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quantum-espresso/KCW/examples/example01/reference/Si.kcw-wann2kcw.out

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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)
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Program KCW v.7.3.1 starts on 25Sep2024 at 15: 8:58
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
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 4
204015 MiB available memory on the printing compute node when the environment starts
KCW INPUT SUMMARY
============================================
CONTROL
# title = W2K Silicon
# out_dir =/home/colonna_n/CO
# prefix = Si
# calculation = wann2kcw
# 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
WANNIER
# seedname = Si
# num_wann_occ = 4
# num_wann_emp = 4
# have_empty = T
# has_disentangle = T
# l_unique_manifold = F
============================================
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 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
REPORT # of electrons
nelec= 8.00000000
nelup= 4.00000000
neldw= 4.00000000
nkstot= 16
nspin= 2
INFO: Buffer for KS wfcs, OPENED
INFO: Optimal Matrix READ
INFO: total number of Wannier functions 8
INFO: Unitary matrix, READ from file
INFO: Buffer for WFs, OPENED
INFO: Buffer for WFs ALL-k, OPENED
INFO: Minimizing orbitals from Unitary Matrix Rotation
INFO: Performing a check on the eigenvalues of the rotated KS Hamilotnian ...
Rotated Occupation Matrix (ROM) ik= 1 xk = 0.0000 0.0000 0.0000
1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 3.999999999872854
ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 2 xk = -0.5000 0.5000 -0.5000
1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 4.000000000143838
ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 3 xk = 0.5000 0.5000 0.5000
1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 3.999999999992849
ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 4 xk = 0.0000 1.0000 0.0000
1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 3.999999999944624
ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 5 xk = -0.5000 -0.5000 0.5000
1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 3.999999999984310
ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 6 xk = -1.0000 0.0000 0.0000
1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 4.000000000032231
ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 7 xk = 0.0000 0.0000 1.0000
1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 4.000000000093324
ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 8 xk = -0.5000 0.5000 0.5000
1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
-0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Trace 3.999999999971887
ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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: Performing a check on the eigenvalues of the rotated KS Hamiltonian ... DONE
INFO: Minimizing orbitals DEFINED
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: PREPARING THE KCW CALCULATION ...
INFO: Compute 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]
==============================================================================
The map (iq,ik) --> ip + G ( 1 1 ) 1 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 2 ) 2 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 3 ) 3 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 4 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 5 ) 5 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 6 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 7 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 1 8 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 1 Structure Factor S(q) [Re, Im] = 8.00000000 0.00000000
==============================================================================
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]
==============================================================================
The map (iq,ik) --> ip + G ( 2 1 ) 2 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 2 ) 1 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 3 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 4 ) 3 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 5 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 6 ) 5 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 7 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 2 8 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 2 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
==============================================================================
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]
==============================================================================
The map (iq,ik) --> ip + G ( 3 1 ) 3 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 2 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 3 ) 1 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 4 ) 2 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 5 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 6 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 7 ) 5 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 3 8 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 3 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
==============================================================================
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]
==============================================================================
The map (iq,ik) --> ip + G ( 4 1 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 2 ) 3 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 3 ) 2 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 4 ) 1 + 0.0000 1.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 5 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 6 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 7 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 4 8 ) 5 + 0.0000 1.0000 1.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 4 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
==============================================================================
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]
==============================================================================
The map (iq,ik) --> ip + G ( 5 1 ) 5 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 2 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 3 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 4 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 5 ) 1 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 6 ) 2 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 7 ) 3 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 5 8 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 5 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
==============================================================================
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]
==============================================================================
The map (iq,ik) --> ip + G ( 6 1 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 2 ) 5 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 3 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 4 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 5 ) 2 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 6 ) 1 + 1.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 7 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 6 8 ) 3 + 1.0000 0.0000 1.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 6 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
==============================================================================
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]
==============================================================================
The map (iq,ik) --> ip + G ( 7 1 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 2 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 3 ) 5 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 4 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 5 ) 3 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 6 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 7 ) 1 + 1.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 7 8 ) 2 + 1.0000 1.0000 0.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 7 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
==============================================================================
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]
==============================================================================
The map (iq,ik) --> ip + G ( 8 1 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 2 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 3 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 4 ) 5 + 0.0000 1.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 5 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 6 ) 3 + 1.0000 0.0000 1.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 7 ) 2 + 1.0000 1.0000 0.0000 [Cryst]
The map (iq,ik) --> ip + G ( 8 8 ) 1 + 1.0000 1.0000 1.0000 [Cryst]
INFO: Map k+q -> p in 1BZ DONE
INFO: rho_q(r) DONE
INFO: iq = 8 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
INFO: Wannier density number
iwann= 1 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 2 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 3 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 4 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 5 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 6 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 7 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
iwann= 8 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 -0.00000000
INFO: Orbital Self-Hartree (SH)
orb 1 SH 0.272879
orb 2 SH 0.272879
orb 3 SH 0.272879
orb 4 SH 0.272879
orb 5 SH 0.095366
orb 6 SH 0.095366
orb 7 SH 0.095365
orb 8 SH 0.095366
INFO: PREPARING THE KCW CALCULATION ... DONE
KCW : 0.25s CPU 0.28s WALL
INITIALIZATION:
map : 0.00s CPU 0.00s WALL ( 8 calls)
rho_of_q : 0.09s CPU 0.10s WALL ( 8 calls)
init_vloc : 0.01s CPU 0.01s 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 ( 448 calls)
fftw : 0.03s CPU 0.03s WALL ( 1152 calls)
davcio : 0.00s CPU 0.00s WALL ( 176 calls)
KCW : 0.25s CPU 0.28s WALL
This run was terminated on: 15: 8:58 25Sep2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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