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#+# #+# #+# #+# #+#+# #+#+#
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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, arXiv:2202.08155
=--------------------------------------------------------------------------------=
Program KCW v.7.1 starts on 2Sep2022 at 13: 3:55
Git branch: restructure_solvelinter
Last git commit: aa64910deb7f06913952b1cdf4e50c542c61c4d2-dirty
Last git commit date: Fri Sep 2 11:16:23 2022 +0200
Last git commit subject: Update input_summary KCW
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
1488 MiB available memory on the printing compute node when the environment starts
KCW INPUT SUMMARY
============================================
CONTROL
# title = KI H2O
# out_dir =/home/nicola/Scriv
# 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
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/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/Si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 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
INFO: total number of primitive cell 8
READING SCREENING PARAMETERS
INFO: alphas read from:/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/Si.alpha.dat
iwann = 1 alpha = 0.30362265
iwann = 2 alpha = 0.30362282
iwann = 3 alpha = 0.30362276
iwann = 4 alpha = 0.30362276
iwann = 5 alpha = 0.20944605
iwann = 6 alpha = 0.20944592
iwann = 7 alpha = 0.20944599
iwann = 8 alpha = 0.20944595
INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
KS Hamiltonian calculation at k= 0.0000 0.0000 0.0000 ... DONE
WANN -5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866 9.8775
PWSCF -5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866 9.8775
KS Hamiltonian calculation at k= -0.5000 0.5000 -0.5000 ... DONE
WANN -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
PWSCF -3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
KS Hamiltonian calculation at k= 0.5000 0.5000 0.5000 ... DONE
WANN -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
PWSCF -3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
KS Hamiltonian calculation at k= 0.0000 1.0000 0.0000 ... DONE
WANN -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
PWSCF -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
KS Hamiltonian calculation at k= -0.5000 -0.5000 0.5000 ... DONE
WANN -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
PWSCF -3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
KS Hamiltonian calculation at k= -1.0000 0.0000 0.0000 ... DONE
WANN -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
PWSCF -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
KS Hamiltonian calculation at k= 0.0000 0.0000 1.0000 ... DONE
WANN -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
PWSCF -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
KS Hamiltonian calculation at k= -0.5000 0.5000 0.5000 ... DONE
WANN -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
PWSCF -3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
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 -5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866 9.8775
KI -6.3478 5.6891 5.6891 5.6891 9.1639 9.1639 9.1639 10.0548
k =-0.5000 0.5000-0.5000 band energies (ev):
KS -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
KI -3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
k = 0.5000 0.5000 0.5000 band energies (ev):
KS -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
KI -3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
k = 0.0000 1.0000 0.0000 band energies (ev):
KS -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
KI -2.1824 -2.1824 2.7579 2.7579 7.3195 7.3195 16.7803 16.7803
k =-0.5000-0.5000 0.5000 band energies (ev):
KS -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
KI -3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
k =-1.0000 0.0000 0.0000 band energies (ev):
KS -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
KI -2.1824 -2.1824 2.7579 2.7579 7.3195 7.3195 16.7803 16.7803
k = 0.0000 0.0000 1.0000 band energies (ev):
KS -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
KI -2.1824 -2.1824 2.7579 2.7579 7.3195 7.3195 16.7803 16.7803
k =-0.5000 0.5000 0.5000 band energies (ev):
KS -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
KI -3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
KS highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
KI[2nd] highest occupied, lowest unoccupied level (ev): 5.6891 7.3195
====================================
STARTING BAND STRUCTURE INTERPOLATION
====================================
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
-6.3478 5.6891 5.6891 5.6891 9.1639 9.1639 9.1639 10.0548
KC interpolated eigenvalues at k= 0.0500 0.0000 0.0500
-6.3228 5.5733 5.6173 5.6173 9.0991 9.3772 9.3772 10.0614
KC interpolated eigenvalues at k= 0.1000 0.0000 0.1000
-6.2443 5.2312 5.4089 5.4089 8.9099 9.9888 9.9888 10.0666
KC interpolated eigenvalues at k= 0.1500 0.0000 0.1500
-6.1022 4.6788 5.0845 5.0845 8.6125 10.0320 10.9185 10.9185
KC interpolated eigenvalues at k= 0.2000 0.0000 0.2000
-5.8819 3.9415 4.6758 4.6758 8.2372 9.9102 12.0508 12.0508
KC interpolated eigenvalues at k= 0.2500 0.0000 0.2500
-5.5662 3.0531 4.2228 4.2228 7.8296 9.6642 13.2545 13.2545
KC interpolated eigenvalues at k= 0.3000 0.0000 0.3000
-5.1391 2.0534 3.7700 3.7700 7.4489 9.2833 14.4044 14.4044
KC interpolated eigenvalues at k= 0.3500 0.0000 0.3500
-4.5882 0.9864 3.3616 3.3616 7.1601 8.7926 15.3954 15.3954
KC interpolated eigenvalues at k= 0.4000 0.0000 0.4000
-3.9082 -0.1033 3.0376 3.0376 7.0220 8.2496 16.1506 16.1506
KC interpolated eigenvalues at k= 0.4500 0.0000 0.4500
-3.1019 -1.1724 2.8296 2.8296 7.0729 7.7322 16.6209 16.6209
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
-2.1824 -2.1824 2.7579 2.7579 7.3195 7.3195 16.7803 16.7803
KC interpolated eigenvalues at k= 0.5125 0.0250 0.5125
-2.1872 -2.1786 2.7530 2.7639 7.3186 7.3375 16.7634 16.7941
KC interpolated eigenvalues at k= 0.5250 0.0500 0.5250
-2.2018 -2.1670 2.7385 2.7816 7.3162 7.3909 16.7128 16.8347
KC interpolated eigenvalues at k= 0.5375 0.0750 0.5375
-2.2267 -2.1473 2.7157 2.8109 7.3132 7.4786 16.6292 16.8997
KC interpolated eigenvalues at k= 0.5500 0.1000 0.5500
-2.2629 -2.1187 2.6864 2.8514 7.3113 7.5987 16.5136 16.9854
KC interpolated eigenvalues at k= 0.5625 0.1250 0.5625
-2.3114 -2.0806 2.6532 2.9029 7.3122 7.7486 16.3673 17.0870
KC interpolated eigenvalues at k= 0.5750 0.1500 0.5750
-2.3737 -2.0318 2.6191 2.9646 7.3181 7.9251 16.1919 17.1986
KC interpolated eigenvalues at k= 0.5875 0.1750 0.5875
-2.4509 -1.9711 2.5873 3.0361 7.3307 8.1244 15.9896 17.3140
KC interpolated eigenvalues at k= 0.6000 0.2000 0.6000
-2.5441 -1.8973 2.5612 3.1165 7.3520 8.3423 15.7625 17.4264
KC interpolated eigenvalues at k= 0.6125 0.2250 0.6125
-2.6540 -1.8090 2.5439 3.2052 7.3834 8.5740 15.5133 17.5292
KC interpolated eigenvalues at k= 0.6250 0.2500 0.6250
-2.7809 -1.7048 2.5382 3.3011 7.4258 8.8148 15.2445 17.6158
KC interpolated eigenvalues at k= 0.3750 0.3750 0.7500
-2.7809 -1.7048 2.5382 3.3011 7.4258 8.8148 15.2445 17.6158
KC interpolated eigenvalues at k= 0.3375 0.3375 0.6750
-3.2552 -1.2847 2.6091 3.6234 7.6234 9.5413 14.3507 17.7198
KC interpolated eigenvalues at k= 0.3000 0.3000 0.6000
-3.8288 -0.6842 2.8246 3.9767 7.9176 10.1732 13.3885 17.4927
KC interpolated eigenvalues at k= 0.2625 0.2625 0.5250
-4.4283 0.1026 3.1679 4.3349 8.2773 10.6047 12.4354 16.8664
KC interpolated eigenvalues at k= 0.2250 0.2250 0.4500
-4.9846 1.0518 3.6026 4.6750 8.6599 10.7764 11.5562 15.8498
KC interpolated eigenvalues at k= 0.1875 0.1875 0.3750
-5.4522 2.1070 4.0861 4.9788 9.0237 10.6862 10.7972 14.5296
KC interpolated eigenvalues at k= 0.1500 0.1500 0.3000
-5.8121 3.1829 4.5733 5.2340 9.3353 10.1834 10.3876 13.0579
KC interpolated eigenvalues at k= 0.1125 0.1125 0.2250
-6.0668 4.1766 5.0181 5.4340 9.5676 9.7217 9.9765 11.6332
KC interpolated eigenvalues at k= 0.0750 0.0750 0.1500
-6.2302 4.9818 5.3760 5.5763 9.4057 9.5684 9.6624 10.5052
KC interpolated eigenvalues at k= 0.0375 0.0375 0.0750
-6.3196 5.5068 5.6085 5.6610 9.2233 9.2719 9.3861 10.0806
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
-6.3478 5.6891 5.6891 5.6891 9.1639 9.1639 9.1639 10.0548
KC interpolated eigenvalues at k= 0.0500 0.0500 0.0500
-6.3291 5.5552 5.6588 5.6588 9.2434 9.2434 9.2686 10.0695
KC interpolated eigenvalues at k= 0.1000 0.1000 0.1000
-6.2707 5.1625 5.5708 5.5708 9.4399 9.4742 9.4742 10.2447
KC interpolated eigenvalues at k= 0.1500 0.1500 0.1500
-6.1663 4.5373 5.4338 5.4338 9.4077 9.8337 9.8337 10.8166
KC interpolated eigenvalues at k= 0.2000 0.2000 0.2000
-6.0061 3.7210 5.2612 5.2612 9.2303 10.2867 10.2867 11.6741
KC interpolated eigenvalues at k= 0.2500 0.2500 0.2500
-5.7790 2.7665 5.0699 5.0699 8.9994 10.7889 10.7889 12.6590
KC interpolated eigenvalues at k= 0.3000 0.3000 0.3000
-5.4748 1.7350 4.8785 4.8785 8.7584 11.2910 11.2910 13.6540
KC interpolated eigenvalues at k= 0.3500 0.3500 0.3500
-5.0905 0.6945 4.7059 4.7059 8.5374 11.7440 11.7440 14.5551
KC interpolated eigenvalues at k= 0.4000 0.4000 0.4000
-4.6431 -0.2736 4.5689 4.5689 8.3608 12.1035 12.1035 15.2714
KC interpolated eigenvalues at k= 0.4500 0.4500 0.4500
-4.2075 -1.0435 4.4809 4.4809 8.2470 12.3343 12.3343 15.7318
KC interpolated eigenvalues at k= 0.5000 0.5000 0.5000
-3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
KC interpolated eigenvalues at k= 0.5000 0.4750 0.5250
-3.9845 -1.3570 4.3934 4.4248 8.1996 12.2521 12.4742 16.0099
KC interpolated eigenvalues at k= 0.5000 0.4500 0.5500
-3.9448 -1.3243 4.2277 4.3484 8.1731 11.8336 12.6558 16.3020
KC interpolated eigenvalues at k= 0.5000 0.4250 0.5750
-3.8747 -1.2792 3.9717 4.2253 8.1243 11.2764 12.9576 16.6508
KC interpolated eigenvalues at k= 0.5000 0.4000 0.6000
-3.7691 -1.2369 3.6554 4.0611 8.0541 10.6681 13.3709 16.9723
KC interpolated eigenvalues at k= 0.5000 0.3750 0.6250
-3.6222 -1.2203 3.3204 3.8637 7.9712 10.0639 13.8764 17.2163
KC interpolated eigenvalues at k= 0.5000 0.3500 0.6500
-3.4288 -1.2581 3.0170 3.6427 7.8922 9.4998 14.4449 17.3532
KC interpolated eigenvalues at k= 0.5000 0.3250 0.6750
-3.1862 -1.3776 2.7944 3.4097 7.8381 9.0008 15.0412 17.3663
KC interpolated eigenvalues at k= 0.5000 0.3000 0.7000
-2.8966 -1.5906 2.6849 3.1785 7.8303 8.5838 15.6281 17.2488
KC interpolated eigenvalues at k= 0.5000 0.2750 0.7250
-2.5688 -1.8830 2.6920 2.9665 7.8885 8.2585 16.1704 17.0023
KC interpolated eigenvalues at k= 0.5000 0.2500 0.7500
-2.2213 -2.2213 2.7954 2.7954 8.0273 8.0285 16.6362 16.6375
KC interpolated eigenvalues at k= 0.5000 0.2250 0.7250
-2.2203 -2.2203 2.7945 2.7945 8.0095 8.0107 16.6403 16.6415
KC interpolated eigenvalues at k= 0.5000 0.2000 0.7000
-2.2176 -2.2176 2.7919 2.7919 7.9579 7.9590 16.6518 16.6529
KC interpolated eigenvalues at k= 0.5000 0.1750 0.6750
-2.2133 -2.2133 2.7877 2.7877 7.8780 7.8790 16.6693 16.6703
KC interpolated eigenvalues at k= 0.5000 0.1500 0.6500
-2.2079 -2.2079 2.7825 2.7825 7.7782 7.7790 16.6906 16.6914
KC interpolated eigenvalues at k= 0.5000 0.1250 0.6250
-2.2019 -2.2019 2.7768 2.7768 7.6684 7.6690 16.7133 16.7139
KC interpolated eigenvalues at k= 0.5000 0.1000 0.6000
-2.1959 -2.1959 2.7710 2.7710 7.5596 7.5600 16.7350 16.7354
KC interpolated eigenvalues at k= 0.5000 0.0750 0.5750
-2.1905 -2.1905 2.7657 2.7657 7.4622 7.4625 16.7538 16.7540
KC interpolated eigenvalues at k= 0.5000 0.0500 0.5500
-2.1862 -2.1862 2.7616 2.7616 7.3855 7.3856 16.7682 16.7683
KC interpolated eigenvalues at k= 0.5000 0.0250 0.5250
-2.1834 -2.1834 2.7589 2.7589 7.3364 7.3364 16.7772 16.7772
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
-2.1824 -2.1824 2.7579 2.7579 7.3195 7.3195 16.7803 16.7803
ENDING BAND STRUCTURE INTERPOLATION
Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/Si_kcw.save/
KCW : 0.18s CPU 0.26s WALL
INITIALIZATION:
init_vloc : 0.00s CPU 0.00s 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 ( 18 calls)
ffts : 0.04s CPU 0.05s WALL ( 448 calls)
fftw : 0.01s CPU 0.01s WALL ( 128 calls)
davcio : 0.01s CPU 0.02s WALL ( 72 calls)
KCW : 0.18s CPU 0.26s WALL
This run was terminated on: 13: 3:55 2Sep2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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