mirror of https://gitlab.com/QEF/q-e.git
691 lines
35 KiB
Plaintext
691 lines
35 KiB
Plaintext
|
|
=--------------------------------------------------------------------------------=
|
|
::: ::: :::::::: ::: :::
|
|
:+: :+: :+: :+: :+: :+:
|
|
+:+ +:+ +:+ +:+ +:+
|
|
+#++:++ +#+ +#+ +:+ +#+
|
|
+#+ +#+ +#+ +#+ +#+#+ +#+
|
|
#+# #+# #+# #+# #+#+# #+#+#
|
|
### ### ######## ### ###
|
|
|
|
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)
|
|
=--------------------------------------------------------------------------------=
|
|
|
|
Program KCW v.7.3.1 starts on 2Oct2024 at 10:53:25
|
|
Git branch: SAWFinDEV
|
|
Last git commit: 876a087ca20a62c5a97287dd40a506478924b648-dirty
|
|
Last git commit date: Tue Oct 1 17:09:07 2024 +0200
|
|
Last git commit subject: Wrong filename missing _g when reading in g space
|
|
|
|
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
|
|
14725 MiB available memory on the printing compute node when the environment starts
|
|
|
|
|
|
KCW INPUT SUMMARY
|
|
============================================
|
|
|
|
CONTROL
|
|
# title = W2K Silicon
|
|
# out_dir =/home/gcistaro/cod
|
|
# 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
|
|
# irr_bz = T
|
|
# shift_centers = 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/gcistaro/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
|
|
|
|
|
|
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
|
|
|
|
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 4.000000000051007
|
|
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 3.999999999910670
|
|
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= 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 4.000000000122270
|
|
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= 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 4.000000000116890
|
|
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 4.000000000077600
|
|
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 4.000000000070400
|
|
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 4.000000000231955
|
|
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 4.000000000123192
|
|
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 0.095365
|
|
orb 6 SH 0.095366
|
|
orb 7 SH 0.095366
|
|
orb 8 SH 0.095366
|
|
|
|
INFO: PREPARING THE KCW CALCULATION ... DONE
|
|
|
|
|
|
SYM : Checking Symmetry of the WFs
|
|
SYM : nkstot= 16 nsym tot= 48 num_wann= 8
|
|
SYM : read_wannier_centers ... DONE
|
|
Centers of wannier functions (crys)...
|
|
iwann= 1 centers = ( 0.125000001634, -0.375000004901, 0.125000001634,)
|
|
iwann= 2 centers = ( 0.125000001634, 0.125000001634, -0.375000004901,)
|
|
iwann= 3 centers = ( -0.375000004901, 0.125000001634, 0.124999997951,)
|
|
iwann= 4 centers = ( 0.124999997951, 0.125000005316, 0.125000001634,)
|
|
iwann= 5 centers = ( 0.124951592497, 0.625146137805, 0.124950786016,)
|
|
iwann= 6 centers = ( 0.124951445195, 0.124951264749, 0.124951489386,)
|
|
iwann= 7 centers = ( 0.124950925953, 0.124951493068, 0.625146546569,)
|
|
iwann= 8 centers = ( 0.625147785752, 0.124950368045, 0.124950975668,)
|
|
WARNING: the wannier center of iwann = 5 is not in what we expect to be the central unit cell with crystal coordinates in [-0.5, 0.5).
|
|
To exploit all the symmetries, rerun the wannierization with the flag
|
|
translate_home_cell = .true.
|
|
WARNING: the wannier center of iwann = 7 is not in what we expect to be the central unit cell with crystal coordinates in [-0.5, 0.5).
|
|
To exploit all the symmetries, rerun the wannierization with the flag
|
|
translate_home_cell = .true.
|
|
WARNING: the wannier center of iwann = 8 is not in what we expect to be the central unit cell with crystal coordinates in [-0.5, 0.5).
|
|
To exploit all the symmetries, rerun the wannierization with the flag
|
|
translate_home_cell = .true.
|
|
|
|
SYM : Checking WF # 1
|
|
isym = 1 RESPECTED
|
|
isym = 17 RESPECTED
|
|
isym = 21 RESPECTED
|
|
isym = 30 RESPECTED
|
|
isym = 34 RESPECTED
|
|
isym = 38 RESPECTED
|
|
|
|
TOTAL NUMBER OF RESPECTED SYMMETRIES = 6
|
|
|
|
SYM : Checking WF # 2
|
|
isym = 1 RESPECTED
|
|
isym = 20 RESPECTED
|
|
isym = 22 RESPECTED
|
|
isym = 29 RESPECTED
|
|
isym = 34 RESPECTED
|
|
isym = 37 RESPECTED
|
|
|
|
TOTAL NUMBER OF RESPECTED SYMMETRIES = 6
|
|
|
|
SYM : Checking WF # 3
|
|
isym = 1 RESPECTED
|
|
isym = 19 RESPECTED
|
|
isym = 24 RESPECTED
|
|
isym = 30 RESPECTED
|
|
isym = 33 RESPECTED
|
|
isym = 37 RESPECTED
|
|
|
|
TOTAL NUMBER OF RESPECTED SYMMETRIES = 6
|
|
|
|
SYM : Checking WF # 4
|
|
isym = 1 RESPECTED
|
|
isym = 5 RESPECTED
|
|
isym = 9 RESPECTED
|
|
isym = 14 RESPECTED
|
|
isym = 18 RESPECTED
|
|
isym = 23 RESPECTED
|
|
isym = 25 RESPECTED
|
|
isym = 29 RESPECTED
|
|
isym = 33 RESPECTED
|
|
isym = 38 RESPECTED
|
|
isym = 42 RESPECTED
|
|
isym = 47 RESPECTED
|
|
|
|
TOTAL NUMBER OF RESPECTED SYMMETRIES = 12
|
|
|
|
SYM : Checking WF # 5
|
|
isym = 1 RESPECTED
|
|
isym = 38 RESPECTED
|
|
|
|
TOTAL NUMBER OF RESPECTED SYMMETRIES = 2
|
|
|
|
SYM : Checking WF # 6
|
|
isym = 1 RESPECTED
|
|
isym = 5 RESPECTED
|
|
isym = 9 RESPECTED
|
|
isym = 14 RESPECTED
|
|
isym = 18 RESPECTED
|
|
isym = 23 RESPECTED
|
|
isym = 25 RESPECTED
|
|
isym = 29 RESPECTED
|
|
isym = 33 RESPECTED
|
|
isym = 38 RESPECTED
|
|
isym = 42 RESPECTED
|
|
isym = 47 RESPECTED
|
|
|
|
TOTAL NUMBER OF RESPECTED SYMMETRIES = 12
|
|
|
|
SYM : Checking WF # 7
|
|
isym = 1 RESPECTED
|
|
isym = 29 RESPECTED
|
|
|
|
TOTAL NUMBER OF RESPECTED SYMMETRIES = 2
|
|
|
|
SYM : Checking WF # 8
|
|
isym = 1 RESPECTED
|
|
isym = 33 RESPECTED
|
|
|
|
TOTAL NUMBER OF RESPECTED SYMMETRIES = 2
|
|
|
|
SYM : Finding the IBZ
|
|
iwann = 1 nqstot_ibz = 4
|
|
xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
|
|
xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.375000 iq_FBZ = 2
|
|
xq(iq= 3 ) = 0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 3
|
|
xq(iq= 4 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
|
|
|
|
iwann = 2 nqstot_ibz = 4
|
|
xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
|
|
xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.125000 iq_FBZ = 2
|
|
xq(iq= 3 ) = 0.5000 0.5000 0.5000 wq = 0.375000 iq_FBZ = 3
|
|
xq(iq= 4 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
|
|
|
|
iwann = 3 nqstot_ibz = 4
|
|
xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
|
|
xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.375000 iq_FBZ = 2
|
|
xq(iq= 3 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
|
|
xq(iq= 4 ) = -0.5000 -0.5000 0.5000 wq = 0.125000 iq_FBZ = 5
|
|
|
|
iwann = 4 nqstot_ibz = 4
|
|
xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
|
|
xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.375000 iq_FBZ = 2
|
|
xq(iq= 3 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
|
|
xq(iq= 4 ) = -0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 8
|
|
|
|
iwann = 5 nqstot_ibz = 6
|
|
xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
|
|
xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.250000 iq_FBZ = 2
|
|
xq(iq= 3 ) = 0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 3
|
|
xq(iq= 4 ) = 0.0000 1.0000 0.0000 wq = 0.250000 iq_FBZ = 4
|
|
xq(iq= 5 ) = -1.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 6
|
|
xq(iq= 6 ) = -0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 8
|
|
|
|
iwann = 6 nqstot_ibz = 4
|
|
xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
|
|
xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.375000 iq_FBZ = 2
|
|
xq(iq= 3 ) = 0.0000 1.0000 0.0000 wq = 0.375000 iq_FBZ = 4
|
|
xq(iq= 4 ) = -0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 8
|
|
|
|
iwann = 7 nqstot_ibz = 6
|
|
xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
|
|
xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.125000 iq_FBZ = 2
|
|
xq(iq= 3 ) = 0.5000 0.5000 0.5000 wq = 0.250000 iq_FBZ = 3
|
|
xq(iq= 4 ) = 0.0000 1.0000 0.0000 wq = 0.250000 iq_FBZ = 4
|
|
xq(iq= 5 ) = 0.0000 0.0000 1.0000 wq = 0.125000 iq_FBZ = 7
|
|
xq(iq= 6 ) = -0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 8
|
|
|
|
iwann = 8 nqstot_ibz = 6
|
|
xq(iq= 1 ) = 0.0000 0.0000 0.0000 wq = 0.125000 iq_FBZ = 1
|
|
xq(iq= 2 ) = -0.5000 0.5000 -0.5000 wq = 0.250000 iq_FBZ = 2
|
|
xq(iq= 3 ) = 0.0000 1.0000 0.0000 wq = 0.125000 iq_FBZ = 4
|
|
xq(iq= 4 ) = -0.5000 -0.5000 0.5000 wq = 0.125000 iq_FBZ = 5
|
|
xq(iq= 5 ) = -1.0000 0.0000 0.0000 wq = 0.250000 iq_FBZ = 6
|
|
xq(iq= 6 ) = -0.5000 0.5000 0.5000 wq = 0.125000 iq_FBZ = 8
|
|
|
|
|
|
INFO: Orbital Self-Hartree (SH) with Symmetries
|
|
orb 1 SH 0.272879
|
|
orb 2 SH 0.272879
|
|
orb 3 SH 0.272879
|
|
orb 4 SH 0.272879
|
|
orb 5 SH 0.095365
|
|
orb 6 SH 0.095365
|
|
orb 7 SH 0.095366
|
|
orb 8 SH 0.095366
|
|
|
|
KCW : 0.64s CPU 0.69s WALL
|
|
|
|
INITIALIZATION:
|
|
map : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
rho_of_q : 0.08s CPU 0.09s WALL ( 8 calls)
|
|
check_symm : 0.42s CPU 0.43s WALL ( 1 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 0.01s WALL ( 8 calls)
|
|
|
|
h_psi : 0.00s 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 ( 5 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 816 calls)
|
|
fftw : 0.02s CPU 0.03s WALL ( 1152 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 184 calls)
|
|
|
|
|
|
KCW : 0.64s CPU 0.69s WALL
|
|
|
|
|
|
This run was terminated on: 10:53:26 2Oct2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|