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quantum-espresso/KCW/examples/example02/reference/h2o.kcw-ham.out

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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)
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Program KCW v.7.3.1 starts on 26Sep2024 at 13:25:49
Git branch: Bugfix_KCW_GGA
Last git commit: 75ec5c1ab7190a1d47d8f63bd021011583b45e86-dirty
Last git commit date: Wed Sep 25 16:48:17 2024 +0200
Last git commit subject: Update exmaple02. Use LDA pseudos and functional.
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
3217 MiB available memory on the printing compute node when the environment starts
KCW INPUT SUMMARY
============================================
CONTROL
# title =KCW H2O KI hamilto
# out_dir =/home/nicola/CODES
# prefix = h2o
# calculation = ham
# kcw_iverbosity = 1
# kcw_at_ks = T
# MP grid = 1 1 1
# spin_component = 1
# homo_only = F
# read_unitary_matrix = F
# check_ks = F
# l_vcut = F
# assume_isolated = mt
# io_sp = F
# io_real_space = F
HAM
# qp_symm = F
# kipz_corr = F
# MP grid = 1 1 1
# do_bands = F
# use_ws_distance = F
# write_hr = T
# l_alpha_corr = F
# on_site_only = F
============================================
INFO: Reading pwscf data
Reading xml data from directory:
/home/nicola/CODES/q-e-kcw/tempdir/h2o.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 975 975 244 44983 44983 5620
Max 977 977 245 44984 44984 5623
Sum 3905 3905 979 179933 179933 22489
Using Slab Decomposition
Check: negative core charge= -0.000035
Reading collected, re-writing distributed wavefunctions
INFO: total number of primitive cell 1
READING SCREENING PARAMETERS
INFO: alphas read from:/home/nicola/CODES/q-e-kcw/tempdir/kcw/h2o.alpha.dat
iwann = 1 alpha = 0.63566335
iwann = 2 alpha = 0.70868989
iwann = 3 alpha = 0.64498743
iwann = 4 alpha = 0.63456448
iwann = 5 alpha = 0.94666509
iwann = 6 alpha = 0.88359511
iwann = 7 alpha = 0.90583633
iwann = 8 alpha = 1.01558009
INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
INFO: Coulomb kernel treated according to MT scheme
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]
==============================================================================
INFO: total number of wannier to compute 8 from 1 to 8
INFO: PREPARING THE KCW CALCULATION ... DONE
INFO: KC SCALAR TERM CALCULATION ... START
INFO: KC SCALAR TERM CALCULATION ... END
INFO: debug_nc = T Note: the k-q formula will be used.
INFO: KI[2nd] HAMILTONIAN CALCULATION ik= 1 ...
INFO: Mapping also k-q -> p in 1BZ DONE
INFO: Map k+q -> p in 1BZ DONE
k = 0.0000 0.0000 0.0000 band energies (ev):
KS -25.4754 -13.3483 -9.4516 -7.3908 -1.5378 0.0879 0.1858 0.6870
KI -31.5892 -19.0673 -15.0006 -12.8315 -0.9804 0.0010 0.6020 1.3658
KS highest occupied, lowest unoccupied level (ev): -7.3908 -1.5378
KI[2nd] highest occupied, lowest unoccupied level (ev): -12.8315 -0.9804
INFO: KI calcualtion: Full Hamiltonian ...
INFO: Map k+q -> p in 1BZ DONE
self_hatree 1 1 -0.76908198
KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.76908198 -9.52899993 -8.11277548 -1.48354159
orbital 1 spin 1 uKI_diag -0.70176483 Ry rKI_diag -0.44608618 Ry alpha= 0.63566335
self_hatree 2 1 -0.66823847
KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.66823847 -9.52899993 -8.29668378 -1.31689705
orbital 2 spin 1 uKI_diag -0.58365756 Ry rKI_diag -0.41363221 Ry alpha= 0.70868989
self_hatree 3 1 -0.71631749
KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.71631749 -9.52899993 -8.28401451 -1.34273725
orbital 3 spin 1 uKI_diag -0.61856566 Ry rKI_diag -0.39896707 Ry alpha= 0.64498743
self_hatree 4 1 -0.71295393
KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.71295393 -9.52899993 -8.26927972 -1.35414840
orbital 4 spin 1 uKI_diag -0.61852574 Ry rKI_diag -0.39249446 Ry alpha= 0.63456448
self_hatree 5 1 -0.16383639
KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.16383639 -9.52899993 -9.78294489 -0.21817552
orbital 5 spin 1 uKI_diag 0.12806695 Ry rKI_diag 0.12123651 Ry alpha= 0.94666509
self_hatree 6 1 -0.16194873
KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.16194873 -9.52899993 -9.81560523 -0.23592217
orbital 6 spin 1 uKI_diag 0.11126560 Ry rKI_diag 0.09831374 Ry alpha= 0.88359511
self_hatree 7 1 -0.15949731
KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.15949731 -9.52899993 -9.76771161 -0.18623366
orbital 7 spin 1 uKI_diag 0.10701928 Ry rKI_diag 0.09694195 Ry alpha= 0.90583633
self_hatree 8 1 -0.15737641
KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.15737641 -9.52899993 -9.72224773 -0.12833218
orbital 8 spin 1 uKI_diag 0.09246079 Ry rKI_diag 0.09390133 Ry alpha= 1.01558009
INFO: KI calcualtion: Full Hamiltonian ... DONE
DATA: Empty states spectrum as a function of the # of orbitals
1 0.1117
2 0.0238 1.5134
3 0.0238 1.5047 1.5134
4 0.0238 1.4870 1.5047 1.9910
KI[Full] -31.5447 -18.9761 -14.8799 -12.7310 0.0238 1.4870 1.5047 1.9910
KI[Pert] -31.5447 -18.9761 -14.8799 -12.7310 0.1117 1.4255 1.5047 1.9646
KI[pert] highest occupied, lowest unoccupied level (ev): -12.7310 0.1117
KI[full] highest occupied, lowest unoccupied level (ev): -12.7310 0.0238
Writing all to output data dir /home/nicola/CODES/q-e-kcw/tempdir/h2o_kcw.save/ :
XML data file, pseudopotentials, collected wavefunctions
KCW : 1.71s CPU 1.83s WALL
INITIALIZATION:
map : 0.00s CPU 0.00s WALL ( 2 calls)
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
h_psi : 0.04s CPU 0.05s WALL ( 2 calls)
h_psi : 0.04s CPU 0.05s WALL ( 2 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 2 calls)
fft : 0.41s CPU 0.42s WALL ( 22 calls)
ffts : 0.25s CPU 0.26s WALL ( 144 calls)
fftw : 0.06s CPU 0.06s WALL ( 62 calls)
davcio : 0.00s CPU 0.03s WALL ( 13 calls)
KCW : 1.71s CPU 1.88s WALL
This run was terminated on: 13:25:51 26Sep2024
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JOB DONE.
=------------------------------------------------------------------------------=
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