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+#++:++ +#+ +#+ +:+ +#+
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#+# #+# #+# #+# #+#+# #+#+#
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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, Phys. Rev. Research 6, 033085 (2024)
=--------------------------------------------------------------------------------=
Program KCW v.7.3.1 starts on 25Sep2024 at 15: 9:34
Git branch: develop
Last git commit: bdd82480539e9b5a8a2317b314f3e3ce005b4fba-dirty
Last git commit date: Sat Sep 21 21:24:12 2024 +0000
Last git commit subject: Merge branch 'XClib_some_updates' into 'develop'
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
204049 MiB available memory on the printing compute node when the environment starts
KCW INPUT SUMMARY
============================================
CONTROL
# title = KI H2O
# out_dir =/home/colonna_n/CO
# prefix = Si
# calculation = ham
# kcw_iverbosity = 1
# 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
# io_real_space = F
WANNIER
# seedname = Si
# num_wann_occ = 4
# num_wann_emp = 4
# have_empty = T
# has_disentangle = T
# l_unique_manifold = F
HAM
# qp_symm = F
# kipz_corr = F
# MP grid = 2 2 2
# do_bands = T
# use_ws_distance = T
# write_hr = T
# l_alpha_corr = F
# on_site_only = T
============================================
INFO: Reading pwscf data
Reading xml data from directory:
/home/colonna_n/CODES/q-e-kcw/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 36 36 11 410 410 76
Max 37 37 12 412 412 77
Sum 295 295 91 3287 3287 609
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions
INFO: total number of primitive cell 8
READING SCREENING PARAMETERS
INFO: alphas read from:/home/colonna_n/CODES/q-e-kcw/tempdir/kcw/Si.alpha.dat
iwann = 1 alpha = 0.30564463
iwann = 2 alpha = 0.30564460
iwann = 3 alpha = 0.30564455
iwann = 4 alpha = 0.30564462
iwann = 5 alpha = 0.23808869
iwann = 6 alpha = 0.23808935
iwann = 7 alpha = 0.23808821
iwann = 8 alpha = 0.23808891
INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
KS Hamiltonian calculation at k= 0.0000 0.0000 0.0000 ... DONE
WANN -5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374 9.4921
PWSCF -5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374 9.4921
KS Hamiltonian calculation at k= -0.5000 0.5000 -0.5000 ... DONE
WANN -3.3376 -0.7612 5.1093 5.1093 7.6771 11.9701 11.9701 15.2067
PWSCF -3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
KS Hamiltonian calculation at k= 0.5000 0.5000 0.5000 ... DONE
WANN -3.3376 -0.7612 5.1093 5.1093 7.6771 11.9701 11.9701 15.2068
PWSCF -3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
KS Hamiltonian calculation at k= 0.0000 1.0000 0.0000 ... DONE
WANN -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
PWSCF -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
KS Hamiltonian calculation at k= -0.5000 -0.5000 0.5000 ... DONE
WANN -3.3376 -0.7612 5.1093 5.1093 7.6771 11.9701 11.9701 15.2068
PWSCF -3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
KS Hamiltonian calculation at k= -1.0000 0.0000 0.0000 ... DONE
WANN -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
PWSCF -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
KS Hamiltonian calculation at k= 0.0000 0.0000 1.0000 ... DONE
WANN -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
PWSCF -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
KS Hamiltonian calculation at k= -0.5000 0.5000 0.5000 ... DONE
WANN -3.3376 -0.7612 5.1093 5.1093 7.6771 11.9701 11.9701 15.2068
PWSCF -3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
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
INFO: READING 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]
==============================================================================
==============================================================================
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]
==============================================================================
==============================================================================
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]
==============================================================================
==============================================================================
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]
==============================================================================
==============================================================================
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]
==============================================================================
==============================================================================
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]
==============================================================================
==============================================================================
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]
==============================================================================
==============================================================================
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]
==============================================================================
INFO: total number of wannier to compute 8 from 1 to 8
INFO: PREPARING THE KCW CALCULATION ... DONE
INFO: Skipping off-diag: only R=0 and i=j
INFO: KC SCALAR TERM CALCULATION ... START
INFO: KC SCALAR TERM CALCULATION ... END
k = 0.0000 0.0000 0.0000 band energies (ev):
KS -5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374 9.4921
KI -6.5782 5.4709 5.4709 5.4709 8.9472 8.9472 8.9472 9.7019
k =-0.5000 0.5000-0.5000 band energies (ev):
KS -3.3376 -0.7612 5.1093 5.1093 7.6771 11.9701 11.9701 15.2067
KI -4.2099 -1.6336 4.2369 4.2369 7.8868 12.1798 12.1798 15.4165
k = 0.5000 0.5000 0.5000 band energies (ev):
KS -3.3376 -0.7612 5.1093 5.1093 7.6771 11.9701 11.9701 15.2068
KI -4.2099 -1.6336 4.2369 4.2369 7.8868 12.1798 12.1798 15.4165
k = 0.0000 1.0000 0.0000 band energies (ev):
KS -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
KI -2.4045 -2.4045 2.5322 2.5322 6.9754 6.9754 16.4566 16.4566
k =-0.5000-0.5000 0.5000 band energies (ev):
KS -3.3376 -0.7612 5.1093 5.1093 7.6771 11.9701 11.9701 15.2068
KI -4.2099 -1.6336 4.2369 4.2369 7.8868 12.1798 12.1798 15.4165
k =-1.0000 0.0000 0.0000 band energies (ev):
KS -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
KI -2.4045 -2.4045 2.5322 2.5322 6.9754 6.9754 16.4566 16.4566
k = 0.0000 0.0000 1.0000 band energies (ev):
KS -1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
KI -2.4045 -2.4045 2.5322 2.5322 6.9754 6.9754 16.4566 16.4566
k =-0.5000 0.5000 0.5000 band energies (ev):
KS -3.3376 -0.7612 5.1093 5.1093 7.6771 11.9701 11.9701 15.2068
KI -4.2099 -1.6336 4.2369 4.2369 7.8868 12.1798 12.1798 15.4165
KS highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
KI[2nd] highest occupied, lowest unoccupied level (ev): 5.4709 6.9754
====================================
STARTING BAND STRUCTURE INTERPOLATION
====================================
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
-6.5782 5.4709 5.4709 5.4709 8.9472 8.9472 8.9472 9.7019
KC interpolated eigenvalues at k= 0.0500 0.0000 0.0500
-6.5531 5.3549 5.3988 5.3988 8.8804 9.1578 9.1578 9.7075
KC interpolated eigenvalues at k= 0.1000 0.0000 0.1000
-6.4743 5.0124 5.1897 5.1897 8.6851 9.7098 9.7615 9.7615
KC interpolated eigenvalues at k= 0.1500 0.0000 0.1500
-6.3317 4.4594 4.8641 4.8641 8.3781 9.6712 10.6792 10.6792
KC interpolated eigenvalues at k= 0.2000 0.0000 0.2000
-6.1106 3.7215 4.4541 4.4541 7.9900 9.5452 11.7963 11.7963
KC interpolated eigenvalues at k= 0.2500 0.0000 0.2500
-5.7940 2.8325 3.9999 3.9999 7.5673 9.2959 12.9835 12.9835
KC interpolated eigenvalues at k= 0.3000 0.0000 0.3000
-5.3656 1.8326 3.5460 3.5460 7.1698 8.9136 14.1169 14.1169
KC interpolated eigenvalues at k= 0.3500 0.0000 0.3500
-4.8135 0.7653 3.1368 3.1368 6.8635 8.4243 15.0932 15.0932
KC interpolated eigenvalues at k= 0.4000 0.0000 0.4000
-4.1321 -0.3245 2.8123 2.8123 6.7081 7.8860 15.8368 15.8368
KC interpolated eigenvalues at k= 0.4500 0.0000 0.4500
-3.3248 -1.3939 2.6040 2.6040 6.7429 7.3767 16.2997 16.2997
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
-2.4045 -2.4045 2.5322 2.5322 6.9754 6.9754 16.4566 16.4566
KC interpolated eigenvalues at k= 0.5125 0.0250 0.5125
-2.4092 -2.4007 2.5272 2.5382 6.9747 6.9931 16.4401 16.4701
KC interpolated eigenvalues at k= 0.5250 0.0500 0.5250
-2.4235 -2.3894 2.5124 2.5561 6.9727 7.0457 16.3907 16.5097
KC interpolated eigenvalues at k= 0.5375 0.0750 0.5375
-2.4481 -2.3701 2.4891 2.5857 6.9706 7.1321 16.3091 16.5731
KC interpolated eigenvalues at k= 0.5500 0.1000 0.5500
-2.4838 -2.3422 2.4591 2.6268 6.9697 7.2505 16.1961 16.6567
KC interpolated eigenvalues at k= 0.5625 0.1250 0.5625
-2.5318 -2.3047 2.4252 2.6788 6.9719 7.3983 16.0531 16.7558
KC interpolated eigenvalues at k= 0.5750 0.1500 0.5750
-2.5935 -2.2568 2.3903 2.7412 6.9791 7.5724 15.8817 16.8645
KC interpolated eigenvalues at k= 0.5875 0.1750 0.5875
-2.6702 -2.1971 2.3577 2.8135 6.9932 7.7691 15.6839 16.9768
KC interpolated eigenvalues at k= 0.6000 0.2000 0.6000
-2.7630 -2.1243 2.3308 2.8947 7.0159 7.9843 15.4619 17.0862
KC interpolated eigenvalues at k= 0.6125 0.2250 0.6125
-2.8726 -2.0371 2.3128 2.9842 7.0487 8.2134 15.2180 17.1859
KC interpolated eigenvalues at k= 0.6250 0.2500 0.6250
-2.9994 -1.9340 2.3066 3.0811 7.0926 8.4517 14.9551 17.2697
KC interpolated eigenvalues at k= 0.3750 0.3750 0.7500
-2.9994 -1.9340 2.3066 3.0811 7.0926 8.4517 14.9551 17.2697
KC interpolated eigenvalues at k= 0.3375 0.3375 0.6750
-3.4744 -1.5171 2.3772 3.4062 7.2939 9.1729 14.0795 17.3672
KC interpolated eigenvalues at k= 0.3000 0.3000 0.6000
-4.0500 -0.9189 2.5939 3.7619 7.5909 9.8050 13.1353 17.1386
KC interpolated eigenvalues at k= 0.2625 0.2625 0.5250
-4.6520 -0.1331 2.9393 4.1219 7.9524 10.2445 12.1978 16.5171
KC interpolated eigenvalues at k= 0.2250 0.2250 0.4500
-5.2106 0.8169 3.3762 4.4626 8.3362 10.4325 11.3305 15.5118
KC interpolated eigenvalues at k= 0.1875 0.1875 0.3750
-5.6798 1.8744 3.8618 4.7662 8.7010 10.3659 10.5791 14.2081
KC interpolated eigenvalues at k= 0.1500 0.1500 0.3000
-6.0409 2.9538 4.3509 5.0203 9.0142 9.9689 10.0953 12.7553
KC interpolated eigenvalues at k= 0.1125 0.1125 0.2250
-6.2963 3.9514 4.7974 5.2188 9.2519 9.5078 9.7128 11.3457
KC interpolated eigenvalues at k= 0.0750 0.0750 0.1500
-6.4602 4.7602 5.1566 5.3596 9.1908 9.3292 9.3739 10.2080
KC interpolated eigenvalues at k= 0.0375 0.0375 0.0750
-6.5499 5.2877 5.3899 5.4432 9.0071 9.0494 9.1632 9.7297
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
-6.5782 5.4709 5.4709 5.4709 8.9472 8.9472 8.9472 9.7019
KC interpolated eigenvalues at k= 0.0500 0.0500 0.0500
-6.5594 5.3362 5.4407 5.4407 9.0263 9.0263 9.0459 9.7171
KC interpolated eigenvalues at k= 0.1000 0.1000 0.1000
-6.5009 4.9413 5.3531 5.3531 9.1831 9.2559 9.2559 9.9104
KC interpolated eigenvalues at k= 0.1500 0.1500 0.1500
-6.3962 4.3127 5.2166 5.2166 9.1136 9.6134 9.6134 10.4947
KC interpolated eigenvalues at k= 0.2000 0.2000 0.2000
-6.2356 3.4920 5.0446 5.0446 8.9220 10.0640 10.0640 11.3351
KC interpolated eigenvalues at k= 0.2500 0.2500 0.2500
-6.0078 2.5324 4.8539 4.8539 8.6851 10.5635 10.5635 12.2911
KC interpolated eigenvalues at k= 0.3000 0.3000 0.3000
-5.7027 1.4955 4.6633 4.6633 8.4410 11.0630 11.0630 13.2543
KC interpolated eigenvalues at k= 0.3500 0.3500 0.3500
-5.3167 0.4493 4.4913 4.4913 8.2183 11.5136 11.5136 14.1258
KC interpolated eigenvalues at k= 0.4000 0.4000 0.4000
-4.8659 -0.5254 4.3548 4.3548 8.0406 11.8711 11.8711 14.8183
KC interpolated eigenvalues at k= 0.4500 0.4500 0.4500
-4.4246 -1.3030 4.2671 4.2671 7.9262 12.1007 12.1007 15.2632
KC interpolated eigenvalues at k= 0.5000 0.5000 0.5000
-4.2099 -1.6336 4.2369 4.2369 7.8868 12.1798 12.1798 15.4165
KC interpolated eigenvalues at k= 0.5000 0.4750 0.5250
-4.1973 -1.6210 4.1793 4.2110 7.8780 12.0042 12.2390 15.5498
KC interpolated eigenvalues at k= 0.5000 0.4500 0.5500
-4.1580 -1.5859 4.0124 4.1343 7.8495 11.5582 12.4170 15.8695
KC interpolated eigenvalues at k= 0.5000 0.4250 0.5750
-4.0886 -1.5369 3.7544 4.0106 7.7982 10.9754 12.7125 16.2443
KC interpolated eigenvalues at k= 0.5000 0.4000 0.6000
-3.9839 -1.4896 3.4355 3.8456 7.7252 10.3476 13.1171 16.5863
KC interpolated eigenvalues at k= 0.5000 0.3750 0.6250
-3.8381 -1.4668 3.0975 3.6470 7.6393 9.7295 13.6119 16.8460
KC interpolated eigenvalues at k= 0.5000 0.3500 0.6500
-3.6459 -1.4980 2.7910 3.4245 7.5572 9.1564 14.1685 16.9952
KC interpolated eigenvalues at k= 0.5000 0.3250 0.6750
-3.4045 -1.6112 2.5659 3.1896 7.4996 8.6523 14.7527 17.0184
KC interpolated eigenvalues at k= 0.5000 0.3000 0.7000
-3.1161 -1.8192 2.4554 2.9562 7.4883 8.2332 15.3279 16.9098
KC interpolated eigenvalues at k= 0.5000 0.2750 0.7250
-2.7897 -2.1079 2.4630 2.7417 7.5430 7.9081 15.8593 16.6720
KC interpolated eigenvalues at k= 0.5000 0.2500 0.7500
-2.4438 -2.4438 2.5682 2.5682 7.6789 7.6800 16.3152 16.3163
KC interpolated eigenvalues at k= 0.5000 0.2250 0.7250
-2.4428 -2.4428 2.5673 2.5673 7.6612 7.6623 16.3191 16.3202
KC interpolated eigenvalues at k= 0.5000 0.2000 0.7000
-2.4401 -2.4401 2.5648 2.5648 7.6100 7.6110 16.3305 16.3314
KC interpolated eigenvalues at k= 0.5000 0.1750 0.6750
-2.4357 -2.4357 2.5608 2.5608 7.5306 7.5315 16.3477 16.3485
KC interpolated eigenvalues at k= 0.5000 0.1500 0.6500
-2.4303 -2.4303 2.5558 2.5558 7.4314 7.4321 16.3686 16.3693
KC interpolated eigenvalues at k= 0.5000 0.1250 0.6250
-2.4242 -2.4242 2.5503 2.5503 7.3223 7.3228 16.3908 16.3914
KC interpolated eigenvalues at k= 0.5000 0.1000 0.6000
-2.4181 -2.4181 2.5447 2.5447 7.2141 7.2144 16.4122 16.4125
KC interpolated eigenvalues at k= 0.5000 0.0750 0.5750
-2.4126 -2.4126 2.5397 2.5397 7.1173 7.1175 16.4306 16.4308
KC interpolated eigenvalues at k= 0.5000 0.0500 0.5500
-2.4082 -2.4082 2.5357 2.5357 7.0410 7.0411 16.4448 16.4449
KC interpolated eigenvalues at k= 0.5000 0.0250 0.5250
-2.4054 -2.4054 2.5331 2.5331 6.9922 6.9922 16.4536 16.4536
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
-2.4045 -2.4045 2.5322 2.5322 6.9754 6.9754 16.4566 16.4566
ENDING BAND STRUCTURE INTERPOLATION
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw/tempdir/Si_kcw.save/ :
XML data file, pseudopotentials, collected wavefunctions
KCW : 0.19s CPU 0.24s WALL
INITIALIZATION:
init_vloc : 0.01s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
h_psi : 0.00s CPU 0.00s WALL ( 8 calls)
h_psi : 0.00s CPU 0.00s 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 ( 5 calls)
ffts : 0.01s CPU 0.01s WALL ( 512 calls)
fftw : 0.00s CPU 0.00s WALL ( 128 calls)
davcio : 0.00s CPU 0.00s WALL ( 72 calls)
KCW : 0.19s CPU 0.24s WALL
This run was terminated on: 15: 9:34 25Sep2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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