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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.7.4 starts on 6Feb2025 at 16:32:19
Git branch: SAWFinDEV
Last git commit: 9ade76a4decd37fd9abb92f7cbb03e68d8aede0d
Last git commit date: Thu Feb 6 13:38:09 2025 +0100
Last git commit subject: Merge branch 'KCW_symrho_G' of gitlab.com:ncolonna
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
205950 MiB available memory on the printing compute node when the environment starts
KCW INPUT SUMMARY
============================================
CONTROL
# title = KI Silicon
# out_dir = ./out/
# prefix = Si
# calculation = ham
# 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
# io_real_space = F
# irr_bz = F
# use_wct = F
WANNIER
# seedname = Si
# num_wann_occ = 4
# have_empty = F
# has_disentangle = F
# 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:
./out/Si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 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 295 295 91 3287 3287 609
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
INFO: total number of primitive cell 8
READING SCREENING PARAMETERS
INFO: alphas read from:./out/kcw/Si.alpha.dat
iwann = 1 alpha = 0.40151881
iwann = 2 alpha = 0.40151881
iwann = 3 alpha = 0.40151881
iwann = 4 alpha = 0.40151881
INFO: Buffer for KS wfcs, OPENED
INFO: total number of Wannier functions 4
INFO: Unitary matrix, READ from file
INFO: Buffer for WFs, OPENED
INFO: Buffer for WF rho, OPENED
INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
KS Hamiltonian calculation at k= 0.0000 0.0000 0.0000 ... DONE
WANN -5.6677 6.3478 6.3478 6.3478
PWSCF -5.6677 6.3478 6.3478 6.3478
KS Hamiltonian calculation at k= -0.5000 0.5000 -0.5000 ... DONE
WANN -3.2900 -0.7399 5.1127 5.1127
PWSCF -3.2900 -0.7399 5.1127 5.1127
KS Hamiltonian calculation at k= 0.5000 0.5000 0.5000 ... DONE
WANN -3.2900 -0.7399 5.1127 5.1127
PWSCF -3.2900 -0.7399 5.1127 5.1127
KS Hamiltonian calculation at k= 0.0000 1.0000 0.0000 ... DONE
WANN -1.4879 -1.4879 3.4057 3.4057
PWSCF -1.4879 -1.4879 3.4057 3.4057
KS Hamiltonian calculation at k= -0.5000 -0.5000 0.5000 ... DONE
WANN -3.2900 -0.7399 5.1127 5.1127
PWSCF -3.2900 -0.7399 5.1127 5.1127
KS Hamiltonian calculation at k= -1.0000 0.0000 0.0000 ... DONE
WANN -1.4879 -1.4879 3.4057 3.4057
PWSCF -1.4879 -1.4879 3.4057 3.4057
KS Hamiltonian calculation at k= 0.0000 0.0000 1.0000 ... DONE
WANN -1.4879 -1.4879 3.4057 3.4057
PWSCF -1.4879 -1.4879 3.4057 3.4057
KS Hamiltonian calculation at k= -0.5000 0.5000 0.5000 ... DONE
WANN -3.2900 -0.7399 5.1127 5.1127
PWSCF -3.2900 -0.7399 5.1127 5.1127
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 4 from 1 to 4
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 -5.6677 6.3478 6.3478 6.3478
KI -6.9451 5.0704 5.0704 5.0704
k =-0.5000 0.5000-0.5000 band energies (ev):
KS -3.2900 -0.7399 5.1127 5.1127
KI -4.5674 -2.0172 3.8353 3.8353
k = 0.5000 0.5000 0.5000 band energies (ev):
KS -3.2900 -0.7399 5.1127 5.1127
KI -4.5674 -2.0172 3.8353 3.8353
k = 0.0000 1.0000 0.0000 band energies (ev):
KS -1.4879 -1.4879 3.4057 3.4057
KI -2.7652 -2.7652 2.1284 2.1284
k =-0.5000-0.5000 0.5000 band energies (ev):
KS -3.2900 -0.7399 5.1127 5.1127
KI -4.5674 -2.0172 3.8353 3.8353
k =-1.0000 0.0000 0.0000 band energies (ev):
KS -1.4879 -1.4879 3.4057 3.4057
KI -2.7652 -2.7652 2.1284 2.1284
k = 0.0000 0.0000 1.0000 band energies (ev):
KS -1.4879 -1.4879 3.4057 3.4057
KI -2.7652 -2.7652 2.1284 2.1284
k =-0.5000 0.5000 0.5000 band energies (ev):
KS -3.2900 -0.7399 5.1127 5.1127
KI -4.5674 -2.0172 3.8353 3.8353
KS highest occupied level (ev): 6.3478
KI[2nd] highest occupied level (ev): 5.0704
====================================
STARTING BAND STRUCTURE INTERPOLATION
====================================
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
-6.9451 5.0704 5.0704 5.0704
KC interpolated eigenvalues at k= 0.0500 0.0000 0.0500
-6.9197 4.9552 4.9982 4.9982
KC interpolated eigenvalues at k= 0.1000 0.0000 0.1000
-6.8400 4.6148 4.7888 4.7888
KC interpolated eigenvalues at k= 0.1500 0.0000 0.1500
-6.6962 4.0653 4.4627 4.4627
KC interpolated eigenvalues at k= 0.2000 0.0000 0.2000
-6.4734 3.3319 4.0521 4.0521
KC interpolated eigenvalues at k= 0.2500 0.0000 0.2500
-6.1549 2.4482 3.5973 3.5973
KC interpolated eigenvalues at k= 0.3000 0.0000 0.3000
-5.7250 1.4538 3.1429 3.1429
KC interpolated eigenvalues at k= 0.3500 0.0000 0.3500
-5.1718 0.3921 2.7334 2.7334
KC interpolated eigenvalues at k= 0.4000 0.0000 0.4000
-4.4902 -0.6927 2.4086 2.4086
KC interpolated eigenvalues at k= 0.4500 0.0000 0.4500
-3.6836 -1.7578 2.2002 2.2002
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
-2.7652 -2.7652 2.1284 2.1284
KC interpolated eigenvalues at k= 0.5125 0.0250 0.5125
-2.7699 -2.7616 2.1233 2.1344
KC interpolated eigenvalues at k= 0.5250 0.0500 0.5250
-2.7842 -2.7504 2.1084 2.1523
KC interpolated eigenvalues at k= 0.5375 0.0750 0.5375
-2.8086 -2.7313 2.0850 2.1820
KC interpolated eigenvalues at k= 0.5500 0.1000 0.5500
-2.8441 -2.7037 2.0550 2.2231
KC interpolated eigenvalues at k= 0.5625 0.1250 0.5625
-2.8919 -2.6667 2.0209 2.2752
KC interpolated eigenvalues at k= 0.5750 0.1500 0.5750
-2.9533 -2.6192 1.9859 2.3378
KC interpolated eigenvalues at k= 0.5875 0.1750 0.5875
-3.0297 -2.5601 1.9531 2.4101
KC interpolated eigenvalues at k= 0.6000 0.2000 0.6000
-3.1222 -2.4880 1.9261 2.4915
KC interpolated eigenvalues at k= 0.6125 0.2250 0.6125
-3.2317 -2.4016 1.9081 2.5812
KC interpolated eigenvalues at k= 0.6250 0.2500 0.6250
-3.3582 -2.2994 1.9018 2.6782
KC interpolated eigenvalues at k= 0.3750 0.3750 0.7500
-3.3582 -2.2994 1.9018 2.6782
KC interpolated eigenvalues at k= 0.3375 0.3375 0.6750
-3.8329 -1.8856 1.9726 3.0038
KC interpolated eigenvalues at k= 0.3000 0.3000 0.6000
-4.4087 -1.2913 2.1896 3.3601
KC interpolated eigenvalues at k= 0.2625 0.2625 0.5250
-5.0113 -0.5098 2.5355 3.7205
KC interpolated eigenvalues at k= 0.2250 0.2250 0.4500
-5.5707 0.4355 2.9729 4.0617
KC interpolated eigenvalues at k= 0.1875 0.1875 0.3750
-6.0411 1.4882 3.4590 4.3655
KC interpolated eigenvalues at k= 0.1500 0.1500 0.3000
-6.4037 2.5631 3.9487 4.6198
KC interpolated eigenvalues at k= 0.1125 0.1125 0.2250
-6.6606 3.5567 4.3958 4.8184
KC interpolated eigenvalues at k= 0.0750 0.0750 0.1500
-6.8259 4.3624 4.7556 4.9592
KC interpolated eigenvalues at k= 0.0375 0.0375 0.0750
-6.9165 4.8879 4.9894 5.0428
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
-6.9451 5.0704 5.0704 5.0704
KC interpolated eigenvalues at k= 0.0500 0.0500 0.0500
-6.9261 4.9362 5.0402 5.0402
KC interpolated eigenvalues at k= 0.1000 0.1000 0.1000
-6.8669 4.5425 4.9525 4.9525
KC interpolated eigenvalues at k= 0.1500 0.1500 0.1500
-6.7613 3.9159 4.8159 4.8159
KC interpolated eigenvalues at k= 0.2000 0.2000 0.2000
-6.5996 3.0977 4.6437 4.6437
KC interpolated eigenvalues at k= 0.2500 0.2500 0.2500
-6.3707 2.1410 4.4529 4.4529
KC interpolated eigenvalues at k= 0.3000 0.3000 0.3000
-6.0645 1.1071 4.2620 4.2620
KC interpolated eigenvalues at k= 0.3500 0.3500 0.3500
-5.6776 0.0637 4.0899 4.0899
KC interpolated eigenvalues at k= 0.4000 0.4000 0.4000
-5.2259 -0.9090 3.9533 3.9533
KC interpolated eigenvalues at k= 0.4500 0.4500 0.4500
-4.7832 -1.6862 3.8655 3.8655
KC interpolated eigenvalues at k= 0.5000 0.5000 0.5000
-4.5674 -2.0172 3.8353 3.8353
KC interpolated eigenvalues at k= 0.5000 0.4750 0.5250
-4.5547 -2.0043 3.7777 3.8093
KC interpolated eigenvalues at k= 0.5000 0.4500 0.5500
-4.5153 -1.9684 3.6110 3.7326
KC interpolated eigenvalues at k= 0.5000 0.4250 0.5750
-4.4459 -1.9180 3.3531 3.6088
KC interpolated eigenvalues at k= 0.5000 0.4000 0.6000
-4.3412 -1.8686 3.0341 3.4436
KC interpolated eigenvalues at k= 0.5000 0.3750 0.6250
-4.1955 -1.8430 2.6956 3.2448
KC interpolated eigenvalues at k= 0.5000 0.3500 0.6500
-4.0035 -1.8708 2.3882 3.0220
KC interpolated eigenvalues at k= 0.5000 0.3250 0.6750
-3.7627 -1.9804 2.1622 2.7868
KC interpolated eigenvalues at k= 0.5000 0.3000 0.7000
-3.4750 -2.1851 2.0510 2.5529
KC interpolated eigenvalues at k= 0.5000 0.2750 0.7250
-3.1496 -2.4712 2.0585 2.3380
KC interpolated eigenvalues at k= 0.5000 0.2500 0.7500
-2.8051 -2.8051 2.1640 2.1640
KC interpolated eigenvalues at k= 0.5000 0.2250 0.7250
-2.8042 -2.8042 2.1632 2.1632
KC interpolated eigenvalues at k= 0.5000 0.2000 0.7000
-2.8013 -2.8013 2.1607 2.1607
KC interpolated eigenvalues at k= 0.5000 0.1750 0.6750
-2.7970 -2.7970 2.1567 2.1567
KC interpolated eigenvalues at k= 0.5000 0.1500 0.6500
-2.7914 -2.7914 2.1518 2.1518
KC interpolated eigenvalues at k= 0.5000 0.1250 0.6250
-2.7853 -2.7853 2.1463 2.1463
KC interpolated eigenvalues at k= 0.5000 0.1000 0.6000
-2.7791 -2.7791 2.1408 2.1408
KC interpolated eigenvalues at k= 0.5000 0.0750 0.5750
-2.7735 -2.7735 2.1358 2.1358
KC interpolated eigenvalues at k= 0.5000 0.0500 0.5500
-2.7691 -2.7691 2.1318 2.1318
KC interpolated eigenvalues at k= 0.5000 0.0250 0.5250
-2.7662 -2.7662 2.1292 2.1292
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
-2.7652 -2.7652 2.1284 2.1284
ENDING BAND STRUCTURE INTERPOLATION
Writing all to output data dir ./out/Si_kcw.save/ :
XML data file, pseudopotentials, collected wavefunctions
KCW : 0.07s CPU 0.08s 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 : 0.00s 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 ( 3 calls)
ffts : 0.01s CPU 0.01s WALL ( 192 calls)
fftw : 0.00s CPU 0.00s WALL ( 64 calls)
davcio : 0.00s CPU 0.01s WALL ( 56 calls)
KCW : 0.07s CPU 0.09s WALL
This run was terminated on: 16:32:19 6Feb2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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