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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)
=--------------------------------------------------------------------------------=
Program KCW v.7.1 starts on 16Feb2024 at 15:24:16
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
5033 MiB available memory on the printing compute node when the environment starts
KCW INPUT SUMMARY
============================================
CONTROL
# title = KI Silicon
# out_dir = ./out/
# prefix = Si_nc
# 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
WANNIER
# seedname = Si_nc
# num_wann_occ = 8
# 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_nc.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
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
Message from routine kcw_readin:
Non-collinear KCW calculation.
INFO: total number of primitive cell 8
READING SCREENING PARAMETERS
INFO: alphas read from:./out/kcw/Si_nc.alpha.dat
iwann = 1 alpha = 0.30559059
iwann = 2 alpha = 0.30559059
iwann = 3 alpha = 0.30559059
iwann = 4 alpha = 0.30559059
iwann = 5 alpha = 0.30559059
iwann = 6 alpha = 0.30559059
iwann = 7 alpha = 0.30559059
iwann = 8 alpha = 0.30559059
INFO: Buffer for KS wfcs, OPENED
INFO: total number of Wannier functions 8
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 -5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
PWSCF -5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
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
PWSCF -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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
PWSCF -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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
PWSCF -1.5309 -1.5309 -1.5308 -1.5308 3.4057 3.4057 3.4058 3.4058
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
PWSCF -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
KS Hamiltonian calculation at k= -1.0000 0.0000 0.0000 ... DONE
WANN -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
PWSCF -1.5309 -1.5309 -1.5308 -1.5308 3.4057 3.4057 3.4058 3.4058
KS Hamiltonian calculation at k= 0.0000 0.0000 1.0000 ... DONE
WANN -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
PWSCF -1.5309 -1.5309 -1.5308 -1.5308 3.4057 3.4057 3.4058 3.4058
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
PWSCF -3.3364 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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
INFO: DEBUG BEYOND 2ND-ORDER ALPHA NC
-0.209771 0.000000 -0.272873 0.000000 0.126204 0.000000
-0.209772 0.000000 -0.272874 0.000000 0.126205 0.000000
-0.209771 -0.000000 -0.272874 -0.000000 0.126205 -0.000000
-0.209771 0.000000 -0.272873 0.000000 0.126205 0.000000
-0.209771 0.000000 -0.272873 0.000000 0.126205 0.000000
-0.209771 -0.000000 -0.272874 -0.000000 0.126205 -0.000000
-0.209771 0.000000 -0.272873 0.000000 0.126205 0.000000
-0.209771 -0.000000 -0.272874 -0.000000 0.126205 -0.000000
------------
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] = -0.000001 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] = -0.000001 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] = 0.999997 -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] = 0.000001 -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] = 0.000001 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] = -0.999997 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] = 0.000000 -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] = -0.000001 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] = 0.999997 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] = -0.000000 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] = 0.000001 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] = -0.999997 -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] = -0.000000 -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] = 0.000001 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] = 0.999997 -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] = 0.000000 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] = -0.000001 -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] = -0.999997 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] = 0.000001 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] = 0.000000 -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] = 0.999997 -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] = -0.000001 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] = -0.000000 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] = -0.999997 0.000000
iwann= 8 ipol= 4 int Im[rho_wann[ipol](r)] = -0.000000
k = 0.0000 0.0000 0.0000 band energies (ev):
KS -5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
KI -6.5769 -6.5769 5.4393 5.4393 5.4889 5.4889 5.4889 5.4889
k =-0.5000 0.5000-0.5000 band energies (ev):
KS -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
KI -4.2085 -4.2085 -1.6323 -1.6323 4.2221 4.2221 4.2548 4.2548
k = 0.5000 0.5000 0.5000 band energies (ev):
KS -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
KI -4.2085 -4.2085 -1.6323 -1.6323 4.2221 4.2221 4.2548 4.2548
k = 0.0000 1.0000 0.0000 band energies (ev):
KS -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
KI -2.4030 -2.4030 -2.4030 -2.4030 2.5336 2.5336 2.5336 2.5336
k =-0.5000-0.5000 0.5000 band energies (ev):
KS -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
KI -4.2085 -4.2085 -1.6323 -1.6323 4.2221 4.2221 4.2548 4.2548
k =-1.0000 0.0000 0.0000 band energies (ev):
KS -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
KI -2.4030 -2.4030 -2.4030 -2.4030 2.5336 2.5336 2.5336 2.5336
k = 0.0000 0.0000 1.0000 band energies (ev):
KS -1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
KI -2.4030 -2.4030 -2.4030 -2.4030 2.5336 2.5336 2.5336 2.5336
k =-0.5000 0.5000 0.5000 band energies (ev):
KS -3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
KI -4.2085 -4.2085 -1.6323 -1.6323 4.2221 4.2221 4.2548 4.2548
KS highest occupied level (ev): 6.3611
KI[2nd] highest occupied level (ev): 5.4889
====================================
STARTING BAND STRUCTURE INTERPOLATION
====================================
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
-6.5769 -6.5769 5.4393 5.4393 5.4889 5.4889 5.4889 5.4889
KC interpolated eigenvalues at k= 0.0500 0.0000 0.0500
-6.5518 -6.5518 5.3433 5.3433 5.3971 5.3971 5.4166 5.4166
KC interpolated eigenvalues at k= 0.1000 0.0000 0.1000
-6.4730 -6.4730 5.0109 5.0109 5.1785 5.1785 5.2068 5.2068
KC interpolated eigenvalues at k= 0.1500 0.0000 0.1500
-6.3304 -6.3304 4.4597 4.4597 4.8521 4.8521 4.8802 4.8802
KC interpolated eigenvalues at k= 0.2000 0.0000 0.2000
-6.1093 -6.1093 3.7225 3.7225 4.4428 4.4428 4.4688 4.4688
KC interpolated eigenvalues at k= 0.2500 0.0000 0.2500
-5.7926 -5.7926 2.8338 2.8338 3.9901 3.9901 4.0128 4.0128
KC interpolated eigenvalues at k= 0.3000 0.0000 0.3000
-5.3642 -5.3642 1.8339 1.8339 3.5380 3.5380 3.5569 3.5569
KC interpolated eigenvalues at k= 0.3500 0.0000 0.3500
-4.8121 -4.8121 0.7667 0.7667 3.1310 3.1310 3.1455 3.1455
KC interpolated eigenvalues at k= 0.4000 0.0000 0.4000
-4.1307 -4.1307 -0.3231 -0.3231 2.8087 2.8087 2.8186 2.8186
KC interpolated eigenvalues at k= 0.4500 0.0000 0.4500
-3.3233 -3.3233 -1.3924 -1.3924 2.6028 2.6028 2.6078 2.6078
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
-2.4030 -2.4030 -2.4030 -2.4030 2.5336 2.5336 2.5336 2.5336
KC interpolated eigenvalues at k= 0.5125 0.0250 0.5125
-2.4077 -2.4077 -2.3993 -2.3993 2.5284 2.5284 2.5396 2.5396
KC interpolated eigenvalues at k= 0.5250 0.0500 0.5250
-2.4221 -2.4221 -2.3880 -2.3880 2.5136 2.5136 2.5576 2.5576
KC interpolated eigenvalues at k= 0.5375 0.0750 0.5375
-2.4466 -2.4466 -2.3686 -2.3686 2.4903 2.4903 2.5872 2.5872
KC interpolated eigenvalues at k= 0.5500 0.1000 0.5500
-2.4823 -2.4823 -2.3407 -2.3407 2.4604 2.4604 2.6282 2.6282
KC interpolated eigenvalues at k= 0.5625 0.1250 0.5625
-2.5304 -2.5304 -2.3033 -2.3033 2.4265 2.4265 2.6802 2.6802
KC interpolated eigenvalues at k= 0.5750 0.1500 0.5750
-2.5921 -2.5921 -2.2553 -2.2553 2.3915 2.3915 2.7427 2.7427
KC interpolated eigenvalues at k= 0.5875 0.1750 0.5875
-2.6687 -2.6687 -2.1956 -2.1956 2.3589 2.3589 2.8149 2.8149
KC interpolated eigenvalues at k= 0.6000 0.2000 0.6000
-2.7615 -2.7615 -2.1228 -2.1228 2.3320 2.3320 2.8962 2.8962
KC interpolated eigenvalues at k= 0.6125 0.2250 0.6125
-2.8712 -2.8712 -2.0356 -2.0356 2.3141 2.3141 2.9857 2.9857
KC interpolated eigenvalues at k= 0.6250 0.2500 0.6250
-2.9979 -2.9979 -1.9326 -1.9326 2.3078 2.3078 3.0826 3.0826
KC interpolated eigenvalues at k= 0.3750 0.3750 0.7500
-2.9979 -2.9979 -1.9326 -1.9326 2.3078 2.3079 3.0826 3.0826
KC interpolated eigenvalues at k= 0.3375 0.3375 0.6750
-3.4730 -3.4730 -1.5157 -1.5157 2.3784 2.3784 3.4077 3.4077
KC interpolated eigenvalues at k= 0.3000 0.3000 0.6000
-4.0486 -4.0486 -0.9175 -0.9175 2.5951 2.5951 3.7635 3.7635
KC interpolated eigenvalues at k= 0.2625 0.2625 0.5250
-4.6507 -4.6506 -0.1317 -0.1316 2.9405 2.9405 4.1235 4.1235
KC interpolated eigenvalues at k= 0.2250 0.2250 0.4500
-5.2093 -5.2092 0.8183 0.8183 3.3774 3.3775 4.4643 4.4643
KC interpolated eigenvalues at k= 0.1875 0.1875 0.3750
-5.6785 -5.6785 1.8757 1.8757 3.8630 3.8630 4.7679 4.7679
KC interpolated eigenvalues at k= 0.1500 0.1500 0.3000
-6.0396 -6.0396 2.9551 2.9551 4.3520 4.3520 5.0223 5.0223
KC interpolated eigenvalues at k= 0.1125 0.1125 0.2250
-6.2950 -6.2950 3.9525 3.9525 4.7984 4.7984 5.2211 5.2211
KC interpolated eigenvalues at k= 0.0750 0.0750 0.1500
-6.4589 -6.4589 4.7607 4.7607 5.1574 5.1574 5.3627 5.3627
KC interpolated eigenvalues at k= 0.0375 0.0375 0.0750
-6.5486 -6.5486 5.2845 5.2845 5.3906 5.3906 5.4502 5.4502
KC interpolated eigenvalues at k= 0.0000 0.0000 0.0000
-6.5769 -6.5769 5.4393 5.4393 5.4889 5.4889 5.4889 5.4889
KC interpolated eigenvalues at k= 0.0500 0.0500 0.0500
-6.5581 -6.5581 5.3320 5.3320 5.4313 5.4313 5.4587 5.4587
KC interpolated eigenvalues at k= 0.1000 0.1000 0.1000
-6.4995 -6.4995 4.9416 4.9416 5.3393 5.3393 5.3711 5.3711
KC interpolated eigenvalues at k= 0.1500 0.1500 0.1500
-6.3948 -6.3948 4.3137 4.3137 5.2020 5.2020 5.2345 5.2345
KC interpolated eigenvalues at k= 0.2000 0.2000 0.2000
-6.2343 -6.2343 3.4932 3.4932 5.0298 5.0298 5.0625 5.0625
KC interpolated eigenvalues at k= 0.2500 0.2500 0.2500
-6.0065 -6.0065 2.5337 2.5337 4.8391 4.8391 4.8718 4.8718
KC interpolated eigenvalues at k= 0.3000 0.3000 0.3000
-5.7014 -5.7013 1.4968 1.4968 4.6484 4.6484 4.6811 4.6811
KC interpolated eigenvalues at k= 0.3500 0.3500 0.3500
-5.3153 -5.3153 0.4507 0.4507 4.4764 4.4764 4.5091 4.5091
KC interpolated eigenvalues at k= 0.4000 0.4000 0.4000
-4.8645 -4.8645 -0.5240 -0.5240 4.3399 4.3399 4.3726 4.3726
KC interpolated eigenvalues at k= 0.4500 0.4500 0.4500
-4.4232 -4.4232 -1.3017 -1.3017 4.2522 4.2523 4.2850 4.2850
KC interpolated eigenvalues at k= 0.5000 0.5000 0.5000
-4.2085 -4.2085 -1.6323 -1.6323 4.2221 4.2221 4.2548 4.2548
KC interpolated eigenvalues at k= 0.5000 0.4750 0.5250
-4.1958 -4.1958 -1.6197 -1.6197 4.1739 4.1739 4.2193 4.2193
KC interpolated eigenvalues at k= 0.5000 0.4500 0.5500
-4.1566 -4.1566 -1.5845 -1.5845 4.0119 4.0119 4.1378 4.1378
KC interpolated eigenvalues at k= 0.5000 0.4250 0.5750
-4.0872 -4.0872 -1.5356 -1.5356 3.7550 3.7550 4.0129 4.0129
KC interpolated eigenvalues at k= 0.5000 0.4000 0.6000
-3.9825 -3.9825 -1.4882 -1.4882 3.4365 3.4365 3.8475 3.8475
KC interpolated eigenvalues at k= 0.5000 0.3750 0.6250
-3.8367 -3.8367 -1.4655 -1.4655 3.0986 3.0986 3.6488 3.6488
KC interpolated eigenvalues at k= 0.5000 0.3500 0.6500
-3.6444 -3.6444 -1.4966 -1.4966 2.7921 2.7921 3.4261 3.4261
KC interpolated eigenvalues at k= 0.5000 0.3250 0.6750
-3.4031 -3.4031 -1.6098 -1.6098 2.5671 2.5671 3.1912 3.1912
KC interpolated eigenvalues at k= 0.5000 0.3000 0.7000
-3.1147 -3.1147 -1.8177 -1.8177 2.4565 2.4565 2.9577 2.9577
KC interpolated eigenvalues at k= 0.5000 0.2750 0.7250
-2.7882 -2.7882 -2.1065 -2.1065 2.4641 2.4641 2.7434 2.7434
KC interpolated eigenvalues at k= 0.5000 0.2500 0.7500
-2.4426 -2.4426 -2.4421 -2.4421 2.5611 2.5611 2.5781 2.5781
KC interpolated eigenvalues at k= 0.5000 0.2250 0.7250
-2.4416 -2.4416 -2.4412 -2.4412 2.5603 2.5603 2.5771 2.5771
KC interpolated eigenvalues at k= 0.5000 0.2000 0.7000
-2.4388 -2.4388 -2.4384 -2.4384 2.5581 2.5581 2.5743 2.5743
KC interpolated eigenvalues at k= 0.5000 0.1750 0.6750
-2.4345 -2.4345 -2.4341 -2.4341 2.5546 2.5546 2.5698 2.5698
KC interpolated eigenvalues at k= 0.5000 0.1500 0.6500
-2.4290 -2.4290 -2.4286 -2.4286 2.5503 2.5503 2.5641 2.5641
KC interpolated eigenvalues at k= 0.5000 0.1250 0.6250
-2.4229 -2.4229 -2.4226 -2.4226 2.5456 2.5456 2.5577 2.5577
KC interpolated eigenvalues at k= 0.5000 0.1000 0.6000
-2.4168 -2.4168 -2.4165 -2.4165 2.5411 2.5411 2.5511 2.5511
KC interpolated eigenvalues at k= 0.5000 0.0750 0.5750
-2.4113 -2.4113 -2.4110 -2.4110 2.5372 2.5372 2.5449 2.5449
KC interpolated eigenvalues at k= 0.5000 0.0500 0.5500
-2.4069 -2.4069 -2.4067 -2.4067 2.5344 2.5344 2.5397 2.5397
KC interpolated eigenvalues at k= 0.5000 0.0250 0.5250
-2.4040 -2.4040 -2.4039 -2.4039 2.5331 2.5331 2.5358 2.5358
KC interpolated eigenvalues at k= 0.5000 0.0000 0.5000
-2.4030 -2.4030 -2.4030 -2.4030 2.5336 2.5336 2.5336 2.5336
ENDING BAND STRUCTURE INTERPOLATION
Writing all to output data dir ./out/Si_nc_kcw.save/
KCW : 0.52s CPU 0.68s WALL
INITIALIZATION:
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls)
h_psi : 0.04s CPU 0.04s WALL ( 8 calls)
h_psi : 0.04s CPU 0.04s 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 : 0.01s CPU 0.04s WALL ( 7 calls)
ffts : 0.10s CPU 0.10s WALL ( 896 calls)
fftw : 0.02s CPU 0.03s WALL ( 256 calls)
davcio : 0.01s CPU 0.06s WALL ( 56 calls)
KCW : 0.52s CPU 0.69s WALL
This run was terminated on: 15:24:17 16Feb2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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