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Koopmans functional implementation based on DFPT; please cite this program as
N.Colonna, R. De Gennaro, E. Linscott, and N. Marzari, JCTC 18, 5435 (2022)
If you use the non-collinear mode (with/without spin-orbit coupling) please cite
A. Marrazzo and N. Colonna, arXiv:2402.14575 (2024)
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Program KCW v.7.3.1 starts on 25Jul2024 at 12:40:11
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), running on 1 processors
MPI processes distributed on 1 nodes
193371 MiB available memory on the printing compute node when the environment starts
Title line not specified: using 'default'.
KCW INPUT SUMMARY
============================================
CONTROL
# title = default
# out_dir =/home/colonna_n/CO
# prefix = GaAs
# calculation = wann2kcw
# kcw_iverbosity = 2
# kcw_at_ks = F
# MP grid = 2 2 2
# spin_component = 1
# homo_only = F
# read_unitary_matrix = T
# check_ks = T
# l_vcut = T
# assume_isolated = none
# io_sp = F
# io_real_space = F
WANNIER
# seedname = wann
# num_wann_occ = 14
# have_empty = F
# has_disentangle = F
# l_unique_manifold = F
============================================
INFO: Reading pwscf data
Reading xml data from directory:
/home/colonna_n/CODES/q-e-kcw-soc/tempdir/GaAs.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 955 955 271 19195 19195 2975
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions
WARNING: !!! NON-MAGNETIC setup !!!
WARNING: A meaningfull KC requires to ALWAYS account for the spin
WARNING: degrees of freedom (even for non-magnetic systems
WARNING: use a non-magnetic setup only if you know what you are doing
REPORT # of electrons
nelec= 28.00000000
nelup= 14.00000000
neldw= 14.00000000
nkstot= 8
nspin= 1
INFO: Buffer for KS wfcs, OPENED
INFO: total number of Wannier functions 14
INFO: Unitary matrix, READ from file
INFO: Buffer for WFs, OPENED
INFO: Buffer for WFs ALL-k, OPENED
INFO: Minimizing orbitals from Unitary Matrix Rotation
INFO: Performing a check on the eigenvalues of the rotated KS Hamilotnian ...
Rotated Occupation Matrix (ROM) ik= 1 xk = 0.0000 0.0000 0.0000
1.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000
Trace 14.000000000086656
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.0000 0.0000 0.0000 ... DONE
WANN -26.9687 -26.9687 -26.9687 -26.9464 -26.9464 -6.4792 -6.4792 -6.4792
WANN -6.3988 -6.3988 -4.2505 8.5515 8.5515 8.5515
PWSCF -26.9687 -26.9687 -26.9687 -26.9464 -26.9464 -6.4792 -6.4792 -6.4792
PWSCF -6.3988 -6.3988 -4.2505 8.5515 8.5515 8.5515
Rotated Occupation Matrix (ROM) ik= 2 xk = 0.3536 0.3536 -0.3536
1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000
Trace 14.000000000185315
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.3536 0.3536 -0.3536 ... DONE
WANN -26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
WANN -6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998
PWSCF -26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
PWSCF -6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998
Rotated Occupation Matrix (ROM) ik= 3 xk = 0.3536 -0.3536 0.3536
1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000
Trace 14.000000000164704
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.3536 -0.3536 0.3536 ... DONE
WANN -26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
WANN -6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998
PWSCF -26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
PWSCF -6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998
Rotated Occupation Matrix (ROM) ik= 4 xk = 0.7071 0.0000 0.0000
1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000
Trace 13.999999999788526
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.7071 0.0000 0.0000 ... DONE
WANN -26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
WANN -6.4242 -6.3843 -1.7490 1.6418 5.8520 5.8520
PWSCF -26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
PWSCF -6.4242 -6.3843 -1.7490 1.6418 5.8520 5.8520
Rotated Occupation Matrix (ROM) ik= 5 xk = -0.3536 0.3536 0.3536
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000
Trace 14.000000000108821
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= -0.3536 0.3536 0.3536 ... DONE
WANN -26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
WANN -6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998
PWSCF -26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
PWSCF -6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998
Rotated Occupation Matrix (ROM) ik= 6 xk = 0.0000 0.7071 0.0000
1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000
Trace 13.999999999695319
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.0000 0.7071 0.0000 ... DONE
WANN -26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
WANN -6.4242 -6.3843 -1.7490 1.6418 5.8520 5.8520
PWSCF -26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
PWSCF -6.4242 -6.3843 -1.7490 1.6418 5.8520 5.8520
Rotated Occupation Matrix (ROM) ik= 7 xk = 0.0000 0.0000 0.7071
1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000
Trace 13.999999999969232
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.0000 0.0000 0.7071 ... DONE
WANN -26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
WANN -6.4242 -6.3843 -1.7490 1.6418 5.8520 5.8520
PWSCF -26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
PWSCF -6.4242 -6.3843 -1.7490 1.6418 5.8520 5.8520
Rotated Occupation Matrix (ROM) ik= 8 xk = 0.3536 0.3536 0.3536
1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000
Trace 14.000000000017939
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.3536 0.3536 0.3536 ... DONE
WANN -26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
WANN -6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998
PWSCF -26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
PWSCF -6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998
INFO: Performing a check on the eigenvalues of the rotated KS Hamiltonian ... DONE
INFO: Minimizing orbitals DEFINED
INFO: Dielectric tensor = NOT SPECIFIED
NO Correction for the Screened Coulomb
INFO: Coulomb q+G=0 treatment:
INFO: Divergence gb
INFO: q-grid dimension 2 2 2
INFO: cell volume 304.609237373853
INFO: Gamma Extrapolation F
INFO: extrapolation q->0 term not estimated
INFO: Bare Coulomb q+G=0 -1.04606E+03
INFO: PREPARING THE KCW CALCULATION ...
INFO: Compute Wannier-orbital Densities ...
==============================================================================
iq = 1
The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cart ]
The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cryst]
==============================================================================
The map (iq,ik) --> ip + G ( 1 1 ) 1 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 2 ) 2 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 3 ) 3 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 4 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 5 ) 5 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 6 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 7 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 8 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 1 Structure Factor S(q) [Re, Im] = 8.00000000 0.00000000
==============================================================================
iq = 2
The Wannier density at q = 0.3535534 0.3535534 -0.3535534 [Cart ]
The Wannier density at q = 0.0000000 0.0000000 0.5000000 [Cryst]
==============================================================================
The map (iq,ik) --> ip + G ( 2 1 ) 2 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 2 ) 1 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 3 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 4 ) 3 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 5 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 6 ) 5 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 7 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 8 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 2 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
==============================================================================
iq = 3
The Wannier density at q = 0.3535534 -0.3535534 0.3535534 [Cart ]
The Wannier density at q = 0.0000000 0.5000000 0.0000000 [Cryst]
==============================================================================
The map (iq,ik) --> ip + G ( 3 1 ) 3 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 2 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 3 ) 1 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 4 ) 2 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 5 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 6 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 7 ) 5 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 8 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 3 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
==============================================================================
iq = 4
The Wannier density at q = 0.7071068 0.0000000 0.0000000 [Cart ]
The Wannier density at q = 0.0000000 0.5000000 0.5000000 [Cryst]
==============================================================================
The map (iq,ik) --> ip + G ( 4 1 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 2 ) 3 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 3 ) 2 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 4 ) 1 + 0.0000 1.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 5 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 6 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 7 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 8 ) 5 + 0.0000 1.0000 1.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 4 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
==============================================================================
iq = 5
The Wannier density at q = -0.3535534 0.3535534 0.3535534 [Cart ]
The Wannier density at q = 0.5000000 0.0000000 0.0000000 [Cryst]
==============================================================================
The map (iq,ik) --> ip + G ( 5 1 ) 5 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 2 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 3 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 4 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 5 ) 1 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 6 ) 2 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 7 ) 3 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 8 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 5 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
==============================================================================
iq = 6
The Wannier density at q = 0.0000000 0.7071068 0.0000000 [Cart ]
The Wannier density at q = 0.5000000 0.0000000 0.5000000 [Cryst]
==============================================================================
The map (iq,ik) --> ip + G ( 6 1 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 2 ) 5 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 3 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 4 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 5 ) 2 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 6 ) 1 + 1.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 7 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 8 ) 3 + 1.0000 0.0000 1.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 6 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
==============================================================================
iq = 7
The Wannier density at q = 0.0000000 0.0000000 0.7071068 [Cart ]
The Wannier density at q = 0.5000000 0.5000000 0.0000000 [Cryst]
==============================================================================
The map (iq,ik) --> ip + G ( 7 1 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 2 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 3 ) 5 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 4 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 5 ) 3 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 6 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 7 ) 1 + 1.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 8 ) 2 + 1.0000 1.0000 0.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 7 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
==============================================================================
iq = 8
The Wannier density at q = 0.3535534 0.3535534 0.3535534 [Cart ]
The Wannier density at q = 0.5000000 0.5000000 0.5000000 [Cryst]
==============================================================================
The map (iq,ik) --> ip + G ( 8 1 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 2 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 3 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 4 ) 5 + 0.0000 1.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 5 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 6 ) 3 + 1.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 7 ) 2 + 1.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 8 ) 1 + 1.0000 1.0000 1.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 8 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
INFO: Wannier density number
iwann= 1 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 2 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 3 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 4 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 5 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 6 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 7 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 8 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 9 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 10 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 11 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 12 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 13 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 14 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
INFO: Orbital Self-Hartree (SH)
orb 1 SH 1.107712
orb 2 SH 1.107123
orb 3 SH 1.107123
orb 4 SH 1.107712
orb 5 SH 1.107123
orb 6 SH 0.994772
orb 7 SH 0.973926
orb 8 SH 0.973926
orb 9 SH 0.994772
orb 10 SH 0.973926
orb 11 SH 0.391005
orb 12 SH 0.391005
orb 13 SH 0.391005
orb 14 SH 0.391005
INFO: PREPARING THE KCW CALCULATION ... DONE
KCW : 1.58s CPU 1.66s WALL
INITIALIZATION:
map : 0.00s CPU 0.00s WALL ( 8 calls)
rho_of_q : 0.91s CPU 0.93s WALL ( 8 calls)
init_vloc : 0.03s CPU 0.03s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
h_psi : 0.09s CPU 0.09s WALL ( 8 calls)
h_psi : 0.09s CPU 0.09s WALL ( 8 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 8 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 8 calls)
fft : 0.00s CPU 0.00s WALL ( 4 calls)
ffts : 0.12s CPU 0.12s WALL ( 560 calls)
fftw : 0.47s CPU 0.48s WALL ( 2016 calls)
davcio : 0.02s CPU 0.03s WALL ( 176 calls)
KCW : 1.58s CPU 1.66s WALL
This run was terminated on: 12:40:13 25Jul2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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