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quantum-espresso/KCW/examples/example05/reference/Si.kcw-wann2kcw.out

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Koopmans functional implementation based on DFPT; please cite this program as
N.Colonna, R. De Gannaro, E. Linscott, and N. Marzari, JCTC 18, 5435 (2022)
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Program KCW v.7.3.1 starts on 5Mar2024 at 13:32:53
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), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
201382 MiB available memory on the printing compute node when the environment starts
KCW INPUT SUMMARY
============================================
CONTROL
# title = W2K Silicon
# out_dir =/home/colonna_n/CO
# prefix = Si
# 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 = F
# assume_isolated = none
# io_sp = F
WANNIER
# seedname = Si
# num_wann_occ = 8
# num_wann_emp = 8
# have_empty = T
# has_disentangle = T
# l_unique_manifold = F
============================================
INFO: Reading pwscf data
Reading xml data from directory:
/home/colonna_n/CODES/KCW_SOC/tempdir/Si.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 73 73 22 821 821 152
Max 74 74 23 823 823 153
Sum 295 295 91 3287 3287 609
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions
Message from routine kcw_readin:
Non-collinear KCW calculation.
INFO: Buffer for KS wfcs, OPENED
INFO: Optimal Matrix READ
INFO: total number of Wannier functions 16
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 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
-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 -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 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 -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 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 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 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 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 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
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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 8.000000000041247
ROM eig 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
ROM eig 1.0000 1.0000 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 -5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
WANN 8.7146 8.7146 8.7503 8.7504 8.7504 8.7504 9.4939 9.4942
PWSCF -5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
PWSCF 8.7146 8.7146 8.7504 8.7504 8.7504 8.7504 9.4942 9.4942
Rotated Occupation Matrix (ROM) ik= 2 xk = -0.5000 0.5000 -0.5000
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 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
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 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 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 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 -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 -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 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 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 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
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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 7.999999999953804
ROM eig 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= -0.5000 0.5000 -0.5000 ... DONE
WANN -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
WANN 7.6783 7.6784 11.9539 11.9539 11.9886 11.9887 15.2077 15.2079
PWSCF -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
PWSCF 7.6784 7.6784 9.4869 9.4869 9.5017 9.5017 13.6083 13.6083
Rotated Occupation Matrix (ROM) ik= 3 xk = 0.5000 0.5000 0.5000
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 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
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 -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 -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 -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 -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 -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 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 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 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
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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 7.999999999975996
ROM eig 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.5000 0.5000 0.5000 ... DONE
WANN -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
WANN 7.6782 7.6784 11.9539 11.9539 11.9886 11.9887 15.2077 15.2079
PWSCF -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
PWSCF 7.6784 7.6784 9.4869 9.4869 9.5017 9.5017 13.6083 13.6083
Rotated Occupation Matrix (ROM) ik= 4 xk = 0.0000 1.0000 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 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
-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 -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 -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 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 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 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 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 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 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
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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 7.999999999691514
ROM eig 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.0000 1.0000 0.0000 ... DONE
WANN -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
WANN 6.7664 6.7664 6.7665 6.7665 16.2485 16.2485 16.2485 16.2485
PWSCF -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
PWSCF 6.7665 6.7665 6.7665 6.7665 16.2484 16.2484 16.2484 16.2484
Rotated Occupation Matrix (ROM) ik= 5 xk = -0.5000 -0.5000 0.5000
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 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
-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 -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 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 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 -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 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 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 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 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
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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 7.999999999814492
ROM eig 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= -0.5000 -0.5000 0.5000 ... DONE
WANN -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
WANN 7.6782 7.6784 11.9539 11.9539 11.9886 11.9887 15.2077 15.2079
PWSCF -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
PWSCF 7.6784 7.6784 9.4869 9.4869 9.5017 9.5017 13.6083 13.6083
Rotated Occupation Matrix (ROM) ik= 6 xk = -1.0000 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 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
-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 -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 -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 -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 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 -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 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 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 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
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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 8.000000000059348
ROM eig 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= -1.0000 0.0000 0.0000 ... DONE
WANN -1.5308 -1.5308 -1.5308 -1.5308 3.4057 3.4058 3.4058 3.4058
WANN 6.7663 6.7664 6.7665 6.7665 16.2485 16.2485 16.2485 16.2485
PWSCF -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
PWSCF 6.7665 6.7665 6.7665 6.7665 16.2484 16.2484 16.2484 16.2484
Rotated Occupation Matrix (ROM) ik= 7 xk = 0.0000 0.0000 1.0000
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 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
-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 -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 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 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 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 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 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 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 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
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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 7.999999999934849
ROM eig 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= 0.0000 0.0000 1.0000 ... DONE
WANN -1.5308 -1.5308 -1.5308 -1.5308 3.4057 3.4058 3.4058 3.4058
WANN 6.7663 6.7664 6.7665 6.7665 16.2485 16.2485 16.2485 16.2485
PWSCF -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
PWSCF 6.7665 6.7665 6.7665 6.7665 16.2484 16.2484 16.2484 16.2484
Rotated Occupation Matrix (ROM) ik= 8 xk = -0.5000 0.5000 0.5000
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 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
-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 -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 -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 -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 -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 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 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 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 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
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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 8.000000000019867
ROM eig 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
ROM eig 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
KS Hamiltonian calculation at k= -0.5000 0.5000 0.5000 ... DONE
WANN -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
WANN 7.6784 7.6784 11.9539 11.9539 11.9886 11.9887 15.2077 15.2079
PWSCF -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
PWSCF 7.6784 7.6784 9.4869 9.4869 9.5017 9.5017 13.6083 13.6083
INFO: Performing a check on the eigenvalues of the rotated KS Hamiltonian ... DONE
INFO: Minimizing orbitals DEFINED
INFO: PREPARING THE KCW CALCULATION ...
INFO: Compute Wannier-orbital Densities ...
INFO: Coulomb q+G=0 treatment:
INFO: Divergence none
INFO: q-grid dimension 2 2 2
INFO: cell volume 270.256360799503
INFO: Gamma Extrapolation F
INFO: extrapolation q->0 term not estimated
INFO: Bare Coulomb q+G=0 0.00000E+00
==============================================================================
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 = -0.5000000 0.5000000 -0.5000000 [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 = 0.5000000 0.5000000 0.5000000 [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 = 0.0000000 1.0000000 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 = -0.5000000 -0.5000000 0.5000000 [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 = -1.0000000 0.0000000 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 1.0000000 [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 = -0.5000000 0.5000000 0.5000000 [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: Orbital Self-Hartree (SH)
orb 1 SH 0.272873
orb 2 SH 0.272873
orb 3 SH 0.272873
orb 4 SH 0.272873
orb 5 SH 0.272873
orb 6 SH 0.272873
orb 7 SH 0.272873
orb 8 SH 0.272873
orb 9 SH 0.095356
orb 10 SH 0.095356
orb 11 SH 0.095356
orb 12 SH 0.095356
orb 13 SH 0.095356
orb 14 SH 0.095356
orb 15 SH 0.095356
orb 16 SH 0.095356
iwann= 1 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 1 ipol= 1 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 1 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.005464 -0.000000
iwann= 1 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 1 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.033482 -0.000000
iwann= 1 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 1 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.999421 -0.000000
iwann= 1 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 2 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 2 ipol= 1 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 2 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.005464 0.000000
iwann= 2 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 2 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.033482 0.000000
iwann= 2 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 2 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.999421 0.000000
iwann= 2 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 3 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 3 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 3 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.006325 0.000000
iwann= 3 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 3 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.003723 -0.000000
iwann= 3 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 3 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.999970 -0.000000
iwann= 3 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 4 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 4 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 4 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.006325 -0.000000
iwann= 4 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 4 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.003723 0.000000
iwann= 4 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 4 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.999970 0.000000
iwann= 4 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 5 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 5 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 5 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.007776 0.000000
iwann= 5 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 5 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.014881 -0.000000
iwann= 5 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 5 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.999856 -0.000000
iwann= 5 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 6 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 6 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 6 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.007776 -0.000000
iwann= 6 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 6 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.014881 0.000000
iwann= 6 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 6 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.999856 0.000000
iwann= 6 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 7 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 7 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 7 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.005025 0.000000
iwann= 7 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 7 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.012176 -0.000000
iwann= 7 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 7 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.999910 -0.000000
iwann= 7 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 8 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 8 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 8 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.005025 -0.000000
iwann= 8 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 8 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.012176 0.000000
iwann= 8 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 8 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.999910 0.000000
iwann= 8 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 9 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 9 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 9 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.327317 -0.000000
iwann= 9 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 9 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.050508 -0.000000
iwann= 9 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 9 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.943558 -0.000000
iwann= 9 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 10 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 10 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 10 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.674224 -0.000000
iwann= 10 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 10 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.307699 -0.000000
iwann= 10 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 10 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.671368 -0.000000
iwann= 10 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 11 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 11 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 11 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.327317 0.000000
iwann= 11 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 11 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.050508 0.000000
iwann= 11 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 11 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.943558 0.000000
iwann= 11 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 12 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 12 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 12 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.674224 0.000000
iwann= 12 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 12 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.307699 0.000000
iwann= 12 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 12 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.671368 0.000000
iwann= 12 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 13 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 13 ipol= 1 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 13 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.248395 -0.000000
iwann= 13 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 13 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.700888 0.000000
iwann= 13 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 13 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.668613 -0.000000
iwann= 13 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 14 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 14 ipol= 1 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 14 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.248395 0.000000
iwann= 14 ipol= 2 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 14 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.700888 -0.000000
iwann= 14 ipol= 3 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 14 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.668613 0.000000
iwann= 14 ipol= 4 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 15 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 15 ipol= 1 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 15 ipol= 2 int rho_wann[ipol](r) [Re, Im] = 0.067295 -0.000000
iwann= 15 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 15 ipol= 3 int rho_wann[ipol](r) [Re, Im] = -0.499050 0.000000
iwann= 15 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 15 ipol= 4 int rho_wann[ipol](r) [Re, Im] = 0.863950 -0.000000
iwann= 15 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 16 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.000000 -0.000000
iwann= 16 ipol= 1 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 16 ipol= 2 int rho_wann[ipol](r) [Re, Im] = -0.067295 0.000000
iwann= 16 ipol= 2 int Im[rho_wann[ipol](r)] = -0.000000
iwann= 16 ipol= 3 int rho_wann[ipol](r) [Re, Im] = 0.499050 -0.000000
iwann= 16 ipol= 3 int Im[rho_wann[ipol](r)] = 0.000000
iwann= 16 ipol= 4 int rho_wann[ipol](r) [Re, Im] = -0.863950 0.000000
iwann= 16 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
INFO: PREPARING THE KCW CALCULATION ... DONE
KCW : 0.37s CPU 0.47s WALL
INITIALIZATION:
map : 0.00s CPU 0.00s WALL ( 8 calls)
rho_of_q : 0.16s CPU 0.16s WALL ( 8 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
h_psi : 0.01s CPU 0.01s WALL ( 8 calls)
h_psi : 0.01s CPU 0.01s 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 ( 7 calls)
ffts : 0.03s CPU 0.03s WALL ( 1792 calls)
fftw : 0.06s CPU 0.06s WALL ( 4608 calls)
davcio : 0.00s CPU 0.00s WALL ( 176 calls)
KCW : 0.37s CPU 0.47s WALL
This run was terminated on: 13:32:54 5Mar2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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