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Program KCW v.7.0 starts on 29Jan2022 at 15: 5:24
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
787 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 = wann2kcw
# kcw_iverbosity = 2
# kcw_at_ks = F
# spin_component = 1
# homo_only = F
# read_unitary_matrix = T
# check_ks = T
# l_vcut = F
# assume_isolated = none
WANNIER
# seedname = Si
# num_wann_occ = 4
# have_empty = F
# has_disentangle = F
# l_unique_manifold = F
============================================
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
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 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 1.0000 -0.0000 -0.0000
-0.0000 -0.0000 1.0000 0.0000
-0.0000 -0.0000 0.0000 1.0000
Trace 4.000000000000583
ROM eig 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 2 xk = -0.5000 0.5000 -0.5000
1.0000 -0.0000 -0.0000 0.0000
-0.0000 1.0000 -0.0000 -0.0000
-0.0000 -0.0000 1.0000 0.0000
0.0000 -0.0000 0.0000 1.0000
Trace 4.000000000209366
ROM eig 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 3 xk = 0.5000 0.5000 0.5000
1.0000 0.0000 -0.0000 -0.0000
0.0000 1.0000 -0.0000 -0.0000
-0.0000 -0.0000 1.0000 -0.0000
-0.0000 -0.0000 -0.0000 1.0000
Trace 3.999999999949218
ROM eig 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 4 xk = 0.0000 1.0000 0.0000
1.0000 0.0000 -0.0000 0.0000
0.0000 1.0000 0.0000 0.0000
-0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 1.0000
Trace 3.999999999952025
ROM eig 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 5 xk = -0.5000 -0.5000 0.5000
1.0000 -0.0000 -0.0000 -0.0000
-0.0000 1.0000 0.0000 0.0000
-0.0000 0.0000 1.0000 0.0000
-0.0000 0.0000 0.0000 1.0000
Trace 3.999999999983376
ROM eig 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 6 xk = -1.0000 0.0000 0.0000
1.0000 -0.0000 0.0000 0.0000
-0.0000 1.0000 -0.0000 -0.0000
0.0000 -0.0000 1.0000 0.0000
0.0000 -0.0000 0.0000 1.0000
Trace 3.999999999929373
ROM eig 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 7 xk = 0.0000 0.0000 1.0000
1.0000 -0.0000 0.0000 0.0000
-0.0000 1.0000 0.0000 -0.0000
0.0000 0.0000 1.0000 -0.0000
0.0000 -0.0000 -0.0000 1.0000
Trace 4.000000000074163
ROM eig 1.0000 1.0000 1.0000 1.0000
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
Rotated Occupation Matrix (ROM) ik= 8 xk = -0.5000 0.5000 0.5000
1.0000 0.0000 -0.0000 -0.0000
0.0000 1.0000 0.0000 0.0000
-0.0000 0.0000 1.0000 -0.0000
-0.0000 0.0000 -0.0000 1.0000
Trace 3.999999999966307
ROM eig 1.0000 1.0000 1.0000 1.0000
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: Performing a check on the eigenvalues of the rotated KS Hamilotnian ... DONE
INFO: Minimizing orbitals DEFINED
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
==============================================================================
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
==============================================================================
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
==============================================================================
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
==============================================================================
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
==============================================================================
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
==============================================================================
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
==============================================================================
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: Orbital Self-Hartree (SH)
orb 1 SH 0.273392
orb 2 SH 0.273392
orb 3 SH 0.273392
orb 4 SH 0.273392
INFO: PREPARING THE KCW CALCULATION ... DONE
KCW : 0.16s CPU 0.24s WALL
INITIALIZATION:
map : 0.00s CPU 0.00s WALL ( 8 calls)
rho_of_q : 0.07s CPU 0.08s WALL ( 8 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
h_psi : 0.01s CPU 0.01s WALL ( 8 calls)
h_psi : 0.01s 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 ( 3 calls)
ffts : 0.01s CPU 0.01s WALL ( 160 calls)
fftw : 0.03s CPU 0.04s WALL ( 576 calls)
davcio : 0.00s CPU 0.00s WALL ( 176 calls)
KCW : 0.16s CPU 0.24s WALL
This run was terminated on: 15: 5:25 29Jan2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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