxc|14> = -12.77055396329973
+<15|Vxc|15> = -12.770548358925417
+<16|Vxc|16> = -12.675188969491403
+<17|Vxc|17> = -12.675185007234502
+<18|Vxc|18> = -4.768270546058643
+<19|Vxc|19> = -1.711797524942223
+<20|Vxc|20> = -3.5993083554896286
diff --git a/WS2/LDA-2/3.0-computeVxc/compute_vxcdat.py b/WS2/LDA-2/3.0-computeVxc/compute_vxcdat.py
new file mode 100644
index 0000000..bac0f8b
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/compute_vxcdat.py
@@ -0,0 +1,37 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from fft_mod import put_FFTbox2, ifft_g2r
+
+def main():
+ ik = 1
+ ibnd_lst = list(range(1,21))
+ unkg_lst = np.load(f'./npy.save/Unkg_k{ik}.npy')
+ gvec = np.load(f'./npy.save/Gvecs_k{ik}.npy')
+ vxc = Cube("./Vxc.cube")
+ n1, n2, n3 = vxc.data.shape
+ vxc_data = vxc.data
+ Nt = n1*n2*n3
+ vxc_diag = np.zeros(len(ibnd_lst))
+
+ for ibnd in ibnd_lst:
+ unkg = unkg_lst[ibnd-1,:]
+ unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
+ unkr = ifft_g2r(unkg_FFTbox)
+ unkr = unkr[0,:,:,:]
+ #unkr *= np.sqrt(Nt)
+ temp_grid = np.conjugate(unkr)*vxc_data*unkr
+ vxc_el = np.sum(temp_grid)
+ vxc_diag[ibnd-1] = vxc_el
+ #const = 10.8464158868
+ const = 1.0
+ for ibnd in ibnd_lst:
+ print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
+
+ np.savetxt(f'vxc_pp.{ik}.dat',vxc_diag)
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA-2/3.0-computeVxc/compute_vxcdat_G.py b/WS2/LDA-2/3.0-computeVxc/compute_vxcdat_G.py
new file mode 100644
index 0000000..413f5f5
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/compute_vxcdat_G.py
@@ -0,0 +1,49 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from fft_mod import put_FFTbox2, ifft_g2r
+
+def main():
+ ik = 1
+ ibnd_lst = list(range(1,21))
+ unkg_lst = np.load(f'./npy.save/Unkg_k{ik}.npy')
+ gvec = np.load(f'./npy.save/Gvecs_k{ik}.npy')
+ vxc = Cube("./Vxc.cube")
+ vxc_data = vxc.data
+ #gvec_vxc = np.loadtxt('./vxc_gvec.txt',dtype=np.int32)
+ #vxc_pw2bgw = np.load('./vxc_pw2bgw.npy')
+ #n1, n2, n3 = vxc.data.shape
+ n1, n2, n3 = [18, 18, 135]
+ vxcr = np.zeros((1,n1,n2,n3),dtype=np.complex128)
+ vxcr[0,:,:,:] = vxc_data
+ Nt = n1*n2*n3
+ #vxc_FFTbox = put_FFTbox2(vxc_pw2bgw, gvec_vxc, [n1,n2,n3], noncolin=False)
+ #vxcr = ifft_g2r(vxc_FFTbox)
+ vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128)
+
+ for ibnd in ibnd_lst:
+ unkg = unkg_lst[ibnd-1,:]
+ unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
+ unkr = ifft_g2r(unkg_FFTbox)
+ #unkg_FFTbox = unkr
+ #unkr = unkr[0,:,:,:]
+ #unkr *= np.sqrt(Nt)
+ temp_grid = np.conjugate(unkr)*vxcr*unkr
+ #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox
+ print(temp_grid.shape)
+ vxc_el = np.sum(temp_grid)
+ vxc_diag[ibnd-1] = vxc_el
+ const = 1
+ const = 10.8464158868
+ #const = 39758.758151405
+ #const = 2845.5096357348
+ for ibnd in ibnd_lst:
+ print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
+
+ np.savetxt(f'vxc.{ik}.dat',const*vxc_diag)
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA-2/3.0-computeVxc/fft_mod.py b/WS2/LDA-2/3.0-computeVxc/fft_mod.py
new file mode 100644
index 0000000..367bff3
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/fft_mod.py
@@ -0,0 +1,151 @@
+import os
+import time
+import numpy as np
+from numpy.fft import fftn, ifftn, ifftshift
+
+def ifft_g2r(unkg_FFTbox):
+ """ ifft from G space to R space
+
+ ---Input---
+ unkg_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkg in FFTbox
+
+ --Output--
+ unkr_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkr in FFTbox
+ """
+ # FFTgrid
+ nspin, n1, n2, n3 = unkg_FFTbox.shape
+ Nt = n1*n2*n3
+ unkr_FFTbox = np.zeros_like(unkg_FFTbox)
+ start = time.time()
+ for ispin in range(nspin):
+ unkr_FFTbox[ispin,:,:,:] = np.sqrt(Nt)*ifftn(unkg_FFTbox[ispin,:,:,:])
+ end = time.time()
+ print(f'\nIFFT time', end-start)
+
+ return unkr_FFTbox
+
+def put_FFTbox2(unkg, gvecs, FFTgrid, noncolin, savedir='./', savefn=False):
+ """put unkg(igvec) in a FFTbox of (ispin, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ unkg : cdouble(:)
+ unkg for ik and ibnd
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ savedir : path for save directories
+
+ ---Output---
+ unkg_FFTbox : cdouble(nspin,N1,N2,N3)
+ unkg in FFTbox
+ for colinear case, nspin = 1
+ for non-colinear case, nspin = 2
+
+ """
+ #fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if False:
+# if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ if noncolin:
+ nspin = 2
+ else:
+ nspin = 1
+
+ N1, N2, N3 = FFTgrid
+ ngvec = len(gvecs)
+
+ unkg_FFTbox = np.zeros((nspin, N1, N2, N3),dtype=np.cdouble)
+ h_max, k_max, l_max = N1//2, N2//2, N3//2
+ gvecs_shifted = gvecs + np.array([h_max,k_max,l_max])
+ # mapping from (h,k,l) to flatten array index in C-ordering
+ hkl2flat = ( N3 * (N2 * gvecs_shifted[:, 0] + gvecs_shifted[:, 1]) \
+ + gvecs_shifted[:, 2])
+
+ start = time.time()
+ for ispin in range(nspin):
+ # First half of unkg for spin-up
+ # Second half of unkg for spin-dw
+ igstart = ispin*ngvec
+ igend = (ispin + 1)*ngvec
+ unkg_FFTbox[ispin,:,:,:].flat[hkl2flat] = unkg[igstart:igend]
+ # For numpy.fft unkg(h=0,k=0,l=0) should be the first one
+ unkg_FFTbox[ispin,:,:,:] = ifftshift(unkg_FFTbox[ispin,:,:,:])
+
+ end = time.time()
+
+ #Save it for later calculation
+ #np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+def put_FFTbox(ik, FFTgrid, savedir='./'):
+ """put unkg(ibnd,igvec) in a FFTbox of (ibnd, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ ik : int
+ k-point index. starting from 1
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ savedir : path for save directories
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ ---Output---
+ unkg_FFTbox : cdouble(nbnd,N1,N2,N3)
+ unkg in FFTbox
+
+ """
+ fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ gvecs = np.load(savedir+f'./Gvecs_k{ik}.npy')
+ unkg = np.load(savedir+f'./Unkg_k{ik}.npy')
+ N1, N2, N3 = FFTgrid
+ nbnd = len(unkg)
+
+ unkg_FFTbox = np.zeros((nbnd, N1, N2, N3),dtype=np.cdouble)
+
+ start = time.time()
+ for igvec, gvec in enumerate(gvecs):
+ h, k, l = gvec
+ if h < 0:
+ h +=N1
+ if k < 0:
+ k +=N2
+ if l < 0:
+ l +=N3
+ unkg_FFTbox[:,h,k,l] = unkg[:, igvec]
+ end = time.time()
+
+ # Save it for later calculation
+ np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+if __name__=='__main__':
+ ik = 1
+ FFTgrid = [495, 495, 83]
+ unkg_FFTbox1 = put_FFTbox(ik, FFTgrid, savedir='../../data/')
+ unkg_FFTbox2 = put_FFTbox2(ik, FFTgrid, savedir='../../data/')
+ print(np.allclose(unkg_FFTbox2,unkg_FFTbox1))
diff --git a/WS2/LDA-2/3.0-computeVxc/npy.save b/WS2/LDA-2/3.0-computeVxc/npy.save
new file mode 120000
index 0000000..7ee9266
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/npy.save
@@ -0,0 +1 @@
+../2.1-wfn/npy.save/
\ No newline at end of file
diff --git a/WS2/LDA-2/3.0-computeVxc/temp b/WS2/LDA-2/3.0-computeVxc/temp
new file mode 100644
index 0000000..0d147b9
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/temp
@@ -0,0 +1,20 @@
+ -2.1581589405414348
+ -1.8947552760241864
+ -1.912568780978786
+ -1.9125691274286565
+ -1.035496915138623
+ -1.0575734008142579
+ -0.976165277810941
+ -1.1670382986033063
+ -1.1670388287379967
+ -0.9426404156638656
+ -1.1925890888380657
+ -1.1925891798800006
+ -1.1120406296083563
+ -1.1773985154710314
+ -1.1773979987681527
+ -1.1686062107315105
+ -1.16860584542587
+ -0.43961715979022986
+ -0.15782149078622984
+ -0.33184310771910913
diff --git a/WS2/LDA-2/3.0-computeVxc/vxc.1.ref b/WS2/LDA-2/3.0-computeVxc/vxc.1.ref
new file mode 100644
index 0000000..be015c2
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/vxc.1.ref
@@ -0,0 +1,20 @@
+ -23.408289419
+ -21.875550686
+ -22.044196724
+ -22.044197259
+ -13.467105140
+ -13.673680565
+ -12.754996910
+ -15.113527049
+ -15.113531418
+ -12.293132446
+ -15.400043127
+ -15.400045389
+ -14.335359652
+ -15.104795084
+ -15.104791574
+ -14.958004863
+ -14.958001708
+ -5.660912385
+ -2.103386222
+ -4.317607597
diff --git a/WS2/LDA-2/3.0-computeVxc/vxc_gvec.txt b/WS2/LDA-2/3.0-computeVxc/vxc_gvec.txt
new file mode 120000
index 0000000..3181a6b
--- /dev/null
+++ b/WS2/LDA-2/3.0-computeVxc/vxc_gvec.txt
@@ -0,0 +1 @@
+../2.1-wfn/vxc_gvec.txt
\ No newline at end of file
diff --git a/WS2/LDA-2/3.0-libxc/compute_vxcdat_G.py b/WS2/LDA-2/3.0-libxc/compute_vxcdat_G.py
new file mode 100644
index 0000000..63eda18
--- /dev/null
+++ b/WS2/LDA-2/3.0-libxc/compute_vxcdat_G.py
@@ -0,0 +1,89 @@
+import numpy as np
+import pylibxc
+from pymatgen.io.cube import Cube
+from fft_mod import put_FFTbox2, ifft_g2r
+
+def main():
+ ik = 1
+ ibnd_lst = list(range(1,21))
+ unkg_lst = np.load(f'../2.1-wfn/npy.save/Unkg_k{ik}.npy')
+ gvec = np.load(f'../2.1-wfn/npy.save/Gvecs_k{ik}.npy')
+ #vxcr_temp = np.load('./vxc_FFTbox.npy')
+ vxcr_temp = vxc_libxc()
+ n1, n2, n3 = vxcr_temp.shape
+ vxcr = np.zeros((1,n1,n2,n3),dtype=np.complex128)
+ vxcr[0,:,:,:] = vxcr_temp
+ Nt = n1*n2*n3
+ vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128)
+
+ for ibnd in ibnd_lst:
+ unkg = unkg_lst[ibnd-1,:]
+ unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
+ unkr = ifft_g2r(unkg_FFTbox)
+ #unkg_FFTbox = unkr
+ #unkr = unkr[0,:,:,:]
+ #unkr *= np.sqrt(Nt)
+ temp_grid = np.conjugate(unkr)*vxcr*unkr
+ #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox
+ print(temp_grid.shape)
+ vxc_el = np.sum(temp_grid)
+ vxc_diag[ibnd-1] = vxc_el
+ const = 1
+ #const = 10.8464158868
+ #const = 39758.758151405
+ #const = 2845.5096357348
+ #const = 3170.9975366561
+ #const = 292.3544117929
+ #const = 2775.8059027528
+ #const = 5.480218527
+ for ibnd in ibnd_lst:
+ print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
+
+ np.savetxt(f'vxc.{ik}.dat',const*vxc_diag)
+
+ return
+
+# Load data
+
+def vxc_libxc():
+ n1, n2, n3 = [18, 18, 135]
+ gvec_rho = np.loadtxt('../2.1-wfn/rhotot_gvec.txt',dtype=np.int32)
+ rho_pw2bgw = np.load('../2.1-wfn/rhotot_pw2bgw.npy')
+ rho_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False)
+ rho = ifft_g2r(rho_FFTbox)
+
+ # Create input
+ const = 1#5.480218527*2
+ inp = {}
+ rho_flatten = rho.flatten()
+ #print(rho - np.reshape(rho_flatten, (18,18, 135)))
+ inp["rho"] = const*rho_flatten
+
+ # Build functional
+ func_c = pylibxc.LibXCFunctional("LDA_C_PW", "unpolarized")
+ func_x = pylibxc.LibXCFunctional("LDA_X", "unpolarized")
+
+ # Compute exchange part
+ ret_x = func_x.compute(inp)
+ print(ret_x['vrho'])
+ for k, v in ret_x.items():
+ print(k, v)
+ vrho_x = ret_x['vrho']
+ zk_x = ret_x['zk']
+
+ # Compute correlation part
+ ret_c = func_c.compute(inp)
+ print(ret_c['vrho'])
+ for k, v in ret_c.items():
+ print(k, v)
+ vrho_c = ret_c['vrho']
+ zk_c = ret_c['zk']
+ vxc = vrho_c*zk_c + vrho_c*zk_x + vrho_x*zk_c + vrho_x*vrho_x
+
+ vxc_FFTbox = np.reshape(vxc,(18,18,135))
+ np.save('vxc_FFTbox', vxc_FFTbox)
+ return vxc_FFTbox
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA-2/3.0-libxc/fft_mod.py b/WS2/LDA-2/3.0-libxc/fft_mod.py
new file mode 100644
index 0000000..367bff3
--- /dev/null
+++ b/WS2/LDA-2/3.0-libxc/fft_mod.py
@@ -0,0 +1,151 @@
+import os
+import time
+import numpy as np
+from numpy.fft import fftn, ifftn, ifftshift
+
+def ifft_g2r(unkg_FFTbox):
+ """ ifft from G space to R space
+
+ ---Input---
+ unkg_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkg in FFTbox
+
+ --Output--
+ unkr_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkr in FFTbox
+ """
+ # FFTgrid
+ nspin, n1, n2, n3 = unkg_FFTbox.shape
+ Nt = n1*n2*n3
+ unkr_FFTbox = np.zeros_like(unkg_FFTbox)
+ start = time.time()
+ for ispin in range(nspin):
+ unkr_FFTbox[ispin,:,:,:] = np.sqrt(Nt)*ifftn(unkg_FFTbox[ispin,:,:,:])
+ end = time.time()
+ print(f'\nIFFT time', end-start)
+
+ return unkr_FFTbox
+
+def put_FFTbox2(unkg, gvecs, FFTgrid, noncolin, savedir='./', savefn=False):
+ """put unkg(igvec) in a FFTbox of (ispin, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ unkg : cdouble(:)
+ unkg for ik and ibnd
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ savedir : path for save directories
+
+ ---Output---
+ unkg_FFTbox : cdouble(nspin,N1,N2,N3)
+ unkg in FFTbox
+ for colinear case, nspin = 1
+ for non-colinear case, nspin = 2
+
+ """
+ #fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if False:
+# if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ if noncolin:
+ nspin = 2
+ else:
+ nspin = 1
+
+ N1, N2, N3 = FFTgrid
+ ngvec = len(gvecs)
+
+ unkg_FFTbox = np.zeros((nspin, N1, N2, N3),dtype=np.cdouble)
+ h_max, k_max, l_max = N1//2, N2//2, N3//2
+ gvecs_shifted = gvecs + np.array([h_max,k_max,l_max])
+ # mapping from (h,k,l) to flatten array index in C-ordering
+ hkl2flat = ( N3 * (N2 * gvecs_shifted[:, 0] + gvecs_shifted[:, 1]) \
+ + gvecs_shifted[:, 2])
+
+ start = time.time()
+ for ispin in range(nspin):
+ # First half of unkg for spin-up
+ # Second half of unkg for spin-dw
+ igstart = ispin*ngvec
+ igend = (ispin + 1)*ngvec
+ unkg_FFTbox[ispin,:,:,:].flat[hkl2flat] = unkg[igstart:igend]
+ # For numpy.fft unkg(h=0,k=0,l=0) should be the first one
+ unkg_FFTbox[ispin,:,:,:] = ifftshift(unkg_FFTbox[ispin,:,:,:])
+
+ end = time.time()
+
+ #Save it for later calculation
+ #np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+def put_FFTbox(ik, FFTgrid, savedir='./'):
+ """put unkg(ibnd,igvec) in a FFTbox of (ibnd, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ ik : int
+ k-point index. starting from 1
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ savedir : path for save directories
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ ---Output---
+ unkg_FFTbox : cdouble(nbnd,N1,N2,N3)
+ unkg in FFTbox
+
+ """
+ fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ gvecs = np.load(savedir+f'./Gvecs_k{ik}.npy')
+ unkg = np.load(savedir+f'./Unkg_k{ik}.npy')
+ N1, N2, N3 = FFTgrid
+ nbnd = len(unkg)
+
+ unkg_FFTbox = np.zeros((nbnd, N1, N2, N3),dtype=np.cdouble)
+
+ start = time.time()
+ for igvec, gvec in enumerate(gvecs):
+ h, k, l = gvec
+ if h < 0:
+ h +=N1
+ if k < 0:
+ k +=N2
+ if l < 0:
+ l +=N3
+ unkg_FFTbox[:,h,k,l] = unkg[:, igvec]
+ end = time.time()
+
+ # Save it for later calculation
+ np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+if __name__=='__main__':
+ ik = 1
+ FFTgrid = [495, 495, 83]
+ unkg_FFTbox1 = put_FFTbox(ik, FFTgrid, savedir='../../data/')
+ unkg_FFTbox2 = put_FFTbox2(ik, FFTgrid, savedir='../../data/')
+ print(np.allclose(unkg_FFTbox2,unkg_FFTbox1))
diff --git a/WS2/LDA-2/3.0-libxc/libxc_test.py b/WS2/LDA-2/3.0-libxc/libxc_test.py
new file mode 100644
index 0000000..ff4ae10
--- /dev/null
+++ b/WS2/LDA-2/3.0-libxc/libxc_test.py
@@ -0,0 +1,41 @@
+import pylibxc
+import numpy as np
+from fft_mod import put_FFTbox2, ifft_g2r
+
+# Load data
+
+n1, n2, n3 = [18, 18, 135]
+gvec_rho = np.loadtxt('../2.1-wfn/rhotot_gvec.txt',dtype=np.int32)
+rho_pw2bgw = np.load('../2.1-wfn/rhotot_pw2bgw.npy')
+rho_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False)
+rho = ifft_g2r(rho_FFTbox)
+
+# Create input
+inp = {}
+rho_flatten = rho.flatten()
+#print(rho - np.reshape(rho_flatten, (18,18, 135)))
+inp["rho"] = rho_flatten
+
+# Build functional
+func_c = pylibxc.LibXCFunctional("LDA_C_PW", "unpolarized")
+func_x = pylibxc.LibXCFunctional("LDA_X", "unpolarized")
+
+# Compute exchange part
+ret_x = func_x.compute(inp)
+print(ret_x['vrho'])
+for k, v in ret_x.items():
+ print(k, v)
+vrho_x = ret_x['vrho']
+zk_x = ret_x['zk']
+
+# Compute correlation part
+ret_c = func_c.compute(inp)
+print(ret_c['vrho'])
+for k, v in ret_c.items():
+ print(k, v)
+vrho_c = ret_c['vrho']
+zk_c = ret_c['zk']
+vxc = vrho_c*zk_c + vrho_c*zk_x + vrho_x*zk_c + vrho_x*vrho_x
+
+vxc_FFTbox = np.reshape(vxc, (18,18,135))
+np.save('vxc_FFTbox', vxc_FFTbox)
diff --git a/WS2/LDA-2/3.0-libxc/read_VXC.py b/WS2/LDA-2/3.0-libxc/read_VXC.py
new file mode 100644
index 0000000..caebe55
--- /dev/null
+++ b/WS2/LDA-2/3.0-libxc/read_VXC.py
@@ -0,0 +1,27 @@
+import numpy as np
+#data = np.loadtxt('./VXC.txt', skiprows=13, dtype=np.complex128)
+#print(data)
+f = open('./RHO.txt', 'r')
+f.readline()
+#nsf, ng_g, ntran, cell_symmetry, nat, ecutrho = np.int32(f.readline().split())
+f.readline()
+#n1, n2, n3 = no.int32(f.readline().split())
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+ng = np.int32(f.readline().split()[0])
+gvec = np.int32(f.readline().split()).reshape((ng,3))
+print(gvec[:5])
+f.readline()
+ng = np.int32(f.readline().split()[0])
+data = f.readline().split()
+f.close()
+data = np.array([np.float64(eval(str)) for str in data]).view(np.complex128).reshape(ng)
+print(data[0:5])
+print(data.shape)
+np.savetxt('rho_gvec.txt',gvec)
+np.save('rho_pw2bgw',data)
diff --git a/WS2/LDA/2.1-wfn/RHOtot b/WS2/LDA/2.1-wfn/RHOtot
new file mode 100644
index 0000000..957af8a
Binary files /dev/null and b/WS2/LDA/2.1-wfn/RHOtot differ
diff --git a/WS2/LDA/2.1-wfn/RHOtot.txt b/WS2/LDA/2.1-wfn/RHOtot.txt
new file mode 100644
index 0000000..31549bc
--- /dev/null
+++ b/WS2/LDA/2.1-wfn/RHOtot.txt
@@ -0,0 +1,14 @@
+ RHO-Complex 09-Jun-2023 20:28:07 -0700
+ 1 17673 1 0 3 80.000000000000000
+ 18 18 135
+ 1449.7340824865155 5.9526372925709996 1.0000000000000293 0.0000000000000000 0.0000000000000000 0.50000000000001488 0.86602540377780324 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.9365079365081739 35.433890736909078 17.716945368454549 0.0000000000000000 17.716945368454549 35.433890736500288 0.0000000000000000 0.0000000000000000 0.0000000000000000 2231.9155163082087
+ 0.17110049107554573 1.0555296750603496 0.99999999999997069 -0.57735026919404964 0.0000000000000000 0.0000000000000000 1.1547005383880988 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.12599999999999623 1.4855238599163023 -0.74276192996672052 0.0000000000000000 -0.74276192996672052 1.4855238599334404 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7688132599955365E-002
+ 1 0 0 0 1 0 0 0 1
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000
+ 0.50000000000000977 0.28867513459259825 3.9682539682540865 74 1.0000000000000344 0.57735026918520505 3.4603174603175635 16 1.0000000000000344 0.57735026918520505 4.4761904761906086 16
+ 1
+ 17673
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diff --git a/WS2/LDA/2.1-wfn/WS2.save/chargedensity.py b/WS2/LDA/2.1-wfn/WS2.save/chargedensity.py
new file mode 100644
index 0000000..648a4d6
--- /dev/null
+++ b/WS2/LDA/2.1-wfn/WS2.save/chargedensity.py
@@ -0,0 +1,14 @@
+import h5py
+import numpy as np
+
+f = h5py.File('./charge-density.hdf5','r')
+for attr in f.keys():
+ print(attr)
+
+rhotot_g = f['rhotot_g'][:]
+print(rhotot_g)
+print(rhotot_g.shape)
+print(np.sum(rhotot_g))
+
+f.close()
+
diff --git a/WS2/LDA/2.1-wfn/pw2bgw.in b/WS2/LDA/2.1-wfn/pw2bgw.in
index e650617..7401b19 100644
--- a/WS2/LDA/2.1-wfn/pw2bgw.in
+++ b/WS2/LDA/2.1-wfn/pw2bgw.in
@@ -1,20 +1,22 @@
&input_pw2bgw
prefix = 'WS2'
real_or_complex = 2
- wfng_flag = .true.
+ wfng_flag = .false.
wfng_file = 'WFN'
- wfng_kgrid = .true.
+ wfng_kgrid = .false.
wfng_nk1 = 6
wfng_nk2 = 6
wfng_nk3 = 1
wfng_dk1 = 0.0
wfng_dk2 = 0.0
wfng_dk3 = 0.0
+ rhototg_flag = .true.
+ rhototg_file = 'RHOtot'
!rhog_flag = .true.
!rhog_file = 'RHO'
vxcg_flag = .false.
!vxcg_file = 'VXC'
- vxc_flag = .true.
+ vxc_flag = .false.
vxc_file = 'vxc.dat'
vxc_integral = 'r'
vxc_diag_nmin = 1
diff --git a/WS2/LDA/2.1-wfn/pw2bgw.out b/WS2/LDA/2.1-wfn/pw2bgw.out
index 0046734..b72afc2 100644
--- a/WS2/LDA/2.1-wfn/pw2bgw.out
+++ b/WS2/LDA/2.1-wfn/pw2bgw.out
@@ -1,5 +1,5 @@
- Program PW2BGW v.7.1 starts on 5Jun2023 at 22:47:54
+ Program PW2BGW v.7.1 starts on 9Jun2023 at 20:21:12
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@@ -17,48 +17,12 @@
MPI processes distributed on 1 nodes
K-points division: npool = 36
R & G space division: proc/nbgrp/npool/nimage = 2
- 474525 MiB available memory on the printing compute node when the environment starts
+ 497728 MiB available memory on the printing compute node when the environment starts
- Reading xml data from directory:
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine PW2BGW (5010):
+ input_pw2bgw
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
- ./WS2.save/
-
- IMPORTANT: XC functional enforced from input :
- Exchange-correlation= PW
- ( 1 4 0 0 0 0 0)
- Any further DFT definition will be discarded
- Please, verify this is what you really want
-
-
- Parallelization info
- --------------------
- sticks: dense smooth PW G-vecs: dense smooth PW
- Min 99 99 36 8831 8831 2002
- Max 100 100 37 8842 8842 2017
- Sum 199 199 73 17673 17673 4019
-
- Using Slab Decomposition
-
- Reading collected, re-writing distributed wavefunctions
-
- NLCC is present
-
- call write_wfng
- done write_wfng
-
- call write_vxc_r
- done write_vxc_r
-
-
- write_wfng : 0.05s CPU 0.10s WALL ( 1 calls)
- write_vxc_r : 0.22s CPU 0.19s WALL ( 1 calls)
-
- PW2BGW : 0.67s CPU 0.81s WALL
-
-
- This run was terminated on: 22:47:54 5Jun2023
-
-=------------------------------------------------------------------------------=
- JOB DONE.
-=------------------------------------------------------------------------------=
+ stopping ...
diff --git a/WS2/LDA/2.1-wfn/read_VXC.py b/WS2/LDA/2.1-wfn/read_VXC.py
index 672e242..139c819 100644
--- a/WS2/LDA/2.1-wfn/read_VXC.py
+++ b/WS2/LDA/2.1-wfn/read_VXC.py
@@ -1,7 +1,7 @@
import numpy as np
#data = np.loadtxt('./VXC.txt', skiprows=13, dtype=np.complex128)
#print(data)
-f = open('VXC.txt', 'r')
+f = open('./RHOtot.txt', 'r')
f.readline()
#nsf, ng_g, ntran, cell_symmetry, nat, ecutrho = np.int32(f.readline().split())
f.readline()
@@ -23,5 +23,5 @@
data = np.array([np.float64(eval(str)) for str in data]).view(np.complex128).reshape(ng)
print(data[0:5])
print(data.shape)
-np.savetxt('vxc_gvec.txt',gvec)
-np.save('vxc_pw2bgw',data)
+np.savetxt('rhotot_gvec.txt',gvec)
+np.save('rhotot_pw2bgw',data)
diff --git a/WS2/LDA/2.1-wfn/rho_gvec.txt b/WS2/LDA/2.1-wfn/rho_gvec.txt
new file mode 100644
index 0000000..2a53ede
--- /dev/null
+++ b/WS2/LDA/2.1-wfn/rho_gvec.txt
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diff --git a/WS2/LDA/2.1-wfn/rhotot_gvec.txt b/WS2/LDA/2.1-wfn/rhotot_gvec.txt
new file mode 100644
index 0000000..2a53ede
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diff --git a/WS2/LDA/3.0-computeVxc/compute_vxcdat.py b/WS2/LDA/3.0-computeVxc/compute_vxcdat.py
index 44870ff..bac0f8b 100644
--- a/WS2/LDA/3.0-computeVxc/compute_vxcdat.py
+++ b/WS2/LDA/3.0-computeVxc/compute_vxcdat.py
@@ -27,7 +27,7 @@ def main():
for ibnd in ibnd_lst:
print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
- np.savetxt(f'vxc.{ik}.dat',vxc_diag)
+ np.savetxt(f'vxc_pp.{ik}.dat',vxc_diag)
return
diff --git a/WS2/LDA/3.0-computeVxc/compute_vxcdat_G.py b/WS2/LDA/3.0-computeVxc/compute_vxcdat_G.py
index a84d4e4..413f5f5 100644
--- a/WS2/LDA/3.0-computeVxc/compute_vxcdat_G.py
+++ b/WS2/LDA/3.0-computeVxc/compute_vxcdat_G.py
@@ -8,13 +8,16 @@ def main():
unkg_lst = np.load(f'./npy.save/Unkg_k{ik}.npy')
gvec = np.load(f'./npy.save/Gvecs_k{ik}.npy')
vxc = Cube("./Vxc.cube")
- #n1, n2, n3 = vxc.data.shape
- n1, n2, n3 = [18, 18, 135]
vxc_data = vxc.data
- Nt = n1*n2*n3
#gvec_vxc = np.loadtxt('./vxc_gvec.txt',dtype=np.int32)
#vxc_pw2bgw = np.load('./vxc_pw2bgw.npy')
+ #n1, n2, n3 = vxc.data.shape
+ n1, n2, n3 = [18, 18, 135]
+ vxcr = np.zeros((1,n1,n2,n3),dtype=np.complex128)
+ vxcr[0,:,:,:] = vxc_data
+ Nt = n1*n2*n3
#vxc_FFTbox = put_FFTbox2(vxc_pw2bgw, gvec_vxc, [n1,n2,n3], noncolin=False)
+ #vxcr = ifft_g2r(vxc_FFTbox)
vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128)
for ibnd in ibnd_lst:
@@ -22,21 +25,21 @@ def main():
unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
unkr = ifft_g2r(unkg_FFTbox)
#unkg_FFTbox = unkr
- unkr = unkr[0,:,:,:]
-
+ #unkr = unkr[0,:,:,:]
#unkr *= np.sqrt(Nt)
- temp_grid = np.conjugate(unkr)*vxc_data*unkr
+ temp_grid = np.conjugate(unkr)*vxcr*unkr
#temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox
print(temp_grid.shape)
vxc_el = np.sum(temp_grid)
vxc_diag[ibnd-1] = vxc_el
- #const = 10.8464158868
+ const = 1
+ const = 10.8464158868
#const = 39758.758151405
- const = 12.9503243987
+ #const = 2845.5096357348
for ibnd in ibnd_lst:
print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
- np.savetxt(f'vxc.{ik}.dat',vxc_diag)
+ np.savetxt(f'vxc.{ik}.dat',const*vxc_diag)
return
diff --git a/WS2/LDA/3.0-libxc/compute_vxcdat_G.py b/WS2/LDA/3.0-libxc/compute_vxcdat_G.py
new file mode 100644
index 0000000..65e5bb6
--- /dev/null
+++ b/WS2/LDA/3.0-libxc/compute_vxcdat_G.py
@@ -0,0 +1,46 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from fft_mod import put_FFTbox2, ifft_g2r
+
+def main():
+ ik = 1
+ ibnd_lst = list(range(1,21))
+ unkg_lst = np.load(f'../2.1-wfn/npy.save/Unkg_k{ik}.npy')
+ gvec = np.load(f'../2.1-wfn/npy.save/Gvecs_k{ik}.npy')
+ vxcr_temp = np.load('./vxc_FFTbox.npy')
+ n1, n2, n3 = vxcr_temp.shape
+ vxcr = np.zeros((1,n1,n2,n3),dtype=np.complex128)
+ vxcr[0,:,:,:] = vxcr_temp
+ Nt = n1*n2*n3
+ vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128)
+
+ for ibnd in ibnd_lst:
+ unkg = unkg_lst[ibnd-1,:]
+ unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
+ unkr = ifft_g2r(unkg_FFTbox)
+ #unkg_FFTbox = unkr
+ #unkr = unkr[0,:,:,:]
+ #unkr *= np.sqrt(Nt)
+ temp_grid = np.conjugate(unkr)*vxcr*unkr
+ #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox
+ print(temp_grid.shape)
+ vxc_el = np.sum(temp_grid)
+ vxc_diag[ibnd-1] = vxc_el
+ const = 1
+ #const = 10.8464158868
+ #const = 39758.758151405
+ #const = 2845.5096357348
+ #const = 3170.9975366561
+ #const = 292.3544117929
+ #const = 2775.8059027528
+ for ibnd in ibnd_lst:
+ print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
+
+ np.savetxt(f'vxc.{ik}.dat',const*vxc_diag)
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA/3.0-libxc/fft_mod.py b/WS2/LDA/3.0-libxc/fft_mod.py
new file mode 100644
index 0000000..367bff3
--- /dev/null
+++ b/WS2/LDA/3.0-libxc/fft_mod.py
@@ -0,0 +1,151 @@
+import os
+import time
+import numpy as np
+from numpy.fft import fftn, ifftn, ifftshift
+
+def ifft_g2r(unkg_FFTbox):
+ """ ifft from G space to R space
+
+ ---Input---
+ unkg_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkg in FFTbox
+
+ --Output--
+ unkr_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkr in FFTbox
+ """
+ # FFTgrid
+ nspin, n1, n2, n3 = unkg_FFTbox.shape
+ Nt = n1*n2*n3
+ unkr_FFTbox = np.zeros_like(unkg_FFTbox)
+ start = time.time()
+ for ispin in range(nspin):
+ unkr_FFTbox[ispin,:,:,:] = np.sqrt(Nt)*ifftn(unkg_FFTbox[ispin,:,:,:])
+ end = time.time()
+ print(f'\nIFFT time', end-start)
+
+ return unkr_FFTbox
+
+def put_FFTbox2(unkg, gvecs, FFTgrid, noncolin, savedir='./', savefn=False):
+ """put unkg(igvec) in a FFTbox of (ispin, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ unkg : cdouble(:)
+ unkg for ik and ibnd
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ savedir : path for save directories
+
+ ---Output---
+ unkg_FFTbox : cdouble(nspin,N1,N2,N3)
+ unkg in FFTbox
+ for colinear case, nspin = 1
+ for non-colinear case, nspin = 2
+
+ """
+ #fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if False:
+# if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ if noncolin:
+ nspin = 2
+ else:
+ nspin = 1
+
+ N1, N2, N3 = FFTgrid
+ ngvec = len(gvecs)
+
+ unkg_FFTbox = np.zeros((nspin, N1, N2, N3),dtype=np.cdouble)
+ h_max, k_max, l_max = N1//2, N2//2, N3//2
+ gvecs_shifted = gvecs + np.array([h_max,k_max,l_max])
+ # mapping from (h,k,l) to flatten array index in C-ordering
+ hkl2flat = ( N3 * (N2 * gvecs_shifted[:, 0] + gvecs_shifted[:, 1]) \
+ + gvecs_shifted[:, 2])
+
+ start = time.time()
+ for ispin in range(nspin):
+ # First half of unkg for spin-up
+ # Second half of unkg for spin-dw
+ igstart = ispin*ngvec
+ igend = (ispin + 1)*ngvec
+ unkg_FFTbox[ispin,:,:,:].flat[hkl2flat] = unkg[igstart:igend]
+ # For numpy.fft unkg(h=0,k=0,l=0) should be the first one
+ unkg_FFTbox[ispin,:,:,:] = ifftshift(unkg_FFTbox[ispin,:,:,:])
+
+ end = time.time()
+
+ #Save it for later calculation
+ #np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+def put_FFTbox(ik, FFTgrid, savedir='./'):
+ """put unkg(ibnd,igvec) in a FFTbox of (ibnd, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ ik : int
+ k-point index. starting from 1
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ savedir : path for save directories
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ ---Output---
+ unkg_FFTbox : cdouble(nbnd,N1,N2,N3)
+ unkg in FFTbox
+
+ """
+ fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ gvecs = np.load(savedir+f'./Gvecs_k{ik}.npy')
+ unkg = np.load(savedir+f'./Unkg_k{ik}.npy')
+ N1, N2, N3 = FFTgrid
+ nbnd = len(unkg)
+
+ unkg_FFTbox = np.zeros((nbnd, N1, N2, N3),dtype=np.cdouble)
+
+ start = time.time()
+ for igvec, gvec in enumerate(gvecs):
+ h, k, l = gvec
+ if h < 0:
+ h +=N1
+ if k < 0:
+ k +=N2
+ if l < 0:
+ l +=N3
+ unkg_FFTbox[:,h,k,l] = unkg[:, igvec]
+ end = time.time()
+
+ # Save it for later calculation
+ np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+if __name__=='__main__':
+ ik = 1
+ FFTgrid = [495, 495, 83]
+ unkg_FFTbox1 = put_FFTbox(ik, FFTgrid, savedir='../../data/')
+ unkg_FFTbox2 = put_FFTbox2(ik, FFTgrid, savedir='../../data/')
+ print(np.allclose(unkg_FFTbox2,unkg_FFTbox1))
diff --git a/WS2/LDA/3.0-libxc/libxc_test.py b/WS2/LDA/3.0-libxc/libxc_test.py
new file mode 100644
index 0000000..79a6ae3
--- /dev/null
+++ b/WS2/LDA/3.0-libxc/libxc_test.py
@@ -0,0 +1,29 @@
+import pylibxc
+import numpy as np
+from fft_mod import put_FFTbox2, ifft_g2r
+# Build functional
+func = pylibxc.LibXCFunctional("LDA_C_PW", "unpolarized")
+
+n1, n2, n3 = [18, 18, 135]
+gvec_rho = np.loadtxt('../2.1-wfn/rhotot_gvec.txt',dtype=np.int32)
+rho_pw2bgw = np.load('../2.1-wfn/rhotot_pw2bgw.npy')
+rho_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False)
+rho = ifft_g2r(rho_FFTbox)
+rho_flatten = rho.flatten()*10
+print(rho - np.reshape(rho_flatten, (18,18, 135)))
+
+
+# Create input
+inp = {}
+inp["rho"] = rho_flatten
+
+# Compute
+ret = func.compute(inp)
+print(ret['vrho'])
+for k, v in ret.items():
+ print(k, v)
+vrho = ret['vrho']
+zk = ret['zk']
+vxc = vrho*zk
+vxc_FFTbox = np.reshape(vxc, (18,18,135))
+np.save('vxc_FFTbox', vxc_FFTbox)
diff --git a/WS2/LDA/3.0-libxc/read_VXC.py b/WS2/LDA/3.0-libxc/read_VXC.py
new file mode 100644
index 0000000..caebe55
--- /dev/null
+++ b/WS2/LDA/3.0-libxc/read_VXC.py
@@ -0,0 +1,27 @@
+import numpy as np
+#data = np.loadtxt('./VXC.txt', skiprows=13, dtype=np.complex128)
+#print(data)
+f = open('./RHO.txt', 'r')
+f.readline()
+#nsf, ng_g, ntran, cell_symmetry, nat, ecutrho = np.int32(f.readline().split())
+f.readline()
+#n1, n2, n3 = no.int32(f.readline().split())
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+ng = np.int32(f.readline().split()[0])
+gvec = np.int32(f.readline().split()).reshape((ng,3))
+print(gvec[:5])
+f.readline()
+ng = np.int32(f.readline().split()[0])
+data = f.readline().split()
+f.close()
+data = np.array([np.float64(eval(str)) for str in data]).view(np.complex128).reshape(ng)
+print(data[0:5])
+print(data.shape)
+np.savetxt('rho_gvec.txt',gvec)
+np.save('rho_pw2bgw',data)
diff --git a/WS2/LDA_SG15/1-scf/WS2.save/data-file-schema.xml b/WS2/LDA_SG15/1-scf/WS2.save/data-file-schema.xml
new file mode 100644
index 0000000..d1b58e6
--- /dev/null
+++ b/WS2/LDA_SG15/1-scf/WS2.save/data-file-schema.xml
@@ -0,0 +1,1181 @@
+
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+ QEXSD_21.11.01
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diff --git a/WS2/LDA_SG15/1-scf/WS2.xml b/WS2/LDA_SG15/1-scf/WS2.xml
new file mode 100644
index 0000000..d1b58e6
--- /dev/null
+++ b/WS2/LDA_SG15/1-scf/WS2.xml
@@ -0,0 +1,1181 @@
+
+
+
+
+ QEXSD_21.11.01
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+ This run was terminated on: 20:37:21 21 Jun 2023
+
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diff --git a/WS2/LDA_SG15/1-scf/scf.in b/WS2/LDA_SG15/1-scf/scf.in
new file mode 100644
index 0000000..50be665
--- /dev/null
+++ b/WS2/LDA_SG15/1-scf/scf.in
@@ -0,0 +1,43 @@
+&control
+ prefix = 'WS2'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/'
+ !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ calculation = 'scf'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W_ONCV_PBE-1.2.upf'
+ S 78.96 'S_ONCV_PBE-1.2.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+K_POINTS automatic
+6 6 1 0 0 0
diff --git a/WS2/LDA_SG15/1-scf/scf.out b/WS2/LDA_SG15/1-scf/scf.out
new file mode 100644
index 0000000..f0e34ff
--- /dev/null
+++ b/WS2/LDA_SG15/1-scf/scf.out
@@ -0,0 +1,1024 @@
+
+ Program PWSCF v.7.1 starts on 21Jun2023 at 20:37:19
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 224 processor cores
+ Number of MPI processes: 112
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 481093 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from scf.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 7
+ R & G space division: proc/nbgrp/npool/nimage = 16
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 12 12 4 1094 1094 226
+ Max 13 13 6 1119 1119 238
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 40.00
+ number of Kohn-Sham states= 20
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ scf convergence threshold = 1.0E-06
+ mixing beta = 0.3000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/W_ONCV_PBE-1.2.upf
+ MD5 check sum: b6096f31a98cdd82a46cfdcd1f902baf
+ Pseudo is Norm-conserving, Zval = 28.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/S_ONCV_PBE-1.2.upf
+ MD5 check sum: f9d020296ee6110346977bfd66d424f6
+ Pseudo is Norm-conserving, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ W 28.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.7698004 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 -0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.04 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.29 MB
+
+ Dynamical RAM for str. fact: 0.03 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.10 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.12 MB
+
+ Dynamical RAM for rhoin: 0.04 MB
+
+ Dynamical RAM for rho*nmix: 0.27 MB
+
+ Dynamical RAM for G-vectors: 0.07 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.29 MB
+
+ Dynamical RAM for : 0.01 MB
+
+ Dynamical RAM for psi: 0.17 MB
+
+ Dynamical RAM for hpsi: 0.17 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.09 MB
+
+ Estimated static dynamical RAM per process > 4.26 MB
+
+ Estimated max dynamical RAM per process > 5.17 MB
+
+ Estimated total dynamical RAM > 553.60 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ Initial potential from superposition of free atoms
+
+ starting charge 39.9123, renormalised to 40.0000
+
+ negative rho (up, down): 6.874E-02 0.000E+00
+ Starting wfcs are random
+
+ total cpu time spent up to now is 0.4 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 49 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480107 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 10.1
+
+ negative rho (up, down): 4.401E-02 0.000E+00
+
+ total cpu time spent up to now is 0.8 secs
+
+ total energy = -569.72617449 Ry
+ estimated scf accuracy < 5.32334903 Ry
+
+ iteration # 2 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 51 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480190 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 2.8
+
+ negative rho (up, down): 3.120E-02 0.000E+00
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -569.72348083 Ry
+ estimated scf accuracy < 2.25853548 Ry
+
+ iteration # 3 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480180 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.65E-03, avg # of iterations = 3.1
+
+ negative rho (up, down): 8.954E-03 0.000E+00
+
+ total cpu time spent up to now is 1.1 secs
+
+ total energy = -569.64733971 Ry
+ estimated scf accuracy < 0.91531033 Ry
+
+ iteration # 4 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480228 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.29E-03, avg # of iterations = 2.8
+
+ negative rho (up, down): 9.952E-04 0.000E+00
+
+ total cpu time spent up to now is 1.2 secs
+
+ total energy = -569.75026283 Ry
+ estimated scf accuracy < 0.05544741 Ry
+
+ iteration # 5 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480269 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.39E-04, avg # of iterations = 3.3
+
+ negative rho (up, down): 1.159E-04 0.000E+00
+
+ total cpu time spent up to now is 1.3 secs
+
+ total energy = -569.75480224 Ry
+ estimated scf accuracy < 0.00860257 Ry
+
+ iteration # 6 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480300 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.15E-05, avg # of iterations = 3.3
+
+ total cpu time spent up to now is 1.5 secs
+
+ total energy = -569.75556345 Ry
+ estimated scf accuracy < 0.01160761 Ry
+
+ iteration # 7 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480309 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.15E-05, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 1.6 secs
+
+ total energy = -569.75556697 Ry
+ estimated scf accuracy < 0.00189868 Ry
+
+ iteration # 8 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480334 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.75E-06, avg # of iterations = 3.9
+
+ total cpu time spent up to now is 1.8 secs
+
+ total energy = -569.75598720 Ry
+ estimated scf accuracy < 0.00324747 Ry
+
+ iteration # 9 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480327 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.75E-06, avg # of iterations = 3.1
+
+ total cpu time spent up to now is 1.9 secs
+
+ total energy = -569.75623908 Ry
+ estimated scf accuracy < 0.00008221 Ry
+
+ iteration # 10 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480334 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.06E-07, avg # of iterations = 2.1
+
+ total cpu time spent up to now is 2.0 secs
+
+ total energy = -569.75622033 Ry
+ estimated scf accuracy < 0.00009182 Ry
+
+ iteration # 11 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480329 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.06E-07, avg # of iterations = 3.1
+
+ total cpu time spent up to now is 2.1 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -86.1765 -47.8596 -47.7487 -47.7487 -21.1505 -20.8928 -20.8928 -20.2132
+ -19.7807 -19.7807 -19.4409 -15.5647 -14.4626 -7.2498 -4.3046 -4.3046
+ -3.4078 -3.2677 -3.2677 -2.4343
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1319 -47.8423 -47.7701 -47.7328 -20.1200 -19.9187 -19.7799 -19.7186
+ -19.6382 -19.2953 -19.2358 -15.1770 -14.2114 -6.7838 -4.9003 -4.5934
+ -3.8140 -3.7617 -2.6570 -2.5602
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1261 -47.8641 -47.8338 -47.7639 -20.2947 -20.1612 -20.1432 -19.9361
+ -19.5389 -19.5062 -19.4166 -14.2111 -13.6872 -6.7891 -5.8660 -5.5206
+ -4.5509 -3.3533 -2.9789 -2.8219
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -86.1444 -47.9387 -47.8338 -47.7874 -21.0524 -20.9351 -20.4857 -20.2676
+ -20.1101 -19.8681 -19.6562 -13.5870 -13.3682 -7.4849 -6.5339 -5.7502
+ -4.8704 -3.7243 -2.4661 -2.2923
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1261 -47.8641 -47.8338 -47.7639 -20.2947 -20.1612 -20.1432 -19.9361
+ -19.5389 -19.5062 -19.4166 -14.2111 -13.6872 -6.7891 -5.8660 -5.5206
+ -4.5509 -3.3533 -2.9789 -2.8219
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1319 -47.8423 -47.7701 -47.7328 -20.1200 -19.9187 -19.7799 -19.7186
+ -19.6382 -19.2953 -19.2358 -15.1770 -14.2114 -6.7838 -4.9003 -4.5934
+ -3.8140 -3.7617 -2.6570 -2.5602
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1319 -47.8423 -47.7701 -47.7328 -20.1200 -19.9187 -19.7799 -19.7186
+ -19.6382 -19.2953 -19.2358 -15.1770 -14.2114 -6.7838 -4.9003 -4.5934
+ -3.8140 -3.7617 -2.6570 -2.5602
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1319 -47.8423 -47.7701 -47.7328 -20.1200 -19.9187 -19.7799 -19.7186
+ -19.6382 -19.2953 -19.2358 -15.1770 -14.2114 -6.7838 -4.9003 -4.5934
+ -3.8140 -3.7617 -2.6570 -2.5602
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1267 -47.8392 -47.8346 -47.7576 -20.4291 -19.9548 -19.9351 -19.6687
+ -19.5839 -19.5326 -19.3831 -14.4825 -13.8399 -6.4326 -5.4124 -5.2642
+ -4.9538 -3.5411 -2.8212 -2.7006
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1267 -47.8392 -47.8346 -47.7576 -20.4291 -19.9548 -19.9350 -19.6687
+ -19.5839 -19.5326 -19.3831 -14.4825 -13.8399 -6.4326 -5.4124 -5.2642
+ -4.9538 -3.5411 -2.8212 -2.7006
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1261 -47.8641 -47.8338 -47.7639 -20.2947 -20.1612 -20.1432 -19.9361
+ -19.5390 -19.5062 -19.4165 -14.2111 -13.6872 -6.7891 -5.8660 -5.5206
+ -4.5509 -3.3532 -2.9789 -2.8219
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1267 -47.8392 -47.8346 -47.7576 -20.4291 -19.9548 -19.9350 -19.6687
+ -19.5839 -19.5326 -19.3831 -14.4825 -13.8399 -6.4326 -5.4124 -5.2642
+ -4.9538 -3.5411 -2.8212 -2.7006
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1261 -47.8641 -47.8338 -47.7639 -20.2947 -20.1612 -20.1432 -19.9361
+ -19.5389 -19.5062 -19.4166 -14.2111 -13.6872 -6.7891 -5.8660 -5.5206
+ -4.5509 -3.3532 -2.9789 -2.8219
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -86.1396 -47.8766 -47.8656 -47.8222 -21.2147 -20.1213 -20.0915 -20.0019
+ -19.9865 -19.9615 -19.8618 -13.2809 -13.1652 -7.0358 -6.4167 -5.5401
+ -5.1575 -4.6185 -4.0556 -2.0618
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -86.1444 -47.9388 -47.8338 -47.7874 -21.0524 -20.9351 -20.4857 -20.2676
+ -20.1100 -19.8681 -19.6562 -13.5870 -13.3682 -7.4849 -6.5339 -5.7502
+ -4.8704 -3.7243 -2.4661 -2.2923
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -86.1444 -47.9387 -47.8338 -47.7874 -21.0524 -20.9351 -20.4857 -20.2676
+ -20.1100 -19.8681 -19.6562 -13.5870 -13.3682 -7.4849 -6.5339 -5.7502
+ -4.8704 -3.7243 -2.4661 -2.2923
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1261 -47.8641 -47.8338 -47.7639 -20.2947 -20.1612 -20.1432 -19.9361
+ -19.5390 -19.5062 -19.4165 -14.2111 -13.6872 -6.7891 -5.8660 -5.5206
+ -4.5509 -3.3532 -2.9789 -2.8219
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -86.1396 -47.8766 -47.8656 -47.8222 -21.2147 -20.1213 -20.0915 -20.0019
+ -19.9865 -19.9615 -19.8618 -13.2809 -13.1652 -7.0358 -6.4167 -5.5401
+ -5.1575 -4.6185 -4.0556 -2.0618
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1261 -47.8641 -47.8338 -47.7639 -20.2947 -20.1612 -20.1432 -19.9361
+ -19.5389 -19.5062 -19.4166 -14.2111 -13.6872 -6.7891 -5.8660 -5.5206
+ -4.5509 -3.3532 -2.9789 -2.8219
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1267 -47.8392 -47.8346 -47.7576 -20.4291 -19.9548 -19.9350 -19.6687
+ -19.5839 -19.5326 -19.3831 -14.4825 -13.8399 -6.4326 -5.4124 -5.2642
+ -4.9538 -3.5411 -2.8212 -2.7006
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1319 -47.8423 -47.7701 -47.7328 -20.1200 -19.9187 -19.7799 -19.7186
+ -19.6382 -19.2953 -19.2358 -15.1770 -14.2114 -6.7838 -4.9003 -4.5934
+ -3.8140 -3.7617 -2.6570 -2.5602
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1267 -47.8392 -47.8346 -47.7576 -20.4291 -19.9548 -19.9350 -19.6687
+ -19.5839 -19.5326 -19.3831 -14.4825 -13.8399 -6.4326 -5.4124 -5.2642
+ -4.9538 -3.5411 -2.8212 -2.7006
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1273 -47.9032 -47.8221 -47.7895 -20.6311 -20.1958 -20.1044 -19.9694
+ -19.9102 -19.5036 -19.2020 -13.6076 -13.3626 -6.9684 -6.5364 -5.4669
+ -4.9672 -3.8831 -3.5246 -2.3593
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1267 -47.8392 -47.8346 -47.7576 -20.4291 -19.9548 -19.9351 -19.6687
+ -19.5839 -19.5326 -19.3831 -14.4825 -13.8399 -6.4326 -5.4124 -5.2642
+ -4.9538 -3.5411 -2.8212 -2.7006
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1319 -47.8423 -47.7701 -47.7328 -20.1200 -19.9187 -19.7799 -19.7186
+ -19.6382 -19.2953 -19.2358 -15.1770 -14.2114 -6.7838 -4.9003 -4.5934
+ -3.8140 -3.7617 -2.6570 -2.5602
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ highest occupied level (ev): -2.0618
+
+! total energy = -569.75623117 Ry
+ estimated scf accuracy < 0.00000029 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = -4039.59134947 Ry
+ hartree contribution = 2020.72559386 Ry
+ xc contribution = -49.46250833 Ry
+ ewald contribution = 1498.57203277 Ry
+
+ convergence has been achieved in 11 iterations
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.26s CPU 0.23s WALL ( 1 calls)
+ electrons : 2.97s CPU 1.71s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.07s CPU 0.04s WALL ( 1 calls)
+ wfcinit:wfcr : 0.06s CPU 0.04s WALL ( 6 calls)
+ potinit : 0.02s CPU 0.02s WALL ( 1 calls)
+ hinit0 : 0.17s CPU 0.16s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 2.67s CPU 1.52s WALL ( 11 calls)
+ sum_band : 0.23s CPU 0.14s WALL ( 11 calls)
+ v_of_rho : 0.02s CPU 0.01s WALL ( 12 calls)
+ v_h : 0.00s CPU 0.00s WALL ( 12 calls)
+ v_xc : 0.02s CPU 0.01s WALL ( 12 calls)
+ mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.01s CPU 0.01s WALL ( 138 calls)
+ init_us_2:cp : 0.01s CPU 0.01s WALL ( 138 calls)
+ cegterg : 2.37s CPU 1.30s WALL ( 66 calls)
+
+ Called by sum_band:
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
+ sum_band:loo : 0.21s CPU 0.13s WALL ( 11 calls)
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 66 calls)
+ sum_band:ini : 0.01s CPU 0.01s WALL ( 66 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.54s CPU 0.29s WALL ( 321 calls)
+ cegterg:over : 0.17s CPU 0.09s WALL ( 255 calls)
+ cegterg:upda : 0.08s CPU 0.04s WALL ( 255 calls)
+ cegterg:last : 0.03s CPU 0.02s WALL ( 78 calls)
+ h_psi : 1.51s CPU 0.85s WALL ( 327 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 255 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.13s CPU 0.07s WALL ( 327 calls)
+ vloc_psi : 1.27s CPU 0.73s WALL ( 327 calls)
+ add_vuspsi : 0.11s CPU 0.05s WALL ( 327 calls)
+
+ General routines
+ calbec : 0.13s CPU 0.07s WALL ( 327 calls)
+ fft : 0.16s CPU 0.16s WALL ( 35 calls)
+ ffts : 0.01s CPU 0.00s WALL ( 11 calls)
+ fftw : 1.42s CPU 0.82s WALL ( 9754 calls)
+
+ Parallel routines
+
+ PWSCF : 3.34s CPU 2.20s WALL
+
+
+ This run was terminated on: 20:37:22 21Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA_SG15/1.1-pp/Rho b/WS2/LDA_SG15/1.1-pp/Rho
new file mode 100644
index 0000000..5d4bc18
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/Rho
@@ -0,0 +1,8760 @@
+
+ 18 18 135 18 18 135 3 2
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+ 1.0000000000000293 0.0000000000000000 0.0000000000000000
+ 0.50000000000001488 0.86602540377780324 0.0000000000000000
+ 0.0000000000000000 0.0000000000000000 7.9365079365081730
+ 71.8040750103 4.0000000000 20.0000000000 0
+ 1 W 28.00
+ 2 S 6.00
+ 1 0.500000000 0.288675135 3.968253968 1
+ 2 1.000000000 0.577350269 3.460317460 2
+ 3 1.000000000 0.577350269 4.476190476 2
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diff --git a/WS2/LDA_SG15/1.1-pp/Rho.cube b/WS2/LDA_SG15/1.1-pp/Rho.cube
new file mode 100644
index 0000000..1151b72
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/Rho.cube
@@ -0,0 +1,7461 @@
+ Cubefile created from PWScf calculation
+Contains the selected quantity on a FFT grid
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diff --git a/WS2/LDA_SG15/1.1-pp/Vbh b/WS2/LDA_SG15/1.1-pp/Vbh
new file mode 100644
index 0000000..a5afb79
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diff --git a/WS2/LDA_SG15/1.1-pp/Vbh.cube b/WS2/LDA_SG15/1.1-pp/Vbh.cube
new file mode 100644
index 0000000..5f34872
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/Vbh.cube
@@ -0,0 +1,7461 @@
+ Cubefile created from PWScf calculation
+Contains the selected quantity on a FFT grid
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diff --git a/WS2/LDA_SG15/1.1-pp/Vtot b/WS2/LDA_SG15/1.1-pp/Vtot
new file mode 100644
index 0000000..63dee4e
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diff --git a/WS2/LDA_SG15/1.1-pp/Vtot.cube b/WS2/LDA_SG15/1.1-pp/Vtot.cube
new file mode 100644
index 0000000..13f0931
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/Vtot.cube
@@ -0,0 +1,7461 @@
+ Cubefile created from PWScf calculation
+Contains the selected quantity on a FFT grid
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diff --git a/WS2/LDA_SG15/1.1-pp/Vxc.cube b/WS2/LDA_SG15/1.1-pp/Vxc.cube
new file mode 100644
index 0000000..78e7e99
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/Vxc.cube
@@ -0,0 +1,7299 @@
+Cubefile created from Siesta. By W. Kim
+Vxc.cube
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new file mode 100644
index 0000000..d1b58e6
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diff --git a/WS2/LDA_SG15/1.1-pp/WS2.xml b/WS2/LDA_SG15/1.1-pp/WS2.xml
new file mode 100644
index 0000000..d1b58e6
--- /dev/null
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@@ -0,0 +1,1181 @@
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diff --git a/WS2/LDA_SG15/1.1-pp/compute_Vxc.py b/WS2/LDA_SG15/1.1-pp/compute_Vxc.py
new file mode 100644
index 0000000..2ea68fc
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/compute_Vxc.py
@@ -0,0 +1,28 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from write_cube_mod import write_cube
+
+def main():
+ vtot = Cube("./Vtot.cube")
+ vbh = Cube("./Vbh.cube")
+ vxc_data = vtot.data - vbh.data
+ #print(vtot.natoms)
+ #print(vtot.origin)
+ #print(vtot.NX)
+ #print(vtot.X)
+ #print(vtot.dX)
+ #print(vtot.voxel_volume)
+ #print(vtot.volume)
+ #print(vtot.structure)
+ #print(vtot.structure.volume)
+ #print(vtot.data.shape)
+ print(vxc_data.shape)
+ write_cube('Vxc.cube',vxc_data,vtot.structure)
+
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA_SG15/1.1-pp/pp.Rho.in b/WS2/LDA_SG15/1.1-pp/pp.Rho.in
new file mode 100644
index 0000000..7da4d42
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/pp.Rho.in
@@ -0,0 +1,14 @@
+&inputpp
+ prefix = 'WS2'
+ outdir='.'
+ filplot = 'Rho'
+ plot_num = 0
+/
+&plot
+ nfile=1
+ filepp(1)='Rho'
+ weight(1)=1.0
+ iflag=3
+ output_format=6
+ fileout='Rho.cube'
+/
diff --git a/WS2/LDA_SG15/1.1-pp/pp.Rho.out b/WS2/LDA_SG15/1.1-pp/pp.Rho.out
new file mode 100644
index 0000000..cda4e58
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/pp.Rho.out
@@ -0,0 +1,59 @@
+
+ Program POST-PROC v.7.1 starts on 21Jun2023 at 22: 2:53
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 256 processor cores
+ Number of MPI processes: 1
+ Threads/MPI process: 256
+
+ MPI processes distributed on 1 nodes
+ 427771 MiB available memory on the printing compute node when the environment starts
+
+
+ Reading xml data from directory:
+
+ ./WS2.save/
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L-000I-000I-000I-000I
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+ Calling punch_plot, plot_num = 0
+ Writing data to file Rho
+ Reading data from file Rho
+
+ Writing data to be plotted to file Rho.cube
+ Plot Type: 3D Output format: Gaussian cube
+
+ POST-PROC : 15.69s CPU 1.57s WALL
+
+
+ This run was terminated on: 22: 2:55 21Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/WS2/LDA_SG15/1.1-pp/pp.Vbh.in b/WS2/LDA_SG15/1.1-pp/pp.Vbh.in
new file mode 100644
index 0000000..9f91970
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/pp.Vbh.in
@@ -0,0 +1,14 @@
+&inputpp
+ prefix = 'WS2'
+ outdir='.'
+ filplot = 'Vbh'
+ plot_num = 11
+/
+&plot
+ nfile=1
+ filepp(1)='Vbh'
+ weight(1)=1.0
+ iflag=3
+ output_format=6
+ fileout='Vbh.cube'
+/
diff --git a/WS2/LDA_SG15/1.1-pp/pp.Vbh.out b/WS2/LDA_SG15/1.1-pp/pp.Vbh.out
new file mode 100644
index 0000000..65d7635
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/pp.Vbh.out
@@ -0,0 +1,59 @@
+
+ Program POST-PROC v.7.1 starts on 21Jun2023 at 23:57: 4
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 256 processor cores
+ Number of MPI processes: 1
+ Threads/MPI process: 256
+
+ MPI processes distributed on 1 nodes
+ 379924 MiB available memory on the printing compute node when the environment starts
+
+
+ Reading xml data from directory:
+
+ ./WS2.save/
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L-000I-000I-000I-000I
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+ Calling punch_plot, plot_num = 11
+ Writing data to file Vbh
+ Reading data from file Vbh
+
+ Writing data to be plotted to file Vbh.cube
+ Plot Type: 3D Output format: Gaussian cube
+
+ POST-PROC : 25.78s CPU 1.67s WALL
+
+
+ This run was terminated on: 23:57: 6 21Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/WS2/LDA_SG15/1.1-pp/pp.Vtot.in b/WS2/LDA_SG15/1.1-pp/pp.Vtot.in
new file mode 100644
index 0000000..b5f1b09
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/pp.Vtot.in
@@ -0,0 +1,14 @@
+&inputpp
+ prefix = 'WS2'
+ outdir='.'
+ filplot = 'Vtot'
+ plot_num = 1
+/
+&plot
+ nfile=1
+ filepp(1)='Vtot'
+ weight(1)=1.0
+ iflag=3
+ output_format=6
+ fileout='Vtot.cube'
+/
diff --git a/WS2/LDA_SG15/1.1-pp/pp.Vtot.out b/WS2/LDA_SG15/1.1-pp/pp.Vtot.out
new file mode 100644
index 0000000..b448fbe
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/pp.Vtot.out
@@ -0,0 +1,59 @@
+
+ Program POST-PROC v.7.1 starts on 21Jun2023 at 23:57:16
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 256 processor cores
+ Number of MPI processes: 1
+ Threads/MPI process: 256
+
+ MPI processes distributed on 1 nodes
+ 379789 MiB available memory on the printing compute node when the environment starts
+
+
+ Reading xml data from directory:
+
+ ./WS2.save/
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L-000I-000I-000I-000I
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+ Calling punch_plot, plot_num = 1
+ Writing data to file Vtot
+ Reading data from file Vtot
+
+ Writing data to be plotted to file Vtot.cube
+ Plot Type: 3D Output format: Gaussian cube
+
+ POST-PROC : 22.61s CPU 1.57s WALL
+
+
+ This run was terminated on: 23:57:17 21Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/WS2/LDA_SG15/1.1-pp/read_cube.py b/WS2/LDA_SG15/1.1-pp/read_cube.py
new file mode 100644
index 0000000..553afce
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/read_cube.py
@@ -0,0 +1,25 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+bohr2ang = 0.529177
+
+def main():
+ vtot = Cube("./Rho.cube")
+ print(vtot.natoms)
+ print(vtot.origin)
+ print(vtot.NX)
+ print(vtot.X)
+ print(vtot.dX)
+ print(vtot.voxel_volume)
+ print(vtot.volume)
+ print(vtot.structure)
+ print(vtot.structure.volume)
+ print(vtot.data.shape)
+ print(np.sum(vtot.data)*vtot.voxel_volume/(bohr2ang**3))
+
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA_SG15/1.1-pp/scf.in b/WS2/LDA_SG15/1.1-pp/scf.in
new file mode 100644
index 0000000..50be665
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/scf.in
@@ -0,0 +1,43 @@
+&control
+ prefix = 'WS2'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/'
+ !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ calculation = 'scf'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W_ONCV_PBE-1.2.upf'
+ S 78.96 'S_ONCV_PBE-1.2.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+K_POINTS automatic
+6 6 1 0 0 0
diff --git a/WS2/LDA_SG15/1.1-pp/scf.out b/WS2/LDA_SG15/1.1-pp/scf.out
new file mode 100644
index 0000000..f0e34ff
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/scf.out
@@ -0,0 +1,1024 @@
+
+ Program PWSCF v.7.1 starts on 21Jun2023 at 20:37:19
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 224 processor cores
+ Number of MPI processes: 112
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 481093 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from scf.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 7
+ R & G space division: proc/nbgrp/npool/nimage = 16
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 12 12 4 1094 1094 226
+ Max 13 13 6 1119 1119 238
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 40.00
+ number of Kohn-Sham states= 20
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ scf convergence threshold = 1.0E-06
+ mixing beta = 0.3000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/W_ONCV_PBE-1.2.upf
+ MD5 check sum: b6096f31a98cdd82a46cfdcd1f902baf
+ Pseudo is Norm-conserving, Zval = 28.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/S_ONCV_PBE-1.2.upf
+ MD5 check sum: f9d020296ee6110346977bfd66d424f6
+ Pseudo is Norm-conserving, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ W 28.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.7698004 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 -0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.04 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.29 MB
+
+ Dynamical RAM for str. fact: 0.03 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.10 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.12 MB
+
+ Dynamical RAM for rhoin: 0.04 MB
+
+ Dynamical RAM for rho*nmix: 0.27 MB
+
+ Dynamical RAM for G-vectors: 0.07 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.29 MB
+
+ Dynamical RAM for : 0.01 MB
+
+ Dynamical RAM for psi: 0.17 MB
+
+ Dynamical RAM for hpsi: 0.17 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.09 MB
+
+ Estimated static dynamical RAM per process > 4.26 MB
+
+ Estimated max dynamical RAM per process > 5.17 MB
+
+ Estimated total dynamical RAM > 553.60 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ Initial potential from superposition of free atoms
+
+ starting charge 39.9123, renormalised to 40.0000
+
+ negative rho (up, down): 6.874E-02 0.000E+00
+ Starting wfcs are random
+
+ total cpu time spent up to now is 0.4 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 49 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480107 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 10.1
+
+ negative rho (up, down): 4.401E-02 0.000E+00
+
+ total cpu time spent up to now is 0.8 secs
+
+ total energy = -569.72617449 Ry
+ estimated scf accuracy < 5.32334903 Ry
+
+ iteration # 2 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 51 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480190 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 2.8
+
+ negative rho (up, down): 3.120E-02 0.000E+00
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -569.72348083 Ry
+ estimated scf accuracy < 2.25853548 Ry
+
+ iteration # 3 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480180 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.65E-03, avg # of iterations = 3.1
+
+ negative rho (up, down): 8.954E-03 0.000E+00
+
+ total cpu time spent up to now is 1.1 secs
+
+ total energy = -569.64733971 Ry
+ estimated scf accuracy < 0.91531033 Ry
+
+ iteration # 4 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480228 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.29E-03, avg # of iterations = 2.8
+
+ negative rho (up, down): 9.952E-04 0.000E+00
+
+ total cpu time spent up to now is 1.2 secs
+
+ total energy = -569.75026283 Ry
+ estimated scf accuracy < 0.05544741 Ry
+
+ iteration # 5 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480269 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.39E-04, avg # of iterations = 3.3
+
+ negative rho (up, down): 1.159E-04 0.000E+00
+
+ total cpu time spent up to now is 1.3 secs
+
+ total energy = -569.75480224 Ry
+ estimated scf accuracy < 0.00860257 Ry
+
+ iteration # 6 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480300 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.15E-05, avg # of iterations = 3.3
+
+ total cpu time spent up to now is 1.5 secs
+
+ total energy = -569.75556345 Ry
+ estimated scf accuracy < 0.01160761 Ry
+
+ iteration # 7 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480309 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.15E-05, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 1.6 secs
+
+ total energy = -569.75556697 Ry
+ estimated scf accuracy < 0.00189868 Ry
+
+ iteration # 8 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480334 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.75E-06, avg # of iterations = 3.9
+
+ total cpu time spent up to now is 1.8 secs
+
+ total energy = -569.75598720 Ry
+ estimated scf accuracy < 0.00324747 Ry
+
+ iteration # 9 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480327 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.75E-06, avg # of iterations = 3.1
+
+ total cpu time spent up to now is 1.9 secs
+
+ total energy = -569.75623908 Ry
+ estimated scf accuracy < 0.00008221 Ry
+
+ iteration # 10 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480334 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.06E-07, avg # of iterations = 2.1
+
+ total cpu time spent up to now is 2.0 secs
+
+ total energy = -569.75622033 Ry
+ estimated scf accuracy < 0.00009182 Ry
+
+ iteration # 11 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 480329 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.06E-07, avg # of iterations = 3.1
+
+ total cpu time spent up to now is 2.1 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -86.1765 -47.8596 -47.7487 -47.7487 -21.1505 -20.8928 -20.8928 -20.2132
+ -19.7807 -19.7807 -19.4409 -15.5647 -14.4626 -7.2498 -4.3046 -4.3046
+ -3.4078 -3.2677 -3.2677 -2.4343
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1319 -47.8423 -47.7701 -47.7328 -20.1200 -19.9187 -19.7799 -19.7186
+ -19.6382 -19.2953 -19.2358 -15.1770 -14.2114 -6.7838 -4.9003 -4.5934
+ -3.8140 -3.7617 -2.6570 -2.5602
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1261 -47.8641 -47.8338 -47.7639 -20.2947 -20.1612 -20.1432 -19.9361
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+ k =-0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
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+
+ k =-0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1319 -47.8423 -47.7701 -47.7328 -20.1200 -19.9187 -19.7799 -19.7186
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+
+ highest occupied level (ev): -2.0618
+
+! total energy = -569.75623117 Ry
+ estimated scf accuracy < 0.00000029 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = -4039.59134947 Ry
+ hartree contribution = 2020.72559386 Ry
+ xc contribution = -49.46250833 Ry
+ ewald contribution = 1498.57203277 Ry
+
+ convergence has been achieved in 11 iterations
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.26s CPU 0.23s WALL ( 1 calls)
+ electrons : 2.97s CPU 1.71s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.07s CPU 0.04s WALL ( 1 calls)
+ wfcinit:wfcr : 0.06s CPU 0.04s WALL ( 6 calls)
+ potinit : 0.02s CPU 0.02s WALL ( 1 calls)
+ hinit0 : 0.17s CPU 0.16s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 2.67s CPU 1.52s WALL ( 11 calls)
+ sum_band : 0.23s CPU 0.14s WALL ( 11 calls)
+ v_of_rho : 0.02s CPU 0.01s WALL ( 12 calls)
+ v_h : 0.00s CPU 0.00s WALL ( 12 calls)
+ v_xc : 0.02s CPU 0.01s WALL ( 12 calls)
+ mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.01s CPU 0.01s WALL ( 138 calls)
+ init_us_2:cp : 0.01s CPU 0.01s WALL ( 138 calls)
+ cegterg : 2.37s CPU 1.30s WALL ( 66 calls)
+
+ Called by sum_band:
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
+ sum_band:loo : 0.21s CPU 0.13s WALL ( 11 calls)
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 66 calls)
+ sum_band:ini : 0.01s CPU 0.01s WALL ( 66 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.54s CPU 0.29s WALL ( 321 calls)
+ cegterg:over : 0.17s CPU 0.09s WALL ( 255 calls)
+ cegterg:upda : 0.08s CPU 0.04s WALL ( 255 calls)
+ cegterg:last : 0.03s CPU 0.02s WALL ( 78 calls)
+ h_psi : 1.51s CPU 0.85s WALL ( 327 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 255 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.13s CPU 0.07s WALL ( 327 calls)
+ vloc_psi : 1.27s CPU 0.73s WALL ( 327 calls)
+ add_vuspsi : 0.11s CPU 0.05s WALL ( 327 calls)
+
+ General routines
+ calbec : 0.13s CPU 0.07s WALL ( 327 calls)
+ fft : 0.16s CPU 0.16s WALL ( 35 calls)
+ ffts : 0.01s CPU 0.00s WALL ( 11 calls)
+ fftw : 1.42s CPU 0.82s WALL ( 9754 calls)
+
+ Parallel routines
+
+ PWSCF : 3.34s CPU 2.20s WALL
+
+
+ This run was terminated on: 20:37:22 21Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA_SG15/1.1-pp/write_cube_mod.py b/WS2/LDA_SG15/1.1-pp/write_cube_mod.py
new file mode 100644
index 0000000..6799459
--- /dev/null
+++ b/WS2/LDA_SG15/1.1-pp/write_cube_mod.py
@@ -0,0 +1,66 @@
+import os
+import time
+import numpy as np
+from pymatgen.core.structure import Structure
+bohr2ang = 0.529177249
+
+def write_cube(fn, data, struct):
+ """
+ write a gaussian cube file from a 3D data
+
+ ---Input---
+ fn : name of output file
+
+ data : real(:,:,:)
+ data for plotting
+
+ struct : pymatgen Structure instance
+
+ """
+ print('\nStart writing cube file ', fn)
+ natom = len(struct.sites)
+ latt = (1/bohr2ang)*struct.lattice._matrix
+ at_n_lst = struct.atomic_numbers
+ origin = np.array([0.0,0.0,0.0])
+ n1, n2, n3 = data.shape
+ a1 = latt[0]/n1
+ a2 = latt[1]/n2
+ a3 = latt[2]/n3
+
+ f = open(fn, 'w')
+ f.write('Cubefile created from Siesta. By W. Kim\n')
+ f.write(fn+'\n')
+ f.write(f'{natom:6d} {origin[0]:04.6f} {origin[1]:4.6f} {origin[2]:4.6f}\n')
+ f.write(f'{n1:6d} {a1[0]:4.6f} {a1[1]:4.6f} {a1[2]:4.6f}\n')
+ f.write(f'{n2:6d} {a2[0]:4.6f} {a2[1]:4.6f} {a2[2]:4.6f}\n')
+ f.write(f'{n3:6d} {a3[0]:4.6f} {a3[1]:4.6f} {a3[2]:4.6f}\n')
+ # Atomic structure
+ print('Start writing hearder ', fn)
+ start = time.time()
+ for isite, site in enumerate(struct.sites):
+ at_n = at_n_lst[isite]
+ #at_n = 6 #Hard coded for C
+ charge = 0.0
+ x, y, z = (1/bohr2ang)*site.coords
+ f.write(f'{at_n:6d} {charge:4.6f} {x:4.6f} {y:4.6f} {z:4.6f}\n')
+
+
+ print('End writing hearder ', fn)
+
+ print('Start writing grid data ', fn)
+ # Data grid
+ count = 0
+ for ix in range(n1):
+ for iy in range(n2):
+ for iz in range(n3):
+ f.write(f' {data[ix][iy][iz]:.5E}')
+ count += 1
+ if count%6 == 0:
+ f.write('\n')
+
+ end = time.time()
+ f.close()
+ print('End writing grid data ', fn)
+ print('Writing time:', end-start)
+
+ return None
diff --git a/WS2/LDA_SG15/2.1-wfn/RHO b/WS2/LDA_SG15/2.1-wfn/RHO
new file mode 100644
index 0000000..d6c106e
Binary files /dev/null and b/WS2/LDA_SG15/2.1-wfn/RHO differ
diff --git a/WS2/LDA_SG15/2.1-wfn/RHO.txt b/WS2/LDA_SG15/2.1-wfn/RHO.txt
new file mode 100644
index 0000000..6effd99
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/RHO.txt
@@ -0,0 +1,14 @@
+ RHO-Complex 21-Jun-2023 20:42:03 -0700
+ 1 17673 1 0 3 80.000000000000000
+ 18 18 135
+ 1449.7340824865155 5.9526372925709996 1.0000000000000293 0.0000000000000000 0.0000000000000000 0.50000000000001488 0.86602540377780324 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.9365079365081739 35.433890736909078 17.716945368454549 0.0000000000000000 17.716945368454549 35.433890736500288 0.0000000000000000 0.0000000000000000 0.0000000000000000 2231.9155163082087
+ 0.17110049107554573 1.0555296750603496 0.99999999999997069 -0.57735026919404964 0.0000000000000000 0.0000000000000000 1.1547005383880988 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.12599999999999623 1.4855238599163023 -0.74276192996672052 0.0000000000000000 -0.74276192996672052 1.4855238599334404 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7688132599955365E-002
+ 1 0 0 0 1 0 0 0 1
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000
+ 0.50000000000000977 0.28867513459259825 3.9682539682540865 74 1.0000000000000344 0.57735026918520505 3.4603174603175635 16 1.0000000000000344 0.57735026918520505 4.4761904761906086 16
+ 1
+ 17673
+ 0 0 0 0 0 -1 0 0 1 0 0 -2 0 0 2 0 0 -3 0 0 3 0 0 -4 0 0 4 0 0 -5 0 0 5 0 0 -6 0 0 6 0 0 -7 0 0 7 0 0 -8 0 0 8 0 0 -9 0 0 9 -1 -1 0 -1 0 0 0 -1 0 0 1 0 1 0 0 1 1 0 -1 -1 -1 -1 -1 1 -1 0 -1 -1 0 1 0 -1 -1 0 -1 1 0 1 -1 0 1 1 1 0 -1 1 0 1 1 1 -1 1 1 1 -1 -1 -2 -1 -1 2 -1 0 -2 -1 0 2 0 -1 -2 0 -1 2 0 1 -2 0 1 2 1 0 -2 1 0 2 1 1 -2 1 1 2 -1 -1 -3 -1 -1 3 -1 0 -3 -1 0 3 0 -1 -3 0 -1 3 0 1 -3 0 1 3 1 0 -3 1 0 3 1 1 -3 1 1 3 -1 -1 -4 -1 -1 4 -1 0 -4 -1 0 4 0 -1 -4 0 -1 4 0 1 -4 0 1 4 1 0 -4 1 0 4 1 1 -4 1 1 4 0 0 -10 0 0 10 -1 -1 -5 -1 -1 5 -1 0 -5 -1 0 5 0 -1 -5 0 -1 5 0 1 -5 0 1 5 1 0 -5 1 0 5 1 1 -5 1 1 5 -1 -1 -6 -1 -1 6 -1 0 -6 -1 0 6 0 -1 -6 0 -1 6 0 1 -6 0 1 6 1 0 -6 1 0 6 1 1 -6 1 1 6 0 0 -11 0 0 11 -1 -1 -7 -1 -1 7 -1 0 -7 -1 0 7 0 -1 -7 0 -1 7 0 1 -7 0 1 7 1 0 -7 1 0 7 1 1 -7 1 1 7 0 0 -12 0 0 12 -1 -1 -8 -1 -1 8 -1 0 -8 -1 0 8 0 -1 -8 0 -1 8 0 1 -8 0 1 8 1 0 -8 1 0 8 1 1 -8 1 1 8 -1 -1 -9 -1 -1 9 -1 0 -9 -1 0 9 0 -1 -9 0 -1 9 0 1 -9 0 1 9 1 0 -9 1 0 9 1 1 -9 1 1 9 0 0 -13 0 0 13 -1 -1 -10 -1 -1 10 -1 0 -10 -1 0 10 0 -1 -10 0 -1 10 0 1 -10 0 1 10 1 0 -10 1 0 10 1 1 -10 1 1 10 0 0 -14 0 0 14 -1 -1 -11 -1 -1 11 -1 0 -11 -1 0 11 0 -1 -11 0 -1 11 0 1 -11 0 1 11 1 0 -11 1 0 11 1 1 -11 1 1 11 0 0 -15 0 0 15 -1 -1 -12 -1 -1 12 -1 0 -12 -1 0 12 0 -1 -12 0 -1 12 0 1 -12 0 1 12 1 0 -12 1 0 12 1 1 -12 1 1 12 -2 -1 0 -1 -2 0 -1 1 0 1 -1 0 1 2 0 2 1 0 -2 -1 -1 -2 -1 1 -1 -2 -1 -1 -2 1 -1 1 -1 -1 1 1 1 -1 -1 1 -1 1 1 2 -1 1 2 1 2 1 -1 2 1 1 -1 -1 -13 -1 -1 13 -1 0 -13 -1 0 13 0 -1 -13 0 -1 13 0 1 -13 0 1 13 1 0 -13 1 0 13 1 1 -13 1 1 13 -2 -1 -2 -2 -1 2 -1 -2 -2 -1 -2 2 -1 1 -2 -1 1 2 1 -1 -2 1 -1 2 1 2 -2 1 2 2 2 1 -2 2 1 2 0 0 -16 0 0 16 -2 -1 -3 -2 -1 3 -1 -2 -3 -1 -2 3 -1 1 -3 -1 1 3 1 -1 -3 1 -1 3 1 2 -3 1 2 3 2 1 -3 2 1 3 -2 -1 -4 -2 -1 4 -1 -2 -4 -1 -2 4 -1 1 -4 -1 1 4 1 -1 -4 1 -1 4 1 2 -4 1 2 4 2 1 -4 2 1 4 -2 -1 -5 -2 -1 5 -1 -2 -5 -1 -2 5 -1 1 -5 -1 1 5 1 -1 -5 1 -1 5 1 2 -5 1 2 5 2 1 -5 2 1 5 -1 -1 -14 -1 -1 14 -1 0 -14 -1 0 14 0 -1 -14 0 -1 14 0 1 -14 0 1 14 1 0 -14 1 0 14 1 1 -14 1 1 14 -2 -1 -6 -2 -1 6 -1 -2 -6 -1 -2 6 -1 1 -6 -1 1 6 1 -1 -6 1 -1 6 1 2 -6 1 2 6 2 1 -6 2 1 6 0 0 -17 0 0 17 -2 -1 -7 -2 -1 7 -1 -2 -7 -1 -2 7 -1 1 -7 -1 1 7 1 -1 -7 1 -1 7 1 2 -7 1 2 7 2 1 -7 2 1 7 -1 -1 -15 -1 -1 15 -1 0 -15 -1 0 15 0 -1 -15 0 -1 15 0 1 -15 0 1 15 1 0 -15 1 0 15 1 1 -15 1 1 15 -2 -1 -8 -2 -1 8 -1 -2 -8 -1 -2 8 -1 1 -8 -1 1 8 1 -1 -8 1 -1 8 1 2 -8 1 2 8 2 1 -8 2 1 8 0 0 -18 0 0 18 -2 -1 -9 -2 -1 9 -1 -2 -9 -1 -2 9 -1 1 -9 -1 1 9 1 -1 -9 1 -1 9 1 2 -9 1 2 9 2 1 -9 2 1 9 -2 -2 0 -2 0 0 0 -2 0 0 2 0 2 0 0 2 2 0 -2 -2 -1 -2 -2 1 -2 0 -1 -2 0 1 0 -2 -1 0 -2 1 0 2 -1 0 2 1 2 0 -1 2 0 1 2 2 -1 2 2 1 -2 -2 -2 -2 -2 2 -2 0 -2 -2 0 2 0 -2 -2 0 -2 2 0 2 -2 0 2 2 2 0 -2 2 0 2 2 2 -2 2 2 2 -1 -1 -16 -1 -1 16 -1 0 -16 -1 0 16 0 -1 -16 0 -1 16 0 1 -16 0 1 16 1 0 -16 1 0 16 1 1 -16 1 1 16 -2 -2 -3 -2 -2 3 -2 0 -3 -2 0 3 0 -2 -3 0 -2 3 0 2 -3 0 2 3 2 0 -3 2 0 3 2 2 -3 2 2 3 -2 -2 -4 -2 -2 4 -2 0 -4 -2 0 4 0 -2 -4 0 -2 4 0 2 -4 0 2 4 2 0 -4 2 0 4 2 2 -4 2 2 4 -2 -1 -10 -2 -1 10 -1 -2 -10 -1 -2 10 -1 1 -10 -1 1 10 1 -1 -10 1 -1 10 1 2 -10 1 2 10 2 1 -10 2 1 10 -2 -2 -5 -2 -2 5 -2 0 -5 -2 0 5 0 -2 -5 0 -2 5 0 2 -5 0 2 5 2 0 -5 2 0 5 2 2 -5 2 2 5 0 0 -19 0 0 19 -2 -2 -6 -2 -2 6 -2 0 -6 -2 0 6 0 -2 -6 0 -2 6 0 2 -6 0 2 6 2 0 -6 2 0 6 2 2 -6 2 2 6 -2 -1 -11 -2 -1 11 -1 -2 -11 -1 -2 11 -1 1 -11 -1 1 11 1 -1 -11 1 -1 11 1 2 -11 1 2 11 2 1 -11 2 1 11 -1 -1 -17 -1 -1 17 -1 0 -17 -1 0 17 0 -1 -17 0 -1 17 0 1 -17 0 1 17 1 0 -17 1 0 17 1 1 -17 1 1 17 -2 -2 -7 -2 -2 7 -2 0 -7 -2 0 7 0 -2 -7 0 -2 7 0 2 -7 0 2 7 2 0 -7 2 0 7 2 2 -7 2 2 7 -2 -1 -12 -2 -1 12 -1 -2 -12 -1 -2 12 -1 1 -12 -1 1 12 1 -1 -12 1 -1 12 1 2 -12 1 2 12 2 1 -12 2 1 12 -2 -2 -8 -2 -2 8 -2 0 -8 -2 0 8 0 -2 -8 0 -2 8 0 2 -8 0 2 8 2 0 -8 2 0 8 2 2 -8 2 2 8 0 0 -20 0 0 20 -1 -1 -18 -1 -1 18 -1 0 -18 -1 0 18 0 -1 -18 0 -1 18 0 1 -18 0 1 18 1 0 -18 1 0 18 1 1 -18 1 1 18 -2 -2 -9 -2 -2 9 -2 0 -9 -2 0 9 0 -2 -9 0 -2 9 0 2 -9 0 2 9 2 0 -9 2 0 9 2 2 -9 2 2 9 -2 -1 -13 -2 -1 13 -1 -2 -13 -1 -2 13 -1 1 -13 -1 1 13 1 -1 -13 1 -1 13 1 2 -13 1 2 13 2 1 -13 2 1 13 -2 -2 -10 -2 -2 10 -2 0 -10 -2 0 10 0 -2 -10 0 -2 10 0 2 -10 0 2 10 2 0 -10 2 0 10 2 2 -10 2 2 10 0 0 -21 0 0 21 -1 -1 -19 -1 -1 19 -1 0 -19 -1 0 19 0 -1 -19 0 -1 19 0 1 -19 0 1 19 1 0 -19 1 0 19 1 1 -19 1 1 19 -2 -1 -14 -2 -1 14 -1 -2 -14 -1 -2 14 -1 1 -14 -1 1 14 1 -1 -14 1 -1 14 1 2 -14 1 2 14 2 1 -14 2 1 14 -2 -2 -11 -2 -2 11 -2 0 -11 -2 0 11 0 -2 -11 0 -2 11 0 2 -11 0 2 11 2 0 -11 2 0 11 2 2 -11 2 2 11 -2 -1 -15 -2 -1 15 -1 -2 -15 -1 -2 15 -1 1 -15 -1 1 15 1 -1 -15 1 -1 15 1 2 -15 1 2 15 2 1 -15 2 1 15 -2 -2 -12 -2 -2 12 -2 0 -12 -2 0 12 0 -2 -12 0 -2 12 0 2 -12 0 2 12 2 0 -12 2 0 12 2 2 -12 2 2 12 -1 -1 -20 -1 -1 20 -1 0 -20 -1 0 20 0 -1 -20 0 -1 20 0 1 -20 0 1 20 1 0 -20 1 0 20 1 1 -20 1 1 20 0 0 -22 0 0 22 -2 -2 -13 -2 -2 13 -2 0 -13 -2 0 13 0 -2 -13 0 -2 13 0 2 -13 0 2 13 2 0 -13 2 0 13 2 2 -13 2 2 13 -2 -1 -16 -2 -1 16 -1 -2 -16 -1 -2 16 -1 1 -16 -1 1 16 1 -1 -16 1 -1 16 1 2 -16 1 2 16 2 1 -16 2 1 16 -1 -1 -21 -1 -1 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diff --git a/WS2/LDA_SG15/2.1-wfn/VXC.test b/WS2/LDA_SG15/2.1-wfn/VXC.test
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diff --git a/WS2/LDA_SG15/2.1-wfn/VXC.txt b/WS2/LDA_SG15/2.1-wfn/VXC.txt
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diff --git a/WS2/LDA_SG15/2.1-wfn/VXC.txt.test b/WS2/LDA_SG15/2.1-wfn/VXC.txt.test
new file mode 100644
index 0000000..e49bad4
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/VXC.txt.test
@@ -0,0 +1,14 @@
+ VXC-Complex 05-Jun-2023 22:59:05 -0700
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diff --git a/WS2/LDA_SG15/2.1-wfn/WS2.save/data-file-schema.xml b/WS2/LDA_SG15/2.1-wfn/WS2.save/data-file-schema.xml
new file mode 100644
index 0000000..54fe5dd
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diff --git a/WS2/LDA_SG15/2.1-wfn/WS2.save/wfc_h5tonpy.py b/WS2/LDA_SG15/2.1-wfn/WS2.save/wfc_h5tonpy.py
new file mode 100644
index 0000000..3545767
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/WS2.save/wfc_h5tonpy.py
@@ -0,0 +1,97 @@
+#!/usr/bin/env python
+import h5py
+from numpy import *
+import os
+from os.path import exists
+from scipy.spatial import KDTree
+bohr = 0.529177211 #Angstrom
+
+
+def main():
+ ibnd_lst = list(range(1, 20+1))
+ ik_lst = list(range(1,36+1))
+ savedir = './npy.save'
+ for ik in ik_lst:
+ print('Working on ik:',ik)
+ unkg_blst, miller_ids = h5tonpy(ik, ibnd_lst)
+ save(savedir+f'/Gvecs_k{ik}.npy', miller_ids)
+ save(savedir+f'/Unkg_k{ik}.npy', unkg_blst)
+ return None
+
+
+def h5tonpy(ik, ibnd_lst):
+ wfc_fn = 'WS2.save/wfc'+str(ik)+'.hdf5'.format(ik)
+ unkg_set, miller_ids, npol = read_wfc(wfc_fn)
+
+ return unkg_set[ibnd_lst[0]-1:ibnd_lst[-1],:], miller_ids
+
+
+
+def read_wfc(fn):
+
+ #Read wfc file
+ print("Read ",fn)
+ f = h5py.File(fn)
+
+ gamma_only = f.attrs['gamma_only'] # bool
+ igwx = f.attrs['igwx'] # int
+ ik = f.attrs['ik'] # int k-point index
+ ispin = f.attrs['ispin'] # int
+ nbnd = f.attrs['nbnd'] # int
+ ngw = f.attrs['ngw'] # int
+ npol = f.attrs['npol'] # int
+ scale_factor = f.attrs['scale_factor'] #float
+ xk = f.attrs['xk'] # 3 components array in Bohr^-1?
+
+ miller_ids = array(f['MillerIndices']) # (3 x 3)
+# savetxt('miller_ids.{0:03d}.txt'.format(ik),miller_ids)
+ print("\nMiller indices are saved in a text file")
+ rec_latt = zeros((3,3))
+ rec_latt[0,:] = array(f['MillerIndices'].attrs['bg1'])
+ rec_latt[1,:] = array(f['MillerIndices'].attrs['bg2'])
+ rec_latt[2,:] = array(f['MillerIndices'].attrs['bg3'])
+
+ #rec_latt = (2*pi/alat)*rec_latt
+
+
+ evc = array(f['evc'])
+ if npol == 2:
+ print('\nReading non-colinear spinor wavefunction')
+ unkg_set = read_evc_non_colinear(evc, igwx, nbnd)
+ else:
+ unkg_set = read_evc(evc, igwx, nbnd)
+# savetxt('unkg.{0:03d}.txt'.format(ik),unkg_set)
+# print("\nWavefunctions are saved in a text file")
+ return unkg_set, miller_ids, npol
+
+
+def read_evc(evc, igwx, nbnd):
+
+ print('converting the wavefunction coefficents to numpy format')
+ psi_k_set = zeros((nbnd,igwx), dtype=complex64)
+ for n, row in enumerate(evc):
+ psi = add(row[::2], 1j*row[1::2])
+ psi_k_set[n,:] = psi
+
+ print('converting a wavefunction file is done')
+
+ return psi_k_set
+
+
+def read_evc_non_colinear(evc, igwx, nbnd):
+ #if npol == 2 the len of array will be doulbed
+
+ print('converting the wavefunction coefficents to numpy format')
+ psi_k_set = zeros((nbnd,igwx*2), dtype=complex64)
+ for n, row in enumerate(evc):
+ psi = add(row[::2], 1j*row[1::2])
+ psi_k_set[n,:] = psi
+
+ print('converting a wavefunction file is done')
+
+ return psi_k_set
+
+
+
+if __name__=='__main__':
+ main()
diff --git a/WS2/LDA_SG15/2.1-wfn/WS2.xml b/WS2/LDA_SG15/2.1-wfn/WS2.xml
new file mode 100644
index 0000000..54fe5dd
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/WS2.xml
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diff --git a/WS2/LDA_SG15/2.1-wfn/compute_vxcdat_G.py b/WS2/LDA_SG15/2.1-wfn/compute_vxcdat_G.py
new file mode 100644
index 0000000..33e5eed
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/compute_vxcdat_G.py
@@ -0,0 +1,46 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from fft_mod import put_FFTbox2, ifft_g2r
+
+def main():
+ ik = 1
+ ibnd_lst = list(range(1,21))
+ rho_pp = Cube("../1.1-pp/Rho.cube")
+ rho_pp_data = rho_pp.data
+
+ gvec_rho = np.loadtxt('./rho_gvec.txt',dtype=np.int32)
+ rho_pw2bgw = np.load('./rho_pw2bgw.npy')
+ #n1, n2, n3 = vxc.data.shape
+ n1, n2, n3 = [18, 18, 135]
+ rho_g_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False)
+ rho_r = ifft_g2r(rho_g_FFTbox)[0,:,:,:]
+ print(rho_r/rho_pp_data)
+ #vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128)
+
+ #for ibnd in ibnd_lst:
+ # unkg = unkg_lst[ibnd-1,:]
+ # unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
+ # unkr = ifft_g2r(unkg_FFTbox)
+ # #unkg_FFTbox = unkr
+ # #unkr = unkr[0,:,:,:]
+ # #unkr *= np.sqrt(Nt)
+ # temp_grid = np.conjugate(unkr)*vxcr*unkr
+ # #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox
+ # print(temp_grid.shape)
+ # vxc_el = np.sum(temp_grid)
+ # vxc_diag[ibnd-1] = vxc_el
+ #const = 1
+ #const = 10.8464158868
+ ##const = 39758.758151405
+ ##const = 2845.5096357348
+ #for ibnd in ibnd_lst:
+ # print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
+
+ #np.savetxt(f'vxc.{ik}.dat',const*vxc_diag)
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA_SG15/2.1-wfn/fft_mod.py b/WS2/LDA_SG15/2.1-wfn/fft_mod.py
new file mode 100644
index 0000000..7e02776
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/fft_mod.py
@@ -0,0 +1,151 @@
+import os
+import time
+import numpy as np
+from numpy.fft import fftn, ifftn, ifftshift
+
+def ifft_g2r(unkg_FFTbox):
+ """ ifft from G space to R space
+
+ ---Input---
+ unkg_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkg in FFTbox
+
+ --Output--
+ unkr_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkr in FFTbox
+ """
+ # FFTgrid
+ nspin, n1, n2, n3 = unkg_FFTbox.shape
+ Nt = n1*n2*n3
+ unkr_FFTbox = np.zeros_like(unkg_FFTbox)
+ start = time.time()
+ for ispin in range(nspin):
+ unkr_FFTbox[ispin,:,:,:] = ifftn(unkg_FFTbox[ispin,:,:,:])
+ end = time.time()
+ print(f'\nIFFT time', end-start)
+
+ return unkr_FFTbox
+
+def put_FFTbox2(unkg, gvecs, FFTgrid, noncolin, savedir='./', savefn=False):
+ """put unkg(igvec) in a FFTbox of (ispin, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ unkg : cdouble(:)
+ unkg for ik and ibnd
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ savedir : path for save directories
+
+ ---Output---
+ unkg_FFTbox : cdouble(nspin,N1,N2,N3)
+ unkg in FFTbox
+ for colinear case, nspin = 1
+ for non-colinear case, nspin = 2
+
+ """
+ #fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if False:
+# if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ if noncolin:
+ nspin = 2
+ else:
+ nspin = 1
+
+ N1, N2, N3 = FFTgrid
+ ngvec = len(gvecs)
+
+ unkg_FFTbox = np.zeros((nspin, N1, N2, N3),dtype=np.cdouble)
+ h_max, k_max, l_max = N1//2, N2//2, N3//2
+ gvecs_shifted = gvecs + np.array([h_max,k_max,l_max])
+ # mapping from (h,k,l) to flatten array index in C-ordering
+ hkl2flat = ( N3 * (N2 * gvecs_shifted[:, 0] + gvecs_shifted[:, 1]) \
+ + gvecs_shifted[:, 2])
+
+ start = time.time()
+ for ispin in range(nspin):
+ # First half of unkg for spin-up
+ # Second half of unkg for spin-dw
+ igstart = ispin*ngvec
+ igend = (ispin + 1)*ngvec
+ unkg_FFTbox[ispin,:,:,:].flat[hkl2flat] = unkg[igstart:igend]
+ # For numpy.fft unkg(h=0,k=0,l=0) should be the first one
+ unkg_FFTbox[ispin,:,:,:] = ifftshift(unkg_FFTbox[ispin,:,:,:])
+
+ end = time.time()
+
+ #Save it for later calculation
+ #np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+def put_FFTbox(ik, FFTgrid, savedir='./'):
+ """put unkg(ibnd,igvec) in a FFTbox of (ibnd, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ ik : int
+ k-point index. starting from 1
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ savedir : path for save directories
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ ---Output---
+ unkg_FFTbox : cdouble(nbnd,N1,N2,N3)
+ unkg in FFTbox
+
+ """
+ fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ gvecs = np.load(savedir+f'./Gvecs_k{ik}.npy')
+ unkg = np.load(savedir+f'./Unkg_k{ik}.npy')
+ N1, N2, N3 = FFTgrid
+ nbnd = len(unkg)
+
+ unkg_FFTbox = np.zeros((nbnd, N1, N2, N3),dtype=np.cdouble)
+
+ start = time.time()
+ for igvec, gvec in enumerate(gvecs):
+ h, k, l = gvec
+ if h < 0:
+ h +=N1
+ if k < 0:
+ k +=N2
+ if l < 0:
+ l +=N3
+ unkg_FFTbox[:,h,k,l] = unkg[:, igvec]
+ end = time.time()
+
+ # Save it for later calculation
+ np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+if __name__=='__main__':
+ ik = 1
+ FFTgrid = [495, 495, 83]
+ unkg_FFTbox1 = put_FFTbox(ik, FFTgrid, savedir='../../data/')
+ unkg_FFTbox2 = put_FFTbox2(ik, FFTgrid, savedir='../../data/')
+ print(np.allclose(unkg_FFTbox2,unkg_FFTbox1))
diff --git a/WS2/LDA_SG15/2.1-wfn/kpts.txt b/WS2/LDA_SG15/2.1-wfn/kpts.txt
new file mode 100644
index 0000000..240e33f
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/kpts.txt
@@ -0,0 +1,38 @@
+K_POINTS crystal
+36
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+0.0000000000 0.1666666667 0.0000000000 1.0
+0.0000000000 0.3333333333 0.0000000000 1.0
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+0.8333333333 0.8333333333 0.0000000000 1.0
diff --git a/WS2/LDA_SG15/2.1-wfn/pw2bgw.in b/WS2/LDA_SG15/2.1-wfn/pw2bgw.in
new file mode 100644
index 0000000..edd562d
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/pw2bgw.in
@@ -0,0 +1,26 @@
+&input_pw2bgw
+ prefix = 'WS2'
+ real_or_complex = 2
+ !wfng_flag = .false.
+ !wfng_file = 'WFN'
+ !wfng_kgrid = .false.
+ !wfng_nk1 = 6
+ !wfng_nk2 = 6
+ !wfng_nk3 = 1
+ !wfng_dk1 = 0.0
+ !wfng_dk2 = 0.0
+ !wfng_dk3 = 0.0
+ !rhototg_flag = .true.
+ !rhototg_file = 'RHOtot'
+ rhog_flag = .true.
+ rhog_file = 'RHO'
+ vxcg_flag = .true.
+ vxcg_file = 'VXC'
+ vxc_flag = .true.
+ vxc_file = 'vxc.dat'
+ vxc_integral = 'r'
+ vxc_diag_nmin = 1
+ vxc_diag_nmax = 20
+ vxc_offdiag_nmin = 1
+ vxc_offdiag_nmax = 20
+/
diff --git a/WS2/LDA_SG15/2.1-wfn/pw2bgw.out b/WS2/LDA_SG15/2.1-wfn/pw2bgw.out
new file mode 100644
index 0000000..b72afc2
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/pw2bgw.out
@@ -0,0 +1,28 @@
+
+ Program PW2BGW v.7.1 starts on 9Jun2023 at 20:21:12
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 144 processor cores
+ Number of MPI processes: 72
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ K-points division: npool = 36
+ R & G space division: proc/nbgrp/npool/nimage = 2
+ 497728 MiB available memory on the printing compute node when the environment starts
+
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine PW2BGW (5010):
+ input_pw2bgw
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
diff --git a/WS2/LDA_SG15/2.1-wfn/read_VXC.py b/WS2/LDA_SG15/2.1-wfn/read_VXC.py
new file mode 100644
index 0000000..22ed364
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/read_VXC.py
@@ -0,0 +1,27 @@
+import numpy as np
+#data = np.loadtxt('./VXC.txt', skiprows=13, dtype=np.complex128)
+#print(data)
+f = open('./VXC.txt', 'r')
+f.readline()
+#nsf, ng_g, ntran, cell_symmetry, nat, ecutrho = np.int32(f.readline().split())
+f.readline()
+#n1, n2, n3 = no.int32(f.readline().split())
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+ng = np.int32(f.readline().split()[0])
+gvec = np.int32(f.readline().split()).reshape((ng,3))
+print(gvec[:5])
+f.readline()
+ng = np.int32(f.readline().split()[0])
+data = f.readline().split()
+f.close()
+data = np.array([np.float64(eval(str)) for str in data]).view(np.complex128).reshape(ng)
+print(data[0:5])
+print(data.shape)
+np.savetxt('vxc_gvec.txt',gvec)
+np.save('vxc_pw2bgw',data)
diff --git a/WS2/LDA_SG15/2.1-wfn/rho_gvec.txt b/WS2/LDA_SG15/2.1-wfn/rho_gvec.txt
new file mode 100644
index 0000000..2a53ede
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/rho_gvec.txt
@@ -0,0 +1,17673 @@
+0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
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diff --git a/WS2/LDA_SG15/2.1-wfn/scf.out b/WS2/LDA_SG15/2.1-wfn/scf.out
new file mode 100644
index 0000000..4b2ea3a
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/scf.out
@@ -0,0 +1,979 @@
+TACC: Starting up job 5407422
+TACC: Starting parallel tasks...
+[mpiexec@c204-019.frontera.tacc.utexas.edu] Sending Ctrl-C to processes as requested
+[mpiexec@c204-019.frontera.tacc.utexas.edu] Press Ctrl-C again to force abort
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AE41C26F630 Unknown Unknown Unknown
+libpthread-2.17.s 00002AE41C26C573 pthread_spin_lock Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B50D55BD630 Unknown Unknown Unknown
+libpthread-2.17.s 00002B50D55BA585 pthread_spin_lock Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B3AE7980630 Unknown Unknown Unknown
+libpthread-2.17.s 00002B3AE797D582 pthread_spin_lock Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B9852746630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9853636AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98535BCAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98535A11FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9853581F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B985364A12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9853564AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B9853157924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B98549B7555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AD81D086630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DF76AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DEFCAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DEE11FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DEC1F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DF8A12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD81DEA4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AD81DA97924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AD81F2F7555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002ADB314C4630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB323B4AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB3233AAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB3231F1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB322FFF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB323C812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ADB322E2AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002ADB31ED5924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002ADB33735555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B8BEE785630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF675AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF5FBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF5E01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF5C0F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF68912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B8BEF5A3AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B8BEF196924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B8BF09F6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B434E9FF630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F8EFAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F875AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F85A1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F83AF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F90312D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B434F81DAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B434F410924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B4350C70555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AC9D0CD1630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1BC1AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1B47AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1B2C1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1B0CF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1BD512D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC9D1AEFAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AC9D16E2924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AC9D2F42555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B161942F630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A31FAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A2A5AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A28A1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A26AF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A33312D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B161A24DAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B1619E40924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B161B6A0555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B338F41A630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B339030AAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3390290AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33902751FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3390255F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B339031E12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3390238AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B338FE2B924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B339168B555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B33C99EA630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA8DAAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA860AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA8451FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA825F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA8EE12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B33CA808AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B33CA3FB924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B33CBC5B555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AFACB989630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC879AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC7FFAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC7E41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC7C4F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC88D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFACC7A7AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AFACC39A924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AFACDBFA555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AF02A9C6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B8B6AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B83CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B8211FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B801F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B8CA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF02B7E4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AF02B3D7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AF02CC37555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B412C365630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D255AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D1DBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D1C01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D1A0F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D26912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B412D183AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B412CD76924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B412E5D6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B42F0BAF630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F1A9FAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F1A25AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F1A0A1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F19EAF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F1AB312D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B42F19CDAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B42F15C0924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B42F2E20555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002BA45E73B630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F62BAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F5B1AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F5961FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F576F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F63F12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002BA45F559AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002BA45F14C924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002BA4609AC555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AFFF9BA6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFAA96AC4 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFAA1CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFAA011FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFA9E1F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFAAAA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AFFFA9C4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AFFFA5B7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AFFFBE17555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AD427047630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427F37AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427EBDAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427EA21FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427E82F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427F4B12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AD427E65AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AD427A58924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AD4292B8555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B98CD3B8630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE2A8AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE22EAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE2131FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE1F3F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE2BC12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98CE1D6AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B98CDDC9924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B98CF629555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B2C34B52630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C35A42AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C359C8AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C359AD1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C3598DF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C35A5612D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2C35970AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B2C35563924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B2C36DC3555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B09EDA99630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE989AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE90FAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE8F41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE8D4F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE99D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B09EE8B7AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B09EE4AA924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B09EFD0A555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B0CB0855630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB1745AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB16CBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB16B01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB1690F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB175912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0CB1673AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0CB1266924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B0CB2AC6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002ACDE6F21630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7E11AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7D97AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7D7C1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7D5CF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7E2512D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ACDE7D3FAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002ACDE7932924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002ACDE9192555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B60E75FB630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E84EBAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E8471AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E84561FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E8436F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E84FF12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B60E8419AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B60E800C924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B60E986C555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B9F29CE7630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2ABD7AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2AB5DAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2AB421FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2AB22F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2ABEB12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B9F2AB05AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B9F2A6F8924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B9F2BF58555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B98C8659630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C9549AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C94CFAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C94B41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C9494F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C955D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B98C9477AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B98C906A924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B98CA8CA555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AAF5B264630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C154AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C0DAAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C0BF1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C09FF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C16812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AAF5C082AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AAF5BC75924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AAF5D4D5555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AC3EF5E6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F04D6AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F045CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F04411FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F0421F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F04EA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC3F0404AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AC3EFFF7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AC3F1857555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B6746713630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B6747603AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B6747589AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B674756E1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B674754EF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B674761712D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B6747531AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B6747124924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B6748984555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B7AD0985630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD1875AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD17FBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD17E01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD17C0F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD188912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B7AD17A3AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B7AD1396924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B7AD2BF6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AF3B50E4630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5FD4AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5F5AAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5F3F1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5F1FF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5FE812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF3B5F02AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AF3B5AF5924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AF3B7355555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B1959A8C630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A97CACE Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A902AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A8E71FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A8C7F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A99012D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B195A8AAAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B195A49D924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B195BCFD555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B2E049A6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E05896AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E0581CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E058011FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E057E1F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E058AA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B2E057C4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B2E053B7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B2E06C17555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B241AD63630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BC53AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BBD9AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BBBE1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BB9EF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BC6712D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B241BB81AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B241B774924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B241CFD4555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B085697F630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B085786FAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B08577F5AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B08577DA1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B08577BAF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B085788312D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B085779DAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0857390924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B0858BF0555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B0F0C2E1630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D1D1AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D157AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D13C1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D11CF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D1E512D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0F0D0FFAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0F0CCF2924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B0F0E552555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AF96B302630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C1F2AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C178AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C15D1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C13DF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C20612D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF96C120AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AF96BD13924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AF96D573555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B607CDC6630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DCB6AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DC3CAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DC211FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DC01F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DCCA12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B607DBE4AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B607D7D7924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B607F037555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AC881164630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC882054AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC881FDAAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC881FBF1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC881F9FF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC88206812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC881F82AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AC881B75924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AC8833D5555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B5DA32FE630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA41EEAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA4174AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA41591FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA4139F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA420212D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B5DA411CAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B5DA3D0F924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B5DA556F555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B207A51E630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B40EAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B394AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B3791FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B359F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B42212D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B207B33CAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B207AF2F924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B207C78F555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B569A8BC630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B7ACAD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B732AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B7171FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B6F7F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B7C012D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B569B6DAAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B569B2CD924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B569CB2D555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B22C1979630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C2869AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C27EFAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C27D41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C27B4F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C287D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22C2797AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B22C238A924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B22C3BEA555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B0489246630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A136AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A0BCAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A0A11FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A081F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A14A12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B048A064AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0489C57924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B048B4B7555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B0B6CE55630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DD45AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DCCBAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DCB01FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DC90F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DD5912D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B0B6DC73AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B0B6D866924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B0B6F0C6555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AE68030E630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE6811FEAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE681184AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE6811691FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE681149F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE68121212D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AE68112CAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AE680D1F924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AE68257F555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AB12817D630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB12906DAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB128FF3AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB128FD81FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB128FB8F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB12908112D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB128F9BAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AB128B8E924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AB12A3EE555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AB0D2322630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D3212AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D3198AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D317D1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D315DF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D322612D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB0D3140AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AB0D2D33924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AB0D4593555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B22A3189630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A4079AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A3FFFAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A3FE41FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A3FC4F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A408D12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B22A3FA7AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B22A3B9A924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B22A53FA555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AB81A3C2630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B2B2AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B238AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B21D1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B1FDF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B2C612D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AB81B1E0AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AB81ADD3924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AB81C633555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B16D04A0630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D1390AD5 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D1316AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D12FB1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D12DBF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D13A412D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B16D12BEAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B16D0EB1924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B16D2711555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002ABFBE8A4630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF794AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF71AAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF6FF1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF6DFF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF7A812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002ABFBF6C2AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002ABFBF2B5924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002ABFC0B15555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AC01B6D1630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C5C1AD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C547AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C52C1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C50CF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C5D512D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AC01C4EFAD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AC01C0E2924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AC01D942555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002AF624A0B630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF6258FBAD0 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF625881AEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF6258661FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF625846F1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF62590F12D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002AF625829AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002AF62541C924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002AF626C7C555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+forrtl: error (69): process interrupted (SIGINT)
+Image PC Routine Line Source
+pw.x 00000000015DD0FB Unknown Unknown Unknown
+libpthread-2.17.s 00002B3C265A4630 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C278C5F63 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C278E448D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C2743605F Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C27497887 Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C27494B2D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C2741AAEC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C273FF1FC Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C273DFF1E Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C274A812D Unknown Unknown Unknown
+libmpi.so.12.0.0 00002B3C273C2AD9 MPI_Bcast Unknown Unknown
+libmpifort.so.12. 00002B3C26FB5924 pmpi_bcast Unknown Unknown
+pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90
+pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90
+pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90
+pw.x 000000000040EE00 MAIN__ 58 pwscf.f90
+pw.x 000000000040ED92 Unknown Unknown Unknown
+libc-2.17.so 00002B3C28815555 __libc_start_main Unknown Unknown
+pw.x 000000000040ECA9 Unknown Unknown Unknown
+TACC: MPI job exited with code: 1
+TACC: Shutdown complete. Exiting.
diff --git a/WS2/LDA_SG15/2.1-wfn/vxc_gvec.txt b/WS2/LDA_SG15/2.1-wfn/vxc_gvec.txt
new file mode 100644
index 0000000..2a53ede
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/vxc_gvec.txt
@@ -0,0 +1,17673 @@
+0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
+0.000000000000000000e+00 0.000000000000000000e+00 -1.000000000000000000e+00
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diff --git a/WS2/LDA_SG15/2.1-wfn/wfc_h5tonpy.py b/WS2/LDA_SG15/2.1-wfn/wfc_h5tonpy.py
new file mode 100644
index 0000000..3545767
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/wfc_h5tonpy.py
@@ -0,0 +1,97 @@
+#!/usr/bin/env python
+import h5py
+from numpy import *
+import os
+from os.path import exists
+from scipy.spatial import KDTree
+bohr = 0.529177211 #Angstrom
+
+
+def main():
+ ibnd_lst = list(range(1, 20+1))
+ ik_lst = list(range(1,36+1))
+ savedir = './npy.save'
+ for ik in ik_lst:
+ print('Working on ik:',ik)
+ unkg_blst, miller_ids = h5tonpy(ik, ibnd_lst)
+ save(savedir+f'/Gvecs_k{ik}.npy', miller_ids)
+ save(savedir+f'/Unkg_k{ik}.npy', unkg_blst)
+ return None
+
+
+def h5tonpy(ik, ibnd_lst):
+ wfc_fn = 'WS2.save/wfc'+str(ik)+'.hdf5'.format(ik)
+ unkg_set, miller_ids, npol = read_wfc(wfc_fn)
+
+ return unkg_set[ibnd_lst[0]-1:ibnd_lst[-1],:], miller_ids
+
+
+
+def read_wfc(fn):
+
+ #Read wfc file
+ print("Read ",fn)
+ f = h5py.File(fn)
+
+ gamma_only = f.attrs['gamma_only'] # bool
+ igwx = f.attrs['igwx'] # int
+ ik = f.attrs['ik'] # int k-point index
+ ispin = f.attrs['ispin'] # int
+ nbnd = f.attrs['nbnd'] # int
+ ngw = f.attrs['ngw'] # int
+ npol = f.attrs['npol'] # int
+ scale_factor = f.attrs['scale_factor'] #float
+ xk = f.attrs['xk'] # 3 components array in Bohr^-1?
+
+ miller_ids = array(f['MillerIndices']) # (3 x 3)
+# savetxt('miller_ids.{0:03d}.txt'.format(ik),miller_ids)
+ print("\nMiller indices are saved in a text file")
+ rec_latt = zeros((3,3))
+ rec_latt[0,:] = array(f['MillerIndices'].attrs['bg1'])
+ rec_latt[1,:] = array(f['MillerIndices'].attrs['bg2'])
+ rec_latt[2,:] = array(f['MillerIndices'].attrs['bg3'])
+
+ #rec_latt = (2*pi/alat)*rec_latt
+
+
+ evc = array(f['evc'])
+ if npol == 2:
+ print('\nReading non-colinear spinor wavefunction')
+ unkg_set = read_evc_non_colinear(evc, igwx, nbnd)
+ else:
+ unkg_set = read_evc(evc, igwx, nbnd)
+# savetxt('unkg.{0:03d}.txt'.format(ik),unkg_set)
+# print("\nWavefunctions are saved in a text file")
+ return unkg_set, miller_ids, npol
+
+
+def read_evc(evc, igwx, nbnd):
+
+ print('converting the wavefunction coefficents to numpy format')
+ psi_k_set = zeros((nbnd,igwx), dtype=complex64)
+ for n, row in enumerate(evc):
+ psi = add(row[::2], 1j*row[1::2])
+ psi_k_set[n,:] = psi
+
+ print('converting a wavefunction file is done')
+
+ return psi_k_set
+
+
+def read_evc_non_colinear(evc, igwx, nbnd):
+ #if npol == 2 the len of array will be doulbed
+
+ print('converting the wavefunction coefficents to numpy format')
+ psi_k_set = zeros((nbnd,igwx*2), dtype=complex64)
+ for n, row in enumerate(evc):
+ psi = add(row[::2], 1j*row[1::2])
+ psi_k_set[n,:] = psi
+
+ print('converting a wavefunction file is done')
+
+ return psi_k_set
+
+
+
+if __name__=='__main__':
+ main()
diff --git a/WS2/LDA_SG15/2.1-wfn/wfn.in b/WS2/LDA_SG15/2.1-wfn/wfn.in
new file mode 100644
index 0000000..d7f0957
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/wfn.in
@@ -0,0 +1,81 @@
+&control
+ prefix = 'WS2'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/'
+ !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ calculation = 'bands'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ nbnd = 20
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W_ONCV_PBE-1.2.upf'
+ S 78.96 'S_ONCV_PBE-1.2.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+
+K_POINTS crystal
+36
+0.0000000000 0.0000000000 0.0000000000 1.0
+0.0000000000 0.1666666667 0.0000000000 1.0
+0.0000000000 0.3333333333 0.0000000000 1.0
+0.0000000000 0.5000000000 0.0000000000 1.0
+0.0000000000 0.6666666667 0.0000000000 1.0
+0.0000000000 0.8333333333 0.0000000000 1.0
+0.1666666667 0.0000000000 0.0000000000 1.0
+0.1666666667 0.1666666667 0.0000000000 1.0
+0.1666666667 0.3333333333 0.0000000000 1.0
+0.1666666667 0.5000000000 0.0000000000 1.0
+0.1666666667 0.6666666667 0.0000000000 1.0
+0.1666666667 0.8333333333 0.0000000000 1.0
+0.3333333333 0.0000000000 0.0000000000 1.0
+0.3333333333 0.1666666667 0.0000000000 1.0
+0.3333333333 0.3333333333 0.0000000000 1.0
+0.3333333333 0.5000000000 0.0000000000 1.0
+0.3333333333 0.6666666667 0.0000000000 1.0
+0.3333333333 0.8333333333 0.0000000000 1.0
+0.5000000000 0.0000000000 0.0000000000 1.0
+0.5000000000 0.1666666667 0.0000000000 1.0
+0.5000000000 0.3333333333 0.0000000000 1.0
+0.5000000000 0.5000000000 0.0000000000 1.0
+0.5000000000 0.6666666667 0.0000000000 1.0
+0.5000000000 0.8333333333 0.0000000000 1.0
+0.6666666667 0.0000000000 0.0000000000 1.0
+0.6666666667 0.1666666667 0.0000000000 1.0
+0.6666666667 0.3333333333 0.0000000000 1.0
+0.6666666667 0.5000000000 0.0000000000 1.0
+0.6666666667 0.6666666667 0.0000000000 1.0
+0.6666666667 0.8333333333 0.0000000000 1.0
+0.8333333333 0.0000000000 0.0000000000 1.0
+0.8333333333 0.1666666667 0.0000000000 1.0
+0.8333333333 0.3333333333 0.0000000000 1.0
+0.8333333333 0.5000000000 0.0000000000 1.0
+0.8333333333 0.6666666667 0.0000000000 1.0
+0.8333333333 0.8333333333 0.0000000000 1.0
diff --git a/WS2/LDA_SG15/2.1-wfn/wfn.out b/WS2/LDA_SG15/2.1-wfn/wfn.out
new file mode 100644
index 0000000..e8007e1
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/wfn.out
@@ -0,0 +1,615 @@
+
+ Program PWSCF v.7.1 starts on 21Jun2023 at 20:40:10
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 144 processor cores
+ Number of MPI processes: 72
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 483703 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from wfn.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ Atomic positions and unit cell read from directory:
+ ./WS2.save/
+ Atomic positions from file used, from input discarded
+
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 36
+ R & G space division: proc/nbgrp/npool/nimage = 2
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 99 99 36 8831 8831 2002
+ Max 100 100 37 8842 8842 2017
+ Sum 199 199 73 17673 17673 4019
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 40.00
+ number of Kohn-Sham states= 20
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/W_ONCV_PBE-1.2.upf
+ MD5 check sum: b6096f31a98cdd82a46cfdcd1f902baf
+ Pseudo is Norm-conserving, Zval = 28.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/S_ONCV_PBE-1.2.upf
+ MD5 check sum: f9d020296ee6110346977bfd66d424f6
+ Pseudo is Norm-conserving, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ W 28.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 0.9622504 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 0.6735753 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 0.8660254 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0555556
+ k( 19) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 21) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 22) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( 0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 24) = ( 0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 25) = ( 0.6666667 -0.3849002 0.0000000), wk = 0.0555556
+ k( 26) = ( 0.6666667 -0.1924501 0.0000000), wk = 0.0555556
+ k( 27) = ( 0.6666667 -0.0000000 0.0000000), wk = 0.0555556
+ k( 28) = ( 0.6666667 0.1924501 0.0000000), wk = 0.0555556
+ k( 29) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0555556
+ k( 30) = ( 0.6666667 0.5773503 0.0000000), wk = 0.0555556
+ k( 31) = ( 0.8333333 -0.4811252 0.0000000), wk = 0.0555556
+ k( 32) = ( 0.8333333 -0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( 0.8333333 -0.0962250 0.0000000), wk = 0.0555556
+ k( 34) = ( 0.8333333 0.0962250 0.0000000), wk = 0.0555556
+ k( 35) = ( 0.8333333 0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( 0.8333333 0.4811252 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0555556
+ k( 19) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0555556
+ k( 24) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0555556
+ k( 25) = ( 0.6666667 -0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0555556
+ k( 30) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0555556
+ k( 31) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0555556
+ k( 36) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.33 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.33 MB
+
+ Dynamical RAM for str. fact: 0.27 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.80 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.91 MB
+
+ Dynamical RAM for G-vectors: 0.57 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.29 MB
+
+ Dynamical RAM for : 0.01 MB
+
+ Dynamical RAM for psi: 1.34 MB
+
+ Dynamical RAM for hpsi: 1.34 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.68 MB
+
+ Estimated static dynamical RAM per process > 7.58 MB
+
+ Estimated max dynamical RAM per process > 10.57 MB
+
+ Estimated total dynamical RAM > 760.72 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ The potential is recalculated from file :
+ ./WS2.save/charge-density
+
+ Starting wfcs are random
+
+ Band Structure Calculation
+ Davidson diagonalization with overlap
+
+ Computing kpt #: 1 of 1 on this pool
+ total cpu time spent up to now is 0.8 secs
+
+ ethr = 2.50E-09, avg # of iterations = 24.3
+
+ total cpu time spent up to now is 0.8 secs
+
+ End of band structure calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -86.1828 -47.8660 -47.7546 -47.7546 -21.1558 -20.8986 -20.8986 -20.2182
+ -19.7861 -19.7861 -19.4467 -15.5637 -14.4611 -7.2503 -4.3072 -4.3072
+ -3.4065 -3.2703 -3.2703 -2.4371
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241
+ -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943
+ -3.8162 -3.7639 -2.6560 -2.5630
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417
+ -19.5446 -19.5117 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206
+ -4.5527 -3.3524 -2.9817 -2.8229
+
+ k = 0.0000 0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -86.1507 -47.9446 -47.8403 -47.7933 -21.0579 -20.9403 -20.4912 -20.2734
+ -20.1158 -19.8735 -19.6616 -13.5857 -13.3670 -7.4850 -6.5337 -5.7512
+ -4.8720 -3.7241 -2.4678 -2.2918
+
+ k = 0.0000 0.7698 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417
+ -19.5446 -19.5117 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206
+ -4.5527 -3.3524 -2.9817 -2.8229
+
+ k = 0.0000 0.9623 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241
+ -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943
+ -3.8162 -3.7639 -2.6560 -2.5630
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241
+ -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943
+ -3.8162 -3.7639 -2.6560 -2.5630
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241
+ -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943
+ -3.8162 -3.7639 -2.6560 -2.5630
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741
+ -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649
+ -4.9551 -3.5425 -2.8239 -2.6996
+
+ k = 0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6365 -20.2014 -20.1096 -19.9749
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.1667 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6365 -20.2014 -20.1096 -19.9750
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.1667 0.8660 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741
+ -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649
+ -4.9551 -3.5425 -2.8239 -2.6996
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417
+ -19.5445 -19.5118 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206
+ -4.5527 -3.3524 -2.9817 -2.8229
+
+ k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741
+ -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649
+ -4.9551 -3.5425 -2.8239 -2.6996
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417
+ -19.5445 -19.5118 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206
+ -4.5527 -3.3524 -2.9817 -2.8229
+
+ k = 0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -86.1459 -47.8825 -47.8715 -47.8287 -21.2199 -20.1267 -20.0969 -20.0076
+ -19.9922 -19.9674 -19.8670 -13.2795 -13.1639 -7.0367 -6.4170 -5.5399
+ -5.1576 -4.6176 -4.0560 -2.0650
+
+ k = 0.3333 0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -86.1507 -47.9446 -47.8403 -47.7933 -21.0579 -20.9403 -20.4912 -20.2734
+ -20.1158 -19.8735 -19.6616 -13.5857 -13.3670 -7.4850 -6.5337 -5.7512
+ -4.8720 -3.7241 -2.4678 -2.2918
+
+ k = 0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5369 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9750
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -86.1507 -47.9446 -47.8403 -47.7933 -21.0579 -20.9403 -20.4912 -20.2734
+ -20.1158 -19.8735 -19.6616 -13.5857 -13.3670 -7.4850 -6.5337 -5.7512
+ -4.8720 -3.7241 -2.4678 -2.2918
+
+ k = 0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9750
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5369 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.6667-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417
+ -19.5445 -19.5118 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206
+ -4.5527 -3.3524 -2.9817 -2.8229
+
+ k = 0.6667-0.1925 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.6667-0.0000 0.0000 ( 2196 PWs) bands (ev):
+
+ -86.1459 -47.8825 -47.8715 -47.8287 -21.2199 -20.1267 -20.0969 -20.0076
+ -19.9922 -19.9674 -19.8670 -13.2795 -13.1639 -7.0367 -6.4170 -5.5399
+ -5.1576 -4.6176 -4.0560 -2.0650
+
+ k = 0.6667 0.1925 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.6667 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417
+ -19.5445 -19.5118 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206
+ -4.5527 -3.3524 -2.9817 -2.8229
+
+ k = 0.6667 0.5774 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741
+ -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649
+ -4.9551 -3.5425 -2.8239 -2.6996
+
+ k = 0.8333-0.4811 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241
+ -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943
+ -3.8162 -3.7639 -2.6560 -2.5630
+
+ k = 0.8333-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741
+ -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649
+ -4.9551 -3.5425 -2.8239 -2.6996
+
+ k = 0.8333-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6365 -20.2014 -20.1096 -19.9750
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.8333 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -86.1335 -47.9090 -47.8285 -47.7953 -20.6365 -20.2014 -20.1096 -19.9749
+ -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674
+ -4.9678 -3.8833 -3.5242 -2.3617
+
+ k = 0.8333 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741
+ -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649
+ -4.9551 -3.5425 -2.8239 -2.6996
+
+ k = 0.8333 0.4811 0.0000 ( 2193 PWs) bands (ev):
+
+ -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241
+ -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943
+ -3.8162 -3.7639 -2.6560 -2.5630
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.19s CPU 0.19s WALL ( 1 calls)
+ electrons : 0.82s CPU 0.47s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
+ wfcinit:wfcr : 0.04s CPU 0.02s WALL ( 1 calls)
+ potinit : 0.01s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.17s CPU 0.17s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 0.82s CPU 0.47s WALL ( 1 calls)
+ v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
+ v_h : 0.00s CPU 0.00s WALL ( 1 calls)
+ v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls)
+ init_us_2:cp : 0.00s CPU 0.00s WALL ( 1 calls)
+ cegterg : 0.75s CPU 0.40s WALL ( 2 calls)
+
+ Called by sum_band:
+
+ Called by *egterg:
+ cdiaghg : 0.05s CPU 0.03s WALL ( 25 calls)
+ cegterg:over : 0.11s CPU 0.06s WALL ( 24 calls)
+ cegterg:upda : 0.05s CPU 0.03s WALL ( 24 calls)
+ cegterg:last : 0.04s CPU 0.03s WALL ( 7 calls)
+ h_psi : 0.53s CPU 0.27s WALL ( 27 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 24 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.06s CPU 0.03s WALL ( 27 calls)
+ vloc_psi : 0.38s CPU 0.20s WALL ( 27 calls)
+ add_vuspsi : 0.08s CPU 0.03s WALL ( 27 calls)
+
+ General routines
+ calbec : 0.06s CPU 0.03s WALL ( 27 calls)
+ fft : 0.15s CPU 0.15s WALL ( 3 calls)
+ fftw : 0.36s CPU 0.19s WALL ( 796 calls)
+ davcio : 0.00s CPU 0.00s WALL ( 2 calls)
+
+ Parallel routines
+
+ PWSCF : 1.13s CPU 0.85s WALL
+
+
+ This run was terminated on: 20:40:11 21Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA_SG15/2.1-wfn/write_kpt_sc.py b/WS2/LDA_SG15/2.1-wfn/write_kpt_sc.py
new file mode 100644
index 0000000..20d08bc
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/write_kpt_sc.py
@@ -0,0 +1,28 @@
+from matplotlib import pyplot as plt
+import numpy as np
+#from plot_point import plot_kpts_sc
+
+def write_kpts_sc(fn=None, grid_spec=None):
+ fn = 'kpts.txt'
+ grid_spec = [6, 6, 1]
+ nkpts = int(grid_spec[0]*grid_spec[1]*grid_spec[2])
+
+ kpt_sc = np.zeros((nkpts,3))
+ kx_points = np.linspace(0, 1, endpoint=False, num=grid_spec[0])
+ ky_points = np.linspace(0, 1, endpoint=False, num=grid_spec[1])
+ kz_points = np.linspace(0, 1, endpoint=False, num=grid_spec[2])
+
+ f = open(fn,'w')
+ f.write('K_POINTS crystal\n')
+ f.write('{0:d}\n'.format(nkpts))
+
+ for ikx, kx in enumerate(kx_points):
+ for iky, ky in enumerate(ky_points):
+ for ikz, kz in enumerate(kz_points):
+ kpt_sc[ikx+iky+ikz,:] = np.array([kx,ky,kz])
+ f.write('{0:1.10f} {1:1.10f} {2:1.10f} 1.0\n'.format(kx, ky, kz))
+ f.close()
+
+ return kpt_sc
+
+write_kpts_sc()
diff --git a/WS2/LDA_SG15/2.1-wfn/write_kuc_map_txt.py b/WS2/LDA_SG15/2.1-wfn/write_kuc_map_txt.py
new file mode 100644
index 0000000..eb0780a
--- /dev/null
+++ b/WS2/LDA_SG15/2.1-wfn/write_kuc_map_txt.py
@@ -0,0 +1,61 @@
+import numpy as np
+
+def main():
+ _, A_uc, _, _, _, _, = read_inp('./bfold.inp')
+ B_uc = np.linalg.inv(A_uc)
+ B_uc = np.transpose(B_uc)
+ kuc_map_crys = np.load('./kuc_map_crys.npy')
+
+ fn = 'kuc_map_crys.txt'
+ f = open(fn, 'w')
+ for mapping in kuc_map_crys:
+ for kp in mapping:
+ f.write(f'{kp[0]:1.10f} {kp[1]:1.10f} {kp[2]:1.10f} 1.0\n')
+
+ f.close()
+
+def read_kpt(f_name,B_sc):
+ # Read f_name file and return in tpba format
+ fp = open(f_name)
+ fmt = fp.readline().split()
+ nkpts = eval(fp.readline().split()[0])
+ kpts = np.loadtxt(f_name, skiprows = 2)
+ if fmt[0] == 'tpba':
+ return kpts
+ if fmt[0] == 'crystal':
+ kpts_tpba = np.zeros((nkpts, 3))
+ for ik in range(nkpts):
+ if nkpts == 1:
+ kpts_tpba[ik] = kpts[0]*B_sc[0] + kpts[1]*B_sc[1]
+ else:
+ kpts_tpba[ik] = kpts[ik, 0]*B_sc[0] + kpts[ik, 1]*B_sc[1]
+ return kpts_tpba
+
+def read_inp(f_name):
+ fp = open(f_name)
+ lines = fp.readlines()
+ A_uc = np.zeros((3,3))
+ sc = np.zeros((2,2), dtype = np.integer)
+ for i in range(len(lines)):
+ if "npools" in lines[i]:
+ w = lines[i+1].split()
+ npools = int(eval(w[0]))
+ if "alat" in lines[i]:
+ w = lines[i+1].split()
+ alat = eval(w[0])
+ if "Unit-cell vectors" in lines[i]:
+ for j in range(3):
+ w = lines[i+j + 1].split()
+ A_uc[j] = np.array([eval(w[0]), eval(w[1]), eval(w[2])])
+ if "Super-cell vectors" in lines[i]:
+ for j in range(2):
+ w = lines[i+j + 1].split()
+ sc[j] = np.array([eval(w[0]), eval(w[1])])
+ if "QE_command" in lines[i]:
+ QE_cmd = lines[i+1].rstrip()
+ if "QE_input_file" in lines[i]:
+ QE_inp = lines[i+1].rstrip()
+ return alat, A_uc, sc, npools, QE_cmd, QE_inp
+
+if __name__=='__main__':
+ main()
diff --git a/WS2/LDA_SG15/2.2-wfn/RHO b/WS2/LDA_SG15/2.2-wfn/RHO
new file mode 100644
index 0000000..376f23d
Binary files /dev/null and b/WS2/LDA_SG15/2.2-wfn/RHO differ
diff --git a/WS2/LDA_SG15/2.2-wfn/RHO.txt b/WS2/LDA_SG15/2.2-wfn/RHO.txt
new file mode 100644
index 0000000..ac58a91
--- /dev/null
+++ b/WS2/LDA_SG15/2.2-wfn/RHO.txt
@@ -0,0 +1,14 @@
+ RHO-Complex 09-Jun-2023 21:51:52 -0700
+ 1 17673 1 0 3 80.000000000000000
+ 18 18 135
+ 1449.7340824865155 5.9526372925709996 1.0000000000000293 0.0000000000000000 0.0000000000000000 0.50000000000001488 0.86602540377780324 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.9365079365081739 35.433890736909078 17.716945368454549 0.0000000000000000 17.716945368454549 35.433890736500288 0.0000000000000000 0.0000000000000000 0.0000000000000000 2231.9155163082087
+ 0.17110049107554573 1.0555296750603496 0.99999999999997069 -0.57735026919404964 0.0000000000000000 0.0000000000000000 1.1547005383880988 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.12599999999999623 1.4855238599163023 -0.74276192996672052 0.0000000000000000 -0.74276192996672052 1.4855238599334404 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7688132599955365E-002
+ 1 0 0 0 1 0 0 0 1
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000
+ 0.50000000000000977 0.28867513459259825 3.9682539682540865 74 1.0000000000000344 0.57735026918520505 3.4603174603175635 16 1.0000000000000344 0.57735026918520505 4.4761904761906086 16
+ 1
+ 17673
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diff --git a/WS2/LDA_SG15/2.2-wfn/RHOtot b/WS2/LDA_SG15/2.2-wfn/RHOtot
new file mode 100644
index 0000000..6e58c22
Binary files /dev/null and b/WS2/LDA_SG15/2.2-wfn/RHOtot differ
diff --git a/WS2/LDA_SG15/2.2-wfn/RHOtot.txt b/WS2/LDA_SG15/2.2-wfn/RHOtot.txt
new file mode 100644
index 0000000..89e7bf1
--- /dev/null
+++ b/WS2/LDA_SG15/2.2-wfn/RHOtot.txt
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diff --git a/WS2/LDA_SG15/2.2-wfn/VXC b/WS2/LDA_SG15/2.2-wfn/VXC
new file mode 100644
index 0000000..efe77e8
Binary files /dev/null and b/WS2/LDA_SG15/2.2-wfn/VXC differ
diff --git a/WS2/LDA_SG15/2.2-wfn/VXC.txt b/WS2/LDA_SG15/2.2-wfn/VXC.txt
new file mode 100644
index 0000000..95470c4
--- /dev/null
+++ b/WS2/LDA_SG15/2.2-wfn/VXC.txt
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+ 0.000000000000000e0 3.849001794241983e-1 0.000000000000000e0
+ 0.000000000000000e0 5.773502691940324e-1 0.000000000000000e0
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+ 0.000000000000000e0 9.622504486182308e-1 0.000000000000000e0
+ 1.666666666999902e-1 -9.622504488491712e-2 0.000000000000000e0
+ 1.666666666999902e-1 9.622504488491703e-2 0.000000000000000e0
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+ 1.666666666999902e-1 4.811252243091153e-1 0.000000000000000e0
+ 1.666666666999902e-1 6.735753140789495e-1 0.000000000000000e0
+ 1.666666666999902e-1 8.660254037333136e-1 0.000000000000000e0
+ 3.333333332999804e-1 -1.924500897120992e-1 0.000000000000000e0
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+ 3.333333332999804e-1 1.924500897120991e-1 0.000000000000000e0
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+ 4.999999999999707e-1 -2.886751345970163e-1 0.000000000000000e0
+ 4.999999999999707e-1 -9.622504482718220e-2 0.000000000000000e0
+ 4.999999999999707e-1 9.622504482718195e-2 0.000000000000000e0
+ 4.999999999999707e-1 2.886751345970161e-1 0.000000000000000e0
+ 4.999999999999707e-1 4.811252243668503e-1 0.000000000000000e0
+ 4.999999999999707e-1 6.735753140212144e-1 0.000000000000000e0
+ 6.666666666999609e-1 -3.849001794819334e-1 0.000000000000000e0
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+ 6.666666666999609e-1 1.924500897120991e-1 0.000000000000000e0
+ 6.666666666999609e-1 3.849001794819332e-1 0.000000000000000e0
+ 6.666666666999609e-1 5.773502691362973e-1 0.000000000000000e0
+ 8.333333332999512e-1 -4.811252243091156e-1 0.000000000000000e0
+ 8.333333332999512e-1 -2.886751345392814e-1 0.000000000000000e0
+ 8.333333332999512e-1 -9.622504488491730e-2 0.000000000000000e0
+ 8.333333332999512e-1 9.622504488491689e-2 0.000000000000000e0
+ 8.333333332999512e-1 2.886751346547510e-1 0.000000000000000e0
+ 8.333333332999512e-1 4.811252243091151e-1 0.000000000000000e0
+
+
+ none
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+ true
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+ 0
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+ 7.237279999999999e-1
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+ 9.274300000000002e-2
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+
+ 5.831100000000000e-2
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+
+
+ 6.762999999999991e-3
+ 6.762981414794922e-3
+
+
+ 1.882300000000001e-2
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+
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+ 6.890000000000008e-3
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+ 4.546000000000022e-3
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+ 0.000000000000000e0
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+ 0.000000000000000e0
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+
+ 3.098590000000001e-1
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+
+ 8.650000000000047e-4
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+
+ 4.126399999999986e-2
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+
+
+ 6.749999999999812e-4
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+
+
+ 4.279700000000000e-1
+ 2.272319793701172e-1
+
+
+ 1.435999999999993e-3
+ 1.435995101928711e-3
+
+
+ 4.090000000000016e-2
+ 1.965546607971191e-2
+
+
+ 4.990000000000272e-4
+ 4.992485046386719e-4
+
+
+ 5.477299999999985e-2
+ 2.839779853820801e-2
+
+
+ 4.042000000000002e-2
+ 2.469325065612793e-2
+
+
+ 1.807400000000003e-2
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+
+
+ 1.789999999999958e-3
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+
+
+ 0.000000000000000e0
+ 9.536743164062500e-7
+
+
+
+
diff --git a/WS2/LDA_SG15/2.2-wfn/pw2bgw.in b/WS2/LDA_SG15/2.2-wfn/pw2bgw.in
new file mode 100644
index 0000000..edd562d
--- /dev/null
+++ b/WS2/LDA_SG15/2.2-wfn/pw2bgw.in
@@ -0,0 +1,26 @@
+&input_pw2bgw
+ prefix = 'WS2'
+ real_or_complex = 2
+ !wfng_flag = .false.
+ !wfng_file = 'WFN'
+ !wfng_kgrid = .false.
+ !wfng_nk1 = 6
+ !wfng_nk2 = 6
+ !wfng_nk3 = 1
+ !wfng_dk1 = 0.0
+ !wfng_dk2 = 0.0
+ !wfng_dk3 = 0.0
+ !rhototg_flag = .true.
+ !rhototg_file = 'RHOtot'
+ rhog_flag = .true.
+ rhog_file = 'RHO'
+ vxcg_flag = .true.
+ vxcg_file = 'VXC'
+ vxc_flag = .true.
+ vxc_file = 'vxc.dat'
+ vxc_integral = 'r'
+ vxc_diag_nmin = 1
+ vxc_diag_nmax = 20
+ vxc_offdiag_nmin = 1
+ vxc_offdiag_nmax = 20
+/
diff --git a/WS2/LDA_SG15/2.2-wfn/scf.in b/WS2/LDA_SG15/2.2-wfn/scf.in
new file mode 100644
index 0000000..6593e1e
--- /dev/null
+++ b/WS2/LDA_SG15/2.2-wfn/scf.in
@@ -0,0 +1,42 @@
+&control
+ prefix = 'WS2'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ calculation = 'scf'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W.upf'
+ S 78.96 'S.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+K_POINTS automatic
+6 6 1 0 0 0
diff --git a/WS2/LDA_SG15/2.2-wfn/scf.out b/WS2/LDA_SG15/2.2-wfn/scf.out
new file mode 100644
index 0000000..005b797
--- /dev/null
+++ b/WS2/LDA_SG15/2.2-wfn/scf.out
@@ -0,0 +1,956 @@
+
+ Program PWSCF v.7.1 starts on 9Jun2023 at 21: 0:28
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 224 processor cores
+ Number of MPI processes: 112
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 496877 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from scf.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 7
+ R & G space division: proc/nbgrp/npool/nimage = 16
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 12 12 4 1094 1094 226
+ Max 13 13 6 1119 1119 238
+ Sum 199 199 73 17673 17673 3753
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 13
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ scf convergence threshold = 1.0E-06
+ mixing beta = 0.3000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/W.upf
+ MD5 check sum: 8a49e2019fff0b057ab5fe5c9a0ca531
+ Pseudo is Norm-conserving + core correction, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1380 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/S.upf
+ MD5 check sum: cb156da9049275a86b4f507c9016d0ed
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1132 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ atomic species valence mass pseudopotential
+ W 14.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.7698004 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0555556
+ k( 24) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0555556
+ k( 25) = ( -0.3333333 -0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0555556
+ k( 30) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0555556
+ k( 31) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0555556
+ k( 36) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.03 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.19 MB
+
+ Dynamical RAM for str. fact: 0.03 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.14 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.12 MB
+
+ Dynamical RAM for rhoin: 0.04 MB
+
+ Dynamical RAM for rho*nmix: 0.27 MB
+
+ Dynamical RAM for G-vectors: 0.07 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.12 MB
+
+ Dynamical RAM for : 0.01 MB
+
+ Dynamical RAM for psi: 0.11 MB
+
+ Dynamical RAM for hpsi: 0.11 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.08 MB
+
+ Estimated static dynamical RAM per process > 4.20 MB
+
+ Estimated max dynamical RAM per process > 4.83 MB
+
+ Estimated total dynamical RAM > 514.76 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ Initial potential from superposition of free atoms
+
+ starting charge 25.9995, renormalised to 26.0000
+
+ negative rho (up, down): 2.985E-02 0.000E+00
+ Starting wfcs are 18 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.4 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 50 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496052 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 2.1
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 51 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496031 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.81E-04, avg # of iterations = 1.7
+
+ negative rho (up, down): 2.048E-02 0.000E+00
+
+ total cpu time spent up to now is 0.5 secs
+
+ total energy = -195.54353101 Ry
+ estimated scf accuracy < 0.15493484 Ry
+
+ iteration # 2 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496025 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.96E-04, avg # of iterations = 2.5
+
+ negative rho (up, down): 1.418E-02 0.000E+00
+
+ total cpu time spent up to now is 0.6 secs
+
+ total energy = -195.54771427 Ry
+ estimated scf accuracy < 0.04424863 Ry
+
+ iteration # 3 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496022 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.70E-04, avg # of iterations = 2.3
+
+ negative rho (up, down): 7.011E-03 0.000E+00
+
+ total cpu time spent up to now is 0.7 secs
+
+ total energy = -195.54929417 Ry
+ estimated scf accuracy < 0.01135967 Ry
+
+ iteration # 4 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 52 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496018 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.37E-05, avg # of iterations = 2.1
+
+ negative rho (up, down): 6.811E-04 0.000E+00
+
+ total cpu time spent up to now is 0.8 secs
+
+ total energy = -195.54905104 Ry
+ estimated scf accuracy < 0.00252859 Ry
+
+ iteration # 5 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496013 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.73E-06, avg # of iterations = 3.6
+
+ negative rho (up, down): 2.504E-04 0.000E+00
+
+ total cpu time spent up to now is 0.9 secs
+
+ total energy = -195.54865059 Ry
+ estimated scf accuracy < 0.00324674 Ry
+
+ iteration # 6 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496010 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.73E-06, avg # of iterations = 3.0
+
+ negative rho (up, down): 9.685E-05 0.000E+00
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -195.54962516 Ry
+ estimated scf accuracy < 0.00117047 Ry
+
+ iteration # 7 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496006 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.50E-06, avg # of iterations = 1.0
+
+ negative rho (up, down): 1.719E-05 0.000E+00
+
+ total cpu time spent up to now is 1.0 secs
+
+ total energy = -195.54945453 Ry
+ estimated scf accuracy < 0.00067475 Ry
+
+ iteration # 8 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496006 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.60E-06, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 1.1 secs
+
+ total energy = -195.54957620 Ry
+ estimated scf accuracy < 0.00001096 Ry
+
+ iteration # 9 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496004 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.22E-08, avg # of iterations = 3.4
+
+ total cpu time spent up to now is 1.2 secs
+
+ total energy = -195.54958053 Ry
+ estimated scf accuracy < 0.00000701 Ry
+
+ iteration # 10 ecut= 20.00 Ry beta= 0.30
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 53 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 496001 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.69E-08, avg # of iterations = 2.4
+
+ total cpu time spent up to now is 1.3 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -74.4608 -40.5757 -40.3687 -40.3687 -16.3360 -14.8297 -8.1067 -4.5528
+ -4.5528 -4.0883 -3.2820 -3.2820 -2.1095
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2518 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000-0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3781 -40.6361 -40.6050 -40.5016 -13.8136 -13.7394 -7.6280 -7.0802
+ -6.3325 -5.6103 -5.1259 -4.2604 -1.8601
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2519 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.4000 -40.7288 -40.5102 -40.4558 -14.1384 -13.9506 -8.2518 -7.0555
+ -6.2357 -5.1449 -4.0455 -2.9272 -2.7859
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6833 -40.5094 -40.5000 -14.1529 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3781 -40.6361 -40.6050 -40.5016 -13.8136 -13.7394 -7.6280 -7.0802
+ -6.3325 -5.6103 -5.1259 -4.2604 -1.8601
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3573 -40.6405 -40.5261 -40.4338 -14.8057 -14.2037 -7.5292 -6.3810
+ -6.1927 -4.7958 -3.8153 -3.2475 -3.0935
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3582 -40.6834 -40.5094 -40.5000 -14.1528 -13.9262 -7.7111 -7.0894
+ -5.9969 -5.3406 -4.5381 -3.8580 -2.4212
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3569 -40.5799 -40.5345 -40.4393 -15.0913 -14.3181 -7.1107 -6.2043
+ -5.7832 -5.2693 -3.9886 -3.1895 -2.7043
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3668 -40.5586 -40.4610 -40.3894 -15.8644 -14.6231 -7.5971 -5.4985
+ -5.0260 -4.0849 -3.9056 -3.2271 -2.3277
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ highest occupied level (ev): -1.8601
+
+! total energy = -195.54958104 Ry
+ estimated scf accuracy < 0.00000033 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = -1544.35727692 Ry
+ hartree contribution = 770.52468120 Ry
+ xc contribution = -45.49691238 Ry
+ ewald contribution = 623.77992705 Ry
+
+ convergence has been achieved in 10 iterations
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.26s CPU 0.22s WALL ( 1 calls)
+ electrons : 1.48s CPU 0.88s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.05s CPU 0.03s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls)
+ wfcinit:wfcr : 0.04s CPU 0.03s WALL ( 6 calls)
+ potinit : 0.03s CPU 0.02s WALL ( 1 calls)
+ hinit0 : 0.18s CPU 0.16s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 1.27s CPU 0.74s WALL ( 11 calls)
+ sum_band : 0.15s CPU 0.09s WALL ( 11 calls)
+ v_of_rho : 0.03s CPU 0.01s WALL ( 11 calls)
+ v_h : 0.01s CPU 0.00s WALL ( 11 calls)
+ v_xc : 0.02s CPU 0.01s WALL ( 11 calls)
+ mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.03s CPU 0.02s WALL ( 138 calls)
+ init_us_2:cp : 0.03s CPU 0.02s WALL ( 138 calls)
+ cegterg : 1.05s CPU 0.62s WALL ( 66 calls)
+
+ Called by sum_band:
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
+ sum_band:loo : 0.14s CPU 0.08s WALL ( 11 calls)
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 66 calls)
+ sum_band:ini : 0.01s CPU 0.01s WALL ( 66 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.12s CPU 0.07s WALL ( 239 calls)
+ cegterg:over : 0.06s CPU 0.03s WALL ( 179 calls)
+ cegterg:upda : 0.02s CPU 0.01s WALL ( 179 calls)
+ cegterg:last : 0.01s CPU 0.01s WALL ( 66 calls)
+ h_psi : 0.86s CPU 0.51s WALL ( 251 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 179 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.10s CPU 0.06s WALL ( 251 calls)
+ vloc_psi : 0.69s CPU 0.41s WALL ( 251 calls)
+ add_vuspsi : 0.07s CPU 0.04s WALL ( 251 calls)
+
+ General routines
+ calbec : 0.10s CPU 0.06s WALL ( 251 calls)
+ fft : 0.17s CPU 0.15s WALL ( 34 calls)
+ ffts : 0.00s CPU 0.00s WALL ( 11 calls)
+ fftw : 0.78s CPU 0.46s WALL ( 5436 calls)
+
+ Parallel routines
+
+ PWSCF : 1.88s CPU 1.36s WALL
+
+
+ This run was terminated on: 21: 0:30 9Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA_SG15/2.2-wfn/wfn.in b/WS2/LDA_SG15/2.2-wfn/wfn.in
new file mode 100644
index 0000000..914a62e
--- /dev/null
+++ b/WS2/LDA_SG15/2.2-wfn/wfn.in
@@ -0,0 +1,80 @@
+&control
+ prefix = 'WS2'
+ !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+ pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+ calculation = 'bands'
+ verbosity = 'high'
+/
+&system
+ ecutwfc = 20.0
+! A = 3.290
+ ibrav = 0
+ nat = 3
+ ntyp = 2
+! lspinorb = .true.
+! noncolin = .true.
+ nosym = .true.
+ noinv = .true.
+ nbnd = 20
+ input_dft='XC-001L-012L'
+/
+&electrons
+ electron_maxstep = 100
+ conv_thr = 1e-06
+ mixing_mode = 'plain'
+ mixing_beta = 0.3
+ mixing_ndim = 8
+ diagonalization = 'david'
+ diago_david_ndim = 4
+ diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000 0.00
+1.575000000000 2.7279800219 0.00
+0.000000000000 0.000000000000 25.0
+ATOMIC_SPECIES
+ W 183.84 'W.upf'
+ S 78.96 'S.upf'
+ATOMIC_POSITIONS crystal
+ W 0.33333333333333 0.33333333333333 0.5000000000
+ S 0.66666666666667 0.66666666666667 0.4360000000
+ S 0.66666666666667 0.66666666666667 0.5640000000
+
+K_POINTS crystal
+36
+0.0000000000 0.0000000000 0.0000000000 1.0
+0.0000000000 0.1666666667 0.0000000000 1.0
+0.0000000000 0.3333333333 0.0000000000 1.0
+0.0000000000 0.5000000000 0.0000000000 1.0
+0.0000000000 0.6666666667 0.0000000000 1.0
+0.0000000000 0.8333333333 0.0000000000 1.0
+0.1666666667 0.0000000000 0.0000000000 1.0
+0.1666666667 0.1666666667 0.0000000000 1.0
+0.1666666667 0.3333333333 0.0000000000 1.0
+0.1666666667 0.5000000000 0.0000000000 1.0
+0.1666666667 0.6666666667 0.0000000000 1.0
+0.1666666667 0.8333333333 0.0000000000 1.0
+0.3333333333 0.0000000000 0.0000000000 1.0
+0.3333333333 0.1666666667 0.0000000000 1.0
+0.3333333333 0.3333333333 0.0000000000 1.0
+0.3333333333 0.5000000000 0.0000000000 1.0
+0.3333333333 0.6666666667 0.0000000000 1.0
+0.3333333333 0.8333333333 0.0000000000 1.0
+0.5000000000 0.0000000000 0.0000000000 1.0
+0.5000000000 0.1666666667 0.0000000000 1.0
+0.5000000000 0.3333333333 0.0000000000 1.0
+0.5000000000 0.5000000000 0.0000000000 1.0
+0.5000000000 0.6666666667 0.0000000000 1.0
+0.5000000000 0.8333333333 0.0000000000 1.0
+0.6666666667 0.0000000000 0.0000000000 1.0
+0.6666666667 0.1666666667 0.0000000000 1.0
+0.6666666667 0.3333333333 0.0000000000 1.0
+0.6666666667 0.5000000000 0.0000000000 1.0
+0.6666666667 0.6666666667 0.0000000000 1.0
+0.6666666667 0.8333333333 0.0000000000 1.0
+0.8333333333 0.0000000000 0.0000000000 1.0
+0.8333333333 0.1666666667 0.0000000000 1.0
+0.8333333333 0.3333333333 0.0000000000 1.0
+0.8333333333 0.5000000000 0.0000000000 1.0
+0.8333333333 0.6666666667 0.0000000000 1.0
+0.8333333333 0.8333333333 0.0000000000 1.0
diff --git a/WS2/LDA_SG15/2.2-wfn/wfn.out b/WS2/LDA_SG15/2.2-wfn/wfn.out
new file mode 100644
index 0000000..8d3b0e2
--- /dev/null
+++ b/WS2/LDA_SG15/2.2-wfn/wfn.out
@@ -0,0 +1,618 @@
+
+ Program PWSCF v.7.1 starts on 9Jun2023 at 21:46:43
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 144 processor cores
+ Number of MPI processes: 72
+ Threads/MPI process: 2
+
+ MPI processes distributed on 1 nodes
+ 497842 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from wfn.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ Atomic positions and unit cell read from directory:
+ ./WS2.save/
+ Atomic positions from file used, from input discarded
+
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ K-points division: npool = 36
+ R & G space division: proc/nbgrp/npool/nimage = 2
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 99 99 36 8831 8831 2002
+ Max 100 100 37 8842 8842 2017
+ Sum 199 199 73 17673 17673 4019
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 5.9526 a.u.
+ unit-cell volume = 1449.7341 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 20
+ kinetic-energy cutoff = 20.0000 Ry
+ charge density cutoff = 80.0000 Ry
+ Exchange-correlation= XC-001L-012L
+ ( 1 12 0 0 0 0 0)
+
+ celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 7.936508 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 0.000000 0.126000 )
+
+
+ PseudoPot. # 1 for W read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/W.upf
+ MD5 check sum: 8a49e2019fff0b057ab5fe5c9a0ca531
+ Pseudo is Norm-conserving + core correction, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1380 points, 8 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ l(7) = 3
+ l(8) = 3
+
+ PseudoPot. # 2 for S read from file:
+ /global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/S.upf
+ MD5 check sum: cb156da9049275a86b4f507c9016d0ed
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 1132 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ atomic species valence mass pseudopotential
+ W 14.00 183.84000 W ( 1.00)
+ S 6.00 78.96000 S ( 1.00)
+
+ No symmetry found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 )
+ 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 )
+ 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 )
+ 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 )
+ 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 )
+
+ number of k points= 36
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 0.9622504 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 0.6735753 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 0.8660254 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0555556
+ k( 19) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0555556
+ k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
+ k( 21) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556
+ k( 22) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0555556
+ k( 23) = ( 0.5000000 0.4811252 0.0000000), wk = 0.0555556
+ k( 24) = ( 0.5000000 0.6735753 0.0000000), wk = 0.0555556
+ k( 25) = ( 0.6666667 -0.3849002 0.0000000), wk = 0.0555556
+ k( 26) = ( 0.6666667 -0.1924501 0.0000000), wk = 0.0555556
+ k( 27) = ( 0.6666667 -0.0000000 0.0000000), wk = 0.0555556
+ k( 28) = ( 0.6666667 0.1924501 0.0000000), wk = 0.0555556
+ k( 29) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0555556
+ k( 30) = ( 0.6666667 0.5773503 0.0000000), wk = 0.0555556
+ k( 31) = ( 0.8333333 -0.4811252 0.0000000), wk = 0.0555556
+ k( 32) = ( 0.8333333 -0.2886751 0.0000000), wk = 0.0555556
+ k( 33) = ( 0.8333333 -0.0962250 0.0000000), wk = 0.0555556
+ k( 34) = ( 0.8333333 0.0962250 0.0000000), wk = 0.0555556
+ k( 35) = ( 0.8333333 0.2886751 0.0000000), wk = 0.0555556
+ k( 36) = ( 0.8333333 0.4811252 0.0000000), wk = 0.0555556
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0555556
+ k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
+ k( 6) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0555556
+ k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0555556
+ k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 10) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0555556
+ k( 11) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0555556
+ k( 12) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0555556
+ k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 16) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0555556
+ k( 17) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0555556
+ k( 18) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0555556
+ k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0555556
+ k( 20) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0555556
+ k( 21) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0555556
+ k( 22) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0555556
+ k( 23) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0555556
+ k( 24) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0555556
+ k( 25) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
+ k( 26) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0555556
+ k( 27) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0555556
+ k( 28) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0555556
+ k( 29) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0555556
+ k( 30) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0555556
+ k( 31) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0555556
+ k( 32) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0555556
+ k( 33) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0555556
+ k( 34) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0555556
+ k( 35) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0555556
+ k( 36) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0555556
+
+ Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135)
+
+ Dynamical RAM for wfc: 0.33 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.33 MB
+
+ Dynamical RAM for str. fact: 0.27 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 1.14 MB
+
+ Dynamical RAM for qrad: 3.45 MB
+
+ Dynamical RAM for rho,v,vnew: 0.91 MB
+
+ Dynamical RAM for G-vectors: 0.57 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.29 MB
+
+ Dynamical RAM for : 0.02 MB
+
+ Dynamical RAM for psi: 1.34 MB
+
+ Dynamical RAM for hpsi: 1.34 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.68 MB
+
+ Estimated static dynamical RAM per process > 7.92 MB
+
+ Estimated max dynamical RAM per process > 10.91 MB
+
+ Estimated total dynamical RAM > 785.22 MB
+
+ WARNING: libxc functional with ID 12 depends
+ on external parameters: check the user_guide of
+ QE if you need to modify them or to check their
+ default values.
+
+ The potential is recalculated from file :
+ ./WS2.save/charge-density
+
+ Starting wfcs are 18 randomized atomic wfcs + 2 random wfcs
+
+ Band Structure Calculation
+ Davidson diagonalization with overlap
+
+ Computing kpt #: 1 of 1 on this pool
+ total cpu time spent up to now is 0.6 secs
+
+ ethr = 3.85E-09, avg # of iterations = 18.8
+
+ total cpu time spent up to now is 0.6 secs
+
+ End of band structure calculation
+
+ k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev):
+
+ -74.4549 -40.5699 -40.3632 -40.3632 -16.3362 -14.8306 -8.1058 -4.5505
+ -4.5505 -4.0892 -3.2805 -3.2805 -2.1076 1.1227 1.1227 1.1925
+ 1.1925 3.4606 3.7059 3.9648
+
+ k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.0000 0.5774 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.0000 0.7698 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.0000 0.9623 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.1667 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.1667 0.8660 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3722 -40.6306 -40.5995 -40.4958 -13.8144 -13.7397 -7.6271 -7.0798
+ -6.3320 -5.6103 -5.1264 -4.2608 -1.8571 0.2377 1.3307 2.1553
+ 3.7662 4.9772 5.4298 7.5004
+
+ k = 0.3333 0.7698 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev):
+
+ -74.3941 -40.7234 -40.5044 -40.4503 -14.1390 -13.9511 -8.2513 -7.0556
+ -6.2349 -5.1436 -4.0462 -2.9276 -2.7841 1.1281 1.4730 2.1705
+ 2.8637 3.7065 5.8393 6.0438
+
+ k = 0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667-0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.6667-0.1925 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667-0.0000 0.0000 ( 2196 PWs) bands (ev):
+
+ -74.3722 -40.6306 -40.5995 -40.4958 -13.8144 -13.7397 -7.6271 -7.0798
+ -6.3320 -5.6103 -5.1264 -4.2608 -1.8571 0.2377 1.3307 2.1553
+ 3.7662 4.9772 5.4298 7.5004
+
+ k = 0.6667 0.1925 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.6667 0.3849 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3514 -40.6350 -40.5203 -40.4283 -14.8062 -14.2044 -7.5282 -6.3808
+ -6.1924 -4.7945 -3.8161 -3.2470 -3.0911 0.6789 0.7849 1.8110
+ 2.6390 5.1093 5.5128 5.6746
+
+ k = 0.6667 0.5774 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333-0.4811 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ k = 0.8333-0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333-0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.8333 0.0962 0.0000 ( 2187 PWs) bands (ev):
+
+ -74.3523 -40.6779 -40.5036 -40.4945 -14.1534 -13.9267 -7.7105 -7.0888
+ -5.9965 -5.3402 -4.5379 -3.8586 -2.4189 0.7117 1.5984 1.7658
+ 3.0064 4.7198 6.4937 6.7166
+
+ k = 0.8333 0.2887 0.0000 ( 2186 PWs) bands (ev):
+
+ -74.3510 -40.5744 -40.5287 -40.4338 -15.0917 -14.3189 -7.1097 -6.2036
+ -5.7827 -5.2684 -3.9877 -3.1904 -2.7019 0.0799 0.9957 1.1701
+ 2.7065 5.1720 5.2689 5.7549
+
+ k = 0.8333 0.4811 0.0000 ( 2193 PWs) bands (ev):
+
+ -74.3609 -40.5528 -40.4555 -40.3839 -15.8647 -14.6239 -7.5963 -5.4968
+ -5.0256 -4.0830 -3.9041 -3.2278 -2.3256 0.4309 0.8900 1.0213
+ 1.8271 4.1533 4.2542 4.6584
+
+ Writing all to output data dir ./WS2.save/
+
+ init_run : 0.09s CPU 0.07s WALL ( 1 calls)
+ electrons : 0.50s CPU 0.30s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls)
+ wfcinit:wfcr : 0.04s CPU 0.02s WALL ( 1 calls)
+ potinit : 0.03s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.06s CPU 0.05s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 0.50s CPU 0.30s WALL ( 1 calls)
+ v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
+ v_h : 0.00s CPU 0.00s WALL ( 1 calls)
+ v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls)
+ init_us_2:cp : 0.00s CPU 0.00s WALL ( 1 calls)
+ cegterg : 0.43s CPU 0.23s WALL ( 1 calls)
+
+ Called by sum_band:
+
+ Called by *egterg:
+ cdiaghg : 0.04s CPU 0.03s WALL ( 21 calls)
+ cegterg:over : 0.05s CPU 0.03s WALL ( 20 calls)
+ cegterg:upda : 0.04s CPU 0.02s WALL ( 20 calls)
+ cegterg:last : 0.02s CPU 0.01s WALL ( 3 calls)
+ h_psi : 0.31s CPU 0.16s WALL ( 22 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.06s CPU 0.03s WALL ( 22 calls)
+ vloc_psi : 0.21s CPU 0.11s WALL ( 22 calls)
+ add_vuspsi : 0.05s CPU 0.03s WALL ( 22 calls)
+
+ General routines
+ calbec : 0.06s CPU 0.03s WALL ( 22 calls)
+ fft : 0.01s CPU 0.00s WALL ( 4 calls)
+ fftw : 0.20s CPU 0.10s WALL ( 418 calls)
+ davcio : 0.00s CPU 0.00s WALL ( 2 calls)
+
+ Parallel routines
+
+ PWSCF : 0.73s CPU 0.59s WALL
+
+
+ This run was terminated on: 21:46:44 9Jun2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
+Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diff --git a/WS2/LDA_SG15/3.0-computeVxc/Vxc.cube b/WS2/LDA_SG15/3.0-computeVxc/Vxc.cube
new file mode 120000
index 0000000..6599d59
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/Vxc.cube
@@ -0,0 +1 @@
+../1.1-pp/Vxc.cube
\ No newline at end of file
diff --git a/WS2/LDA_SG15/3.0-computeVxc/comp.py b/WS2/LDA_SG15/3.0-computeVxc/comp.py
new file mode 100644
index 0000000..9e69150
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/comp.py
@@ -0,0 +1,7 @@
+import numpy as np
+
+ref = np.loadtxt('./vxc.1.ref')
+vxc = np.loadtxt('./vxc.1.dat')
+nbnd = len(ref)
+for ibnd in range(nbnd):
+ print(ref[ibnd]/vxc[ibnd])
diff --git a/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat.out b/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat.out
new file mode 100644
index 0000000..998ad18
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat.out
@@ -0,0 +1,100 @@
+
+FFTBOX time 0.0002422332763671875
+
+IFFT time 0.001043081283569336
+
+FFTBOX time 0.00024247169494628906
+
+IFFT time 0.0007991790771484375
+
+FFTBOX time 0.0001239776611328125
+
+IFFT time 0.0007927417755126953
+
+FFTBOX time 0.0001251697540283203
+
+IFFT time 0.0007755756378173828
+
+FFTBOX time 0.00011873245239257812
+
+IFFT time 0.000766754150390625
+
+FFTBOX time 0.00011372566223144531
+
+IFFT time 0.0007829666137695312
+
+FFTBOX time 0.00011277198791503906
+
+IFFT time 0.0007634162902832031
+
+FFTBOX time 0.00011372566223144531
+
+IFFT time 0.0007770061492919922
+
+FFTBOX time 0.00011754035949707031
+
+IFFT time 0.0007696151733398438
+
+FFTBOX time 0.00012302398681640625
+
+IFFT time 0.0007748603820800781
+
+FFTBOX time 0.0001125335693359375
+
+IFFT time 0.0007612705230712891
+
+FFTBOX time 0.00012063980102539062
+
+IFFT time 0.0007698535919189453
+
+FFTBOX time 0.00011563301086425781
+
+IFFT time 0.0007801055908203125
+
+FFTBOX time 0.00011348724365234375
+
+IFFT time 0.0007648468017578125
+
+FFTBOX time 0.00011181831359863281
+
+IFFT time 0.0007696151733398438
+
+FFTBOX time 0.00011372566223144531
+
+IFFT time 0.0007655620574951172
+
+FFTBOX time 0.00011205673217773438
+
+IFFT time 0.0007948875427246094
+
+FFTBOX time 0.00011348724365234375
+
+IFFT time 0.0008046627044677734
+
+FFTBOX time 0.00013375282287597656
+
+IFFT time 0.0007851123809814453
+
+FFTBOX time 0.00011396408081054688
+
+IFFT time 0.0007848739624023438
+<1|Vxc|1> = -23.408289418928074
+<2|Vxc|2> = -20.551303727466852
+<3|Vxc|3> = -20.74451641060601
+<4|Vxc|4> = -20.744520168345392
+<5|Vxc|5> = -11.231430191091953
+<6|Vxc|6> = -11.47088093604887
+<7|Vxc|7> = -10.587894577391125
+<8|Vxc|8> = -12.658182742474944
+<9|Vxc|9> = -12.65818849253627
+<10|Vxc|10> = -10.224269979996306
+<11|Vxc|11> = -12.93531723959753
+<12|Vxc|12> = -12.93531822707622
+<13|Vxc|13> = -12.061655151751149
+<14|Vxc|14> = -12.77055396329973
+<15|Vxc|15> = -12.770548358925417
+<16|Vxc|16> = -12.675188969491403
+<17|Vxc|17> = -12.675185007234502
+<18|Vxc|18> = -4.768270546058643
+<19|Vxc|19> = -1.711797524942223
+<20|Vxc|20> = -3.5993083554896286
diff --git a/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat.py b/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat.py
new file mode 100644
index 0000000..bac0f8b
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat.py
@@ -0,0 +1,37 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from fft_mod import put_FFTbox2, ifft_g2r
+
+def main():
+ ik = 1
+ ibnd_lst = list(range(1,21))
+ unkg_lst = np.load(f'./npy.save/Unkg_k{ik}.npy')
+ gvec = np.load(f'./npy.save/Gvecs_k{ik}.npy')
+ vxc = Cube("./Vxc.cube")
+ n1, n2, n3 = vxc.data.shape
+ vxc_data = vxc.data
+ Nt = n1*n2*n3
+ vxc_diag = np.zeros(len(ibnd_lst))
+
+ for ibnd in ibnd_lst:
+ unkg = unkg_lst[ibnd-1,:]
+ unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
+ unkr = ifft_g2r(unkg_FFTbox)
+ unkr = unkr[0,:,:,:]
+ #unkr *= np.sqrt(Nt)
+ temp_grid = np.conjugate(unkr)*vxc_data*unkr
+ vxc_el = np.sum(temp_grid)
+ vxc_diag[ibnd-1] = vxc_el
+ #const = 10.8464158868
+ const = 1.0
+ for ibnd in ibnd_lst:
+ print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
+
+ np.savetxt(f'vxc_pp.{ik}.dat',vxc_diag)
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat_G.py b/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat_G.py
new file mode 100644
index 0000000..413f5f5
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/compute_vxcdat_G.py
@@ -0,0 +1,49 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from fft_mod import put_FFTbox2, ifft_g2r
+
+def main():
+ ik = 1
+ ibnd_lst = list(range(1,21))
+ unkg_lst = np.load(f'./npy.save/Unkg_k{ik}.npy')
+ gvec = np.load(f'./npy.save/Gvecs_k{ik}.npy')
+ vxc = Cube("./Vxc.cube")
+ vxc_data = vxc.data
+ #gvec_vxc = np.loadtxt('./vxc_gvec.txt',dtype=np.int32)
+ #vxc_pw2bgw = np.load('./vxc_pw2bgw.npy')
+ #n1, n2, n3 = vxc.data.shape
+ n1, n2, n3 = [18, 18, 135]
+ vxcr = np.zeros((1,n1,n2,n3),dtype=np.complex128)
+ vxcr[0,:,:,:] = vxc_data
+ Nt = n1*n2*n3
+ #vxc_FFTbox = put_FFTbox2(vxc_pw2bgw, gvec_vxc, [n1,n2,n3], noncolin=False)
+ #vxcr = ifft_g2r(vxc_FFTbox)
+ vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128)
+
+ for ibnd in ibnd_lst:
+ unkg = unkg_lst[ibnd-1,:]
+ unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
+ unkr = ifft_g2r(unkg_FFTbox)
+ #unkg_FFTbox = unkr
+ #unkr = unkr[0,:,:,:]
+ #unkr *= np.sqrt(Nt)
+ temp_grid = np.conjugate(unkr)*vxcr*unkr
+ #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox
+ print(temp_grid.shape)
+ vxc_el = np.sum(temp_grid)
+ vxc_diag[ibnd-1] = vxc_el
+ const = 1
+ const = 10.8464158868
+ #const = 39758.758151405
+ #const = 2845.5096357348
+ for ibnd in ibnd_lst:
+ print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
+
+ np.savetxt(f'vxc.{ik}.dat',const*vxc_diag)
+
+ return
+
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA_SG15/3.0-computeVxc/fft_mod.py b/WS2/LDA_SG15/3.0-computeVxc/fft_mod.py
new file mode 100644
index 0000000..7e02776
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/fft_mod.py
@@ -0,0 +1,151 @@
+import os
+import time
+import numpy as np
+from numpy.fft import fftn, ifftn, ifftshift
+
+def ifft_g2r(unkg_FFTbox):
+ """ ifft from G space to R space
+
+ ---Input---
+ unkg_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkg in FFTbox
+
+ --Output--
+ unkr_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkr in FFTbox
+ """
+ # FFTgrid
+ nspin, n1, n2, n3 = unkg_FFTbox.shape
+ Nt = n1*n2*n3
+ unkr_FFTbox = np.zeros_like(unkg_FFTbox)
+ start = time.time()
+ for ispin in range(nspin):
+ unkr_FFTbox[ispin,:,:,:] = ifftn(unkg_FFTbox[ispin,:,:,:])
+ end = time.time()
+ print(f'\nIFFT time', end-start)
+
+ return unkr_FFTbox
+
+def put_FFTbox2(unkg, gvecs, FFTgrid, noncolin, savedir='./', savefn=False):
+ """put unkg(igvec) in a FFTbox of (ispin, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ unkg : cdouble(:)
+ unkg for ik and ibnd
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ savedir : path for save directories
+
+ ---Output---
+ unkg_FFTbox : cdouble(nspin,N1,N2,N3)
+ unkg in FFTbox
+ for colinear case, nspin = 1
+ for non-colinear case, nspin = 2
+
+ """
+ #fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if False:
+# if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ if noncolin:
+ nspin = 2
+ else:
+ nspin = 1
+
+ N1, N2, N3 = FFTgrid
+ ngvec = len(gvecs)
+
+ unkg_FFTbox = np.zeros((nspin, N1, N2, N3),dtype=np.cdouble)
+ h_max, k_max, l_max = N1//2, N2//2, N3//2
+ gvecs_shifted = gvecs + np.array([h_max,k_max,l_max])
+ # mapping from (h,k,l) to flatten array index in C-ordering
+ hkl2flat = ( N3 * (N2 * gvecs_shifted[:, 0] + gvecs_shifted[:, 1]) \
+ + gvecs_shifted[:, 2])
+
+ start = time.time()
+ for ispin in range(nspin):
+ # First half of unkg for spin-up
+ # Second half of unkg for spin-dw
+ igstart = ispin*ngvec
+ igend = (ispin + 1)*ngvec
+ unkg_FFTbox[ispin,:,:,:].flat[hkl2flat] = unkg[igstart:igend]
+ # For numpy.fft unkg(h=0,k=0,l=0) should be the first one
+ unkg_FFTbox[ispin,:,:,:] = ifftshift(unkg_FFTbox[ispin,:,:,:])
+
+ end = time.time()
+
+ #Save it for later calculation
+ #np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+def put_FFTbox(ik, FFTgrid, savedir='./'):
+ """put unkg(ibnd,igvec) in a FFTbox of (ibnd, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ ik : int
+ k-point index. starting from 1
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ savedir : path for save directories
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ ---Output---
+ unkg_FFTbox : cdouble(nbnd,N1,N2,N3)
+ unkg in FFTbox
+
+ """
+ fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ gvecs = np.load(savedir+f'./Gvecs_k{ik}.npy')
+ unkg = np.load(savedir+f'./Unkg_k{ik}.npy')
+ N1, N2, N3 = FFTgrid
+ nbnd = len(unkg)
+
+ unkg_FFTbox = np.zeros((nbnd, N1, N2, N3),dtype=np.cdouble)
+
+ start = time.time()
+ for igvec, gvec in enumerate(gvecs):
+ h, k, l = gvec
+ if h < 0:
+ h +=N1
+ if k < 0:
+ k +=N2
+ if l < 0:
+ l +=N3
+ unkg_FFTbox[:,h,k,l] = unkg[:, igvec]
+ end = time.time()
+
+ # Save it for later calculation
+ np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+if __name__=='__main__':
+ ik = 1
+ FFTgrid = [495, 495, 83]
+ unkg_FFTbox1 = put_FFTbox(ik, FFTgrid, savedir='../../data/')
+ unkg_FFTbox2 = put_FFTbox2(ik, FFTgrid, savedir='../../data/')
+ print(np.allclose(unkg_FFTbox2,unkg_FFTbox1))
diff --git a/WS2/LDA_SG15/3.0-computeVxc/npy.save b/WS2/LDA_SG15/3.0-computeVxc/npy.save
new file mode 120000
index 0000000..7ee9266
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/npy.save
@@ -0,0 +1 @@
+../2.1-wfn/npy.save/
\ No newline at end of file
diff --git a/WS2/LDA_SG15/3.0-computeVxc/temp b/WS2/LDA_SG15/3.0-computeVxc/temp
new file mode 100644
index 0000000..0d147b9
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/temp
@@ -0,0 +1,20 @@
+ -2.1581589405414348
+ -1.8947552760241864
+ -1.912568780978786
+ -1.9125691274286565
+ -1.035496915138623
+ -1.0575734008142579
+ -0.976165277810941
+ -1.1670382986033063
+ -1.1670388287379967
+ -0.9426404156638656
+ -1.1925890888380657
+ -1.1925891798800006
+ -1.1120406296083563
+ -1.1773985154710314
+ -1.1773979987681527
+ -1.1686062107315105
+ -1.16860584542587
+ -0.43961715979022986
+ -0.15782149078622984
+ -0.33184310771910913
diff --git a/WS2/LDA_SG15/3.0-computeVxc/vxc.1.ref b/WS2/LDA_SG15/3.0-computeVxc/vxc.1.ref
new file mode 100644
index 0000000..be015c2
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/vxc.1.ref
@@ -0,0 +1,20 @@
+ -23.408289419
+ -21.875550686
+ -22.044196724
+ -22.044197259
+ -13.467105140
+ -13.673680565
+ -12.754996910
+ -15.113527049
+ -15.113531418
+ -12.293132446
+ -15.400043127
+ -15.400045389
+ -14.335359652
+ -15.104795084
+ -15.104791574
+ -14.958004863
+ -14.958001708
+ -5.660912385
+ -2.103386222
+ -4.317607597
diff --git a/WS2/LDA_SG15/3.0-computeVxc/vxc_gvec.txt b/WS2/LDA_SG15/3.0-computeVxc/vxc_gvec.txt
new file mode 120000
index 0000000..3181a6b
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-computeVxc/vxc_gvec.txt
@@ -0,0 +1 @@
+../2.1-wfn/vxc_gvec.txt
\ No newline at end of file
diff --git a/WS2/LDA_SG15/3.0-libxc/compute_vxcdat_G.py b/WS2/LDA_SG15/3.0-libxc/compute_vxcdat_G.py
new file mode 100644
index 0000000..aa7896c
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-libxc/compute_vxcdat_G.py
@@ -0,0 +1,97 @@
+import numpy as np
+import pylibxc
+from pymatgen.io.cube import Cube
+from fft_mod import put_FFTbox2, ifft_g2r
+
+def main():
+ ik = 1
+ ibnd_lst = list(range(1,21))
+ unkg_lst = np.load(f'../2.1-wfn/npy.save/Unkg_k{ik}.npy')
+ gvec = np.load(f'../2.1-wfn/npy.save/Gvecs_k{ik}.npy')
+ #vxcr_temp = np.load('./vxc_FFTbox.npy')
+ vxcr_temp = vxc_libxc()
+ n1, n2, n3 = vxcr_temp.shape
+ vxcr = np.zeros((1,n1,n2,n3),dtype=np.complex128)
+ vxcr[0,:,:,:] = vxcr_temp
+ Nt = n1*n2*n3
+ vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128)
+
+ for ibnd in ibnd_lst:
+ unkg = unkg_lst[ibnd-1,:]
+ unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False)
+ unkr = ifft_g2r(unkg_FFTbox)
+ #unkg_FFTbox = unkr
+ #unkr = unkr[0,:,:,:]
+ #unkr *= np.sqrt(Nt)
+ temp_grid = np.conjugate(unkr)*vxcr*unkr
+ #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox
+ print(temp_grid.shape)
+ vxc_el = np.sum(temp_grid)
+ vxc_diag[ibnd-1] = vxc_el
+ const = 1
+ #const = 10.8464158868
+ #const = 39758.758151405
+ #const = 2845.5096357348
+ #const = 3170.9975366561
+ #const = 292.3544117929
+ #const = 2775.8059027528
+ #const = 5.480218527
+ #const = 9612938.992198247
+ const = 2267412.514292088
+ const *= 0.5
+ for ibnd in ibnd_lst:
+ print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1])
+
+ np.savetxt(f'vxc.{ik}.dat',const*vxc_diag)
+
+ return
+
+# Load data
+
+def vxc_libxc():
+ n1, n2, n3 = [18, 18, 135]
+ #gvec_rho = np.loadtxt('../2.1-wfn/rho_gvec.txt',dtype=np.int32)
+ #rho_pw2bgw = np.load('../2.1-wfn/rho_pw2bgw.npy')
+ #rho_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False)
+ #rho = ifft_g2r(rho_FFTbox)
+ rho_pp = Cube("../1.1-pp/Rho.cube")
+ rho = rho_pp.data
+
+ # Create input
+ const = 0.5
+ #const = 214.82791025888773*18*18*135
+ #const = 18*18*135
+ inp = {}
+ rho_flatten = rho.flatten()
+ #print(rho - np.reshape(rho_flatten, (18,18, 135)))
+ inp["rho"] = const*rho_flatten
+
+ # Build functional
+ func_c = pylibxc.LibXCFunctional("LDA_C_PW", "unpolarized")
+ func_x = pylibxc.LibXCFunctional("LDA_X", "unpolarized")
+
+ # Compute exchange part
+ ret_x = func_x.compute(inp)
+ #print(ret_x['vrho'])
+ for k, v in ret_x.items():
+ print(k, v)
+ vrho_x = ret_x['vrho'][:,0]
+ zk_x = ret_x['zk'][:,0]
+
+ # Compute correlation part
+ ret_c = func_c.compute(inp)
+ #print(ret_c['vrho'])
+ for k, v in ret_c.items():
+ print(k, v)
+ vrho_c = ret_c['vrho'][:,0]
+ zk_c = ret_c['zk'][:,0]
+
+ vxc = zk_x + zk_c + inp["rho"]*vrho_x + inp["rho"]*vrho_c
+
+ vxc_FFTbox = np.reshape(vxc,(18,18,135))
+ np.save('vxc_FFTbox', vxc_FFTbox)
+ return vxc_FFTbox
+
+
+if __name__=="__main__":
+ main()
diff --git a/WS2/LDA_SG15/3.0-libxc/fft_mod.py b/WS2/LDA_SG15/3.0-libxc/fft_mod.py
new file mode 100644
index 0000000..7e02776
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-libxc/fft_mod.py
@@ -0,0 +1,151 @@
+import os
+import time
+import numpy as np
+from numpy.fft import fftn, ifftn, ifftshift
+
+def ifft_g2r(unkg_FFTbox):
+ """ ifft from G space to R space
+
+ ---Input---
+ unkg_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkg in FFTbox
+
+ --Output--
+ unkr_FFTbox : cdouble(ispin,N1,N2,N3)
+ unkr in FFTbox
+ """
+ # FFTgrid
+ nspin, n1, n2, n3 = unkg_FFTbox.shape
+ Nt = n1*n2*n3
+ unkr_FFTbox = np.zeros_like(unkg_FFTbox)
+ start = time.time()
+ for ispin in range(nspin):
+ unkr_FFTbox[ispin,:,:,:] = ifftn(unkg_FFTbox[ispin,:,:,:])
+ end = time.time()
+ print(f'\nIFFT time', end-start)
+
+ return unkr_FFTbox
+
+def put_FFTbox2(unkg, gvecs, FFTgrid, noncolin, savedir='./', savefn=False):
+ """put unkg(igvec) in a FFTbox of (ispin, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ unkg : cdouble(:)
+ unkg for ik and ibnd
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ savedir : path for save directories
+
+ ---Output---
+ unkg_FFTbox : cdouble(nspin,N1,N2,N3)
+ unkg in FFTbox
+ for colinear case, nspin = 1
+ for non-colinear case, nspin = 2
+
+ """
+ #fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if False:
+# if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ if noncolin:
+ nspin = 2
+ else:
+ nspin = 1
+
+ N1, N2, N3 = FFTgrid
+ ngvec = len(gvecs)
+
+ unkg_FFTbox = np.zeros((nspin, N1, N2, N3),dtype=np.cdouble)
+ h_max, k_max, l_max = N1//2, N2//2, N3//2
+ gvecs_shifted = gvecs + np.array([h_max,k_max,l_max])
+ # mapping from (h,k,l) to flatten array index in C-ordering
+ hkl2flat = ( N3 * (N2 * gvecs_shifted[:, 0] + gvecs_shifted[:, 1]) \
+ + gvecs_shifted[:, 2])
+
+ start = time.time()
+ for ispin in range(nspin):
+ # First half of unkg for spin-up
+ # Second half of unkg for spin-dw
+ igstart = ispin*ngvec
+ igend = (ispin + 1)*ngvec
+ unkg_FFTbox[ispin,:,:,:].flat[hkl2flat] = unkg[igstart:igend]
+ # For numpy.fft unkg(h=0,k=0,l=0) should be the first one
+ unkg_FFTbox[ispin,:,:,:] = ifftshift(unkg_FFTbox[ispin,:,:,:])
+
+ end = time.time()
+
+ #Save it for later calculation
+ #np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+def put_FFTbox(ik, FFTgrid, savedir='./'):
+ """put unkg(ibnd,igvec) in a FFTbox of (ibnd, ix, iy, iz)
+ and save it in a npy file.
+
+ ---Input---
+ ik : int
+ k-point index. starting from 1
+
+ FFTgrid : int(3)
+ 3D FFTgrid N1, N2, N3
+
+ savedir : path for save directories
+
+ noncolin : bool
+ True for non-colinear calc.
+
+ ---Output---
+ unkg_FFTbox : cdouble(nbnd,N1,N2,N3)
+ unkg in FFTbox
+
+ """
+ fn = savedir+f'./Unkg_FFTbox_k{ik}.npy'
+
+ if os.path.isfile(fn):
+ print('Found ', fn)
+ return np.load(fn)
+
+ else:
+ gvecs = np.load(savedir+f'./Gvecs_k{ik}.npy')
+ unkg = np.load(savedir+f'./Unkg_k{ik}.npy')
+ N1, N2, N3 = FFTgrid
+ nbnd = len(unkg)
+
+ unkg_FFTbox = np.zeros((nbnd, N1, N2, N3),dtype=np.cdouble)
+
+ start = time.time()
+ for igvec, gvec in enumerate(gvecs):
+ h, k, l = gvec
+ if h < 0:
+ h +=N1
+ if k < 0:
+ k +=N2
+ if l < 0:
+ l +=N3
+ unkg_FFTbox[:,h,k,l] = unkg[:, igvec]
+ end = time.time()
+
+ # Save it for later calculation
+ np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox)
+ print(f'\nFFTBOX time', end-start)
+
+ return unkg_FFTbox
+
+if __name__=='__main__':
+ ik = 1
+ FFTgrid = [495, 495, 83]
+ unkg_FFTbox1 = put_FFTbox(ik, FFTgrid, savedir='../../data/')
+ unkg_FFTbox2 = put_FFTbox2(ik, FFTgrid, savedir='../../data/')
+ print(np.allclose(unkg_FFTbox2,unkg_FFTbox1))
diff --git a/WS2/LDA_SG15/3.0-libxc/libxc_test.py b/WS2/LDA_SG15/3.0-libxc/libxc_test.py
new file mode 100644
index 0000000..abc8732
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-libxc/libxc_test.py
@@ -0,0 +1,67 @@
+import pylibxc
+import numpy as np
+from fft_mod import put_FFTbox2, ifft_g2r
+from pymatgen.io.cube import Cube
+from write_cube_mod import write_cube
+
+# Load data
+def vxc_libxc():
+ n1, n2, n3 = [18, 18, 135]
+ #gvec_rho = np.loadtxt('../2.1-wfn/rho_gvec.txt',dtype=np.int32)
+ #rho_pw2bgw = np.load('../2.1-wfn/rho_pw2bgw.npy')
+ #rho_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False)
+ #rho = ifft_g2r(rho_FFTbox)
+ rho_pp = Cube("../1.1-pp/Rho.cube")
+ rho = rho_pp.data/2
+
+ # Create input
+ const = 1
+ #const = 214.82791025888773*18*18*135
+ #const = 18*18*135
+ inp = {}
+ rho_flatten = rho.flatten()
+ #print(rho - np.reshape(rho_flatten, (18,18, 135)))
+ inp["rho"] = const*rho_flatten
+
+ # Build functional
+ func_c = pylibxc.LibXCFunctional("LDA_C_PW", "unpolarized")
+ func_x = pylibxc.LibXCFunctional("LDA_X", "unpolarized")
+
+ # Compute exchange part
+ ret_x = func_x.compute(inp)
+ #print(ret_x['vrho'])
+ for k, v in ret_x.items():
+ print(k, v)
+ vrho_x = ret_x['vrho'][:,0]
+ zk_x = ret_x['zk'][:,0]
+
+ # Compute correlation part
+ ret_c = func_c.compute(inp)
+ #print(ret_c['vrho'])
+ for k, v in ret_c.items():
+ print(k, v)
+ vrho_c = ret_c['vrho'][:,0]
+ zk_c = ret_c['zk'][:,0]
+
+ vxc = zk_x + zk_c + inp["rho"]*vrho_x + inp["rho"]*vrho_c
+
+ vxc_FFTbox = np.reshape(vxc,(18,18,135))
+ np.save('vxc_FFTbox', vxc_FFTbox)
+ return vxc_FFTbox
+
+vxc_gen = vxc_libxc()
+print(vxc_gen.shape)
+vxc_pp = Cube("../1.1-pp/Vxc.cube")
+struct = vxc_pp.structure
+vxc_pp = vxc_pp.data
+write_cube('vxc_libxc.cube',vxc_gen,struct)
+print(np.max(vxc_pp))
+ratio = vxc_gen/vxc_pp
+#ratio *= vxc_pp/np.max(vxc_pp)
+write_cube('ratio.cube',ratio,struct)
+#print(ratio)
+#print('\n')
+print(np.max(ratio))
+print(np.min(ratio))
+print(np.average((ratio)))
+#print(np.sort(ratio.flat)[-1000:])
diff --git a/WS2/LDA_SG15/3.0-libxc/ratio.cube b/WS2/LDA_SG15/3.0-libxc/ratio.cube
new file mode 100644
index 0000000..6df3a51
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-libxc/ratio.cube
@@ -0,0 +1,7299 @@
+Cubefile created from Siesta. By W. Kim
+ratio.cube
+ 3 0.000000 0.000000 0.000000
+ 18 0.330702 0.000000 0.000000
+ 18 0.165351 0.286396 0.000000
+ 135 0.000000 0.000000 0.349949
+ 74 0.000000 2.976319 1.718378 23.621573
+ 16 0.000000 5.952637 3.436757 20.598013
+ 16 0.000000 5.952637 3.436757 26.645134
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diff --git a/WS2/LDA_SG15/3.0-libxc/read_VXC.py b/WS2/LDA_SG15/3.0-libxc/read_VXC.py
new file mode 100644
index 0000000..caebe55
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-libxc/read_VXC.py
@@ -0,0 +1,27 @@
+import numpy as np
+#data = np.loadtxt('./VXC.txt', skiprows=13, dtype=np.complex128)
+#print(data)
+f = open('./RHO.txt', 'r')
+f.readline()
+#nsf, ng_g, ntran, cell_symmetry, nat, ecutrho = np.int32(f.readline().split())
+f.readline()
+#n1, n2, n3 = no.int32(f.readline().split())
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+f.readline()
+ng = np.int32(f.readline().split()[0])
+gvec = np.int32(f.readline().split()).reshape((ng,3))
+print(gvec[:5])
+f.readline()
+ng = np.int32(f.readline().split()[0])
+data = f.readline().split()
+f.close()
+data = np.array([np.float64(eval(str)) for str in data]).view(np.complex128).reshape(ng)
+print(data[0:5])
+print(data.shape)
+np.savetxt('rho_gvec.txt',gvec)
+np.save('rho_pw2bgw',data)
diff --git a/WS2/LDA_SG15/3.0-libxc/vxc_libxc.cube b/WS2/LDA_SG15/3.0-libxc/vxc_libxc.cube
new file mode 100644
index 0000000..b9e16ed
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-libxc/vxc_libxc.cube
@@ -0,0 +1,7299 @@
+Cubefile created from Siesta. By W. Kim
+vxc_libxc.cube
+ 3 0.000000 0.000000 0.000000
+ 18 0.330702 0.000000 0.000000
+ 18 0.165351 0.286396 0.000000
+ 135 0.000000 0.000000 0.349949
+ 74 0.000000 2.976319 1.718378 23.621573
+ 16 0.000000 5.952637 3.436757 20.598013
+ 16 0.000000 5.952637 3.436757 26.645134
+ -1.87156E-02 -2.36428E-02 -2.04734E-02 -2.48512E-02 -2.20822E-02 -2.02829E-02
+ -2.10869E-02 -2.48972E-02 -2.02199E-02 -2.34560E-02 -2.57906E-02 -2.19066E-02
+ -2.37490E-02 -2.21265E-02 -2.07001E-02 -2.22418E-02 -2.04006E-02 -2.44621E-02
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diff --git a/WS2/LDA_SG15/3.0-libxc/write_cube_mod.py b/WS2/LDA_SG15/3.0-libxc/write_cube_mod.py
new file mode 100644
index 0000000..6799459
--- /dev/null
+++ b/WS2/LDA_SG15/3.0-libxc/write_cube_mod.py
@@ -0,0 +1,66 @@
+import os
+import time
+import numpy as np
+from pymatgen.core.structure import Structure
+bohr2ang = 0.529177249
+
+def write_cube(fn, data, struct):
+ """
+ write a gaussian cube file from a 3D data
+
+ ---Input---
+ fn : name of output file
+
+ data : real(:,:,:)
+ data for plotting
+
+ struct : pymatgen Structure instance
+
+ """
+ print('\nStart writing cube file ', fn)
+ natom = len(struct.sites)
+ latt = (1/bohr2ang)*struct.lattice._matrix
+ at_n_lst = struct.atomic_numbers
+ origin = np.array([0.0,0.0,0.0])
+ n1, n2, n3 = data.shape
+ a1 = latt[0]/n1
+ a2 = latt[1]/n2
+ a3 = latt[2]/n3
+
+ f = open(fn, 'w')
+ f.write('Cubefile created from Siesta. By W. Kim\n')
+ f.write(fn+'\n')
+ f.write(f'{natom:6d} {origin[0]:04.6f} {origin[1]:4.6f} {origin[2]:4.6f}\n')
+ f.write(f'{n1:6d} {a1[0]:4.6f} {a1[1]:4.6f} {a1[2]:4.6f}\n')
+ f.write(f'{n2:6d} {a2[0]:4.6f} {a2[1]:4.6f} {a2[2]:4.6f}\n')
+ f.write(f'{n3:6d} {a3[0]:4.6f} {a3[1]:4.6f} {a3[2]:4.6f}\n')
+ # Atomic structure
+ print('Start writing hearder ', fn)
+ start = time.time()
+ for isite, site in enumerate(struct.sites):
+ at_n = at_n_lst[isite]
+ #at_n = 6 #Hard coded for C
+ charge = 0.0
+ x, y, z = (1/bohr2ang)*site.coords
+ f.write(f'{at_n:6d} {charge:4.6f} {x:4.6f} {y:4.6f} {z:4.6f}\n')
+
+
+ print('End writing hearder ', fn)
+
+ print('Start writing grid data ', fn)
+ # Data grid
+ count = 0
+ for ix in range(n1):
+ for iy in range(n2):
+ for iz in range(n3):
+ f.write(f' {data[ix][iy][iz]:.5E}')
+ count += 1
+ if count%6 == 0:
+ f.write('\n')
+
+ end = time.time()
+ f.close()
+ print('End writing grid data ', fn)
+ print('Writing time:', end-start)
+
+ return None