Program WANNIER_HAM v.6.5 starts on 18Jul2020 at 4:55:47
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);
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 & OpenMP), running on 20 processor cores
Number of MPI processes: 1
Threads/MPI process: 20
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading xml data from directory:
./out/aiida.save/
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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 12523 4177 1123 2236413 430427 59557
Spin 1
Wannier # 1 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 2 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 3 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 4 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 5 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 6 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 7 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 8 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 9 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 10 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 11 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 12 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 13 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 14 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 15 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 16 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 17 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 18 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 19 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 20 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 21 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 22 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 23 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 24 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 25 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 26 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 27 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 28 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 29 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 30 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 31 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 32 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 33 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 34 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 35 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 36 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 37 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 38 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 39 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 40 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 41 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 42 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 43 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 44 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 45 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 46 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 47 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 48 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 49 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 50 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 51 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 52 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 53 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 54 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 55 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 56 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 57 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 58 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 59 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 60 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Spin 2
Wannier # 1 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 2 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 3 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 4 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 5 centered on atom Fe1 (position 0.37864 0.07439 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 6 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 7 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 8 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 9 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 10 centered on atom Fe1 (position 0.74626 0.29071 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 11 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 12 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 13 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 14 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 15 centered on atom Fe1 (position 0.37511 0.50092 0.22095 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 16 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 17 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 18 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 19 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 20 centered on atom Fe2 (position 0.37864 0.07439 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 21 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 22 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 23 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 24 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 25 centered on atom Fe2 (position 0.74626 0.29071 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 26 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 27 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 28 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 29 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 30 centered on atom Fe2 (position 0.37511 0.50092 0.76423 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 31 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 32 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 33 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 34 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 35 centered on atom Fe1 (position -0.12489 0.36510 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 36 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 37 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 38 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 39 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 40 centered on atom Fe1 (position -0.12136 0.79163 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 41 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 42 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 43 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 44 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 45 centered on atom Fe1 (position 0.24626 0.57531 1.20612 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 46 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 47 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 48 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 49 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 50 centered on atom Fe2 (position -0.12489 0.36510 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 51 centered on atom Fe2 (position -0.12136 0.79163 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 52 centered on atom Fe2 (position -0.12136 0.79163 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 53 centered on atom Fe2 (position -0.12136 0.79163 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 54 centered on atom Fe2 (position -0.12136 0.79163 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 55 centered on atom Fe2 (position -0.12136 0.79163 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
Wannier # 56 centered on atom Fe2 (position 0.24626 0.57531 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=1
Wannier # 57 centered on atom Fe2 (position 0.24626 0.57531 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=2
Wannier # 58 centered on atom Fe2 (position 0.24626 0.57531 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=3
Wannier # 59 centered on atom Fe2 (position 0.24626 0.57531 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=4
Wannier # 60 centered on atom Fe2 (position 0.24626 0.57531 1.74940 )
Bands for generation: from 13 to 72
Trial wavefunction ingredients:
1.0000000000 of l=2, m=5
WARNING: k-points set is in the irreducible brillouin zone.
Wannier energies and occupations are wrong!
Computing k-point 1
Wannier orthogonalization failed on k-point 1 with status 1
Computing k-point 2
Wannier orthogonalization failed on k-point 2 with status 1
Computing k-point 3
Wannier orthogonalization failed on k-point 3 with status 1
Computing k-point 4
Wannier orthogonalization failed on k-point 4 with status 1
Computing k-point 5
Wannier orthogonalization failed on k-point 5 with status 1
Computing k-point 6
Wannier orthogonalization failed on k-point 6 with status 1
Computing k-point 7
Wannier orthogonalization failed on k-point 7 with status 1
Computing k-point 8
Wannier orthogonalization failed on k-point 8 with status 1
Computing k-point 9
Wannier orthogonalization failed on k-point 9 with status 1
Computing k-point 10
Wannier orthogonalization failed on k-point 10 with status 1
Computing k-point 11
Wannier orthogonalization failed on k-point 11 with status 1
Computing k-point 12
Wannier orthogonalization failed on k-point 12 with status 1
Computing k-point 13
Wannier orthogonalization failed on k-point 13 with status 1
Computing k-point 14
Wannier orthogonalization failed on k-point 14 with status 1
Computing k-point 15
Wannier orthogonalization failed on k-point 15 with status 1
Computing k-point 16
Wannier orthogonalization failed on k-point 16 with status 1
Computing k-point 17
Wannier orthogonalization failed on k-point 17 with status 1
Computing k-point 18
Wannier orthogonalization failed on k-point 18 with status 1
Computing k-point 19
Wannier orthogonalization failed on k-point 19 with status 1
Computing k-point 20
Wannier orthogonalization failed on k-point 20 with status 1
Computing k-point 21
Wannier orthogonalization failed on k-point 21 with status 1
Computing k-point 22
Wannier orthogonalization failed on k-point 22 with status 1
Computing k-point 23
Wannier orthogonalization failed on k-point 23 with status 1
Computing k-point 24
Wannier orthogonalization failed on k-point 24 with status 1
Computing k-point 25
Wannier orthogonalization failed on k-point 25 with status 1
Computing k-point 26
Wannier orthogonalization failed on k-point 26 with status 1
Computing k-point 27
Wannier orthogonalization failed on k-point 27 with status 1
Computing k-point 28
Wannier orthogonalization failed on k-point 28 with status 1
Computing k-point 29
Wannier orthogonalization failed on k-point 29 with status 1
Computing k-point 30
Wannier orthogonalization failed on k-point 30 with status 1
Computing k-point 31
Wannier orthogonalization failed on k-point 31 with status 1
Computing k-point 32
Wannier orthogonalization failed on k-point 32 with status 1
Computing k-point 33
Wannier orthogonalization failed on k-point 33 with status 1
Computing k-point 34
Wannier orthogonalization failed on k-point 34 with status 1
Computing k-point 35
Wannier orthogonalization failed on k-point 35 with status 1
Computing k-point 36
Wannier orthogonalization failed on k-point 36 with status 1
Computing k-point 37
Wannier orthogonalization failed on k-point 37 with status 1
Computing k-point 38
Wannier orthogonalization failed on k-point 38 with status 1
Computing k-point 39
Wannier orthogonalization failed on k-point 39 with status 1
Computing k-point 40
Wannier orthogonalization failed on k-point 40 with status 1
Computing k-point 41
Wannier orthogonalization failed on k-point 41 with status 1
Computing k-point 42
Wannier orthogonalization failed on k-point 42 with status 1
Computing k-point 43
Wannier orthogonalization failed on k-point 43 with status 1
Computing k-point 44
Wannier orthogonalization failed on k-point 44 with status 1
Computing k-point 45
Wannier orthogonalization failed on k-point 45 with status 1
Computing k-point 46
Wannier orthogonalization failed on k-point 46 with status 1
Computing k-point 47
Wannier orthogonalization failed on k-point 47 with status 1
Computing k-point 48
Wannier orthogonalization failed on k-point 48 with status 1
Computing k-point 49
Wannier orthogonalization failed on k-point 49 with status 1
Computing k-point 50
Wannier orthogonalization failed on k-point 50 with status 1
Computing k-point 51
Wannier orthogonalization failed on k-point 51 with status 1
Computing k-point 52
Wannier orthogonalization failed on k-point 52 with status 1
Computing k-point 53
Wannier orthogonalization failed on k-point 53 with status 1
Computing k-point 54
Wannier orthogonalization failed on k-point 54 with status 1
Computing k-point 55
Wannier orthogonalization failed on k-point 55 with status 1
Computing k-point 56
Wannier orthogonalization failed on k-point 56 with status 1
Computing k-point 57
Wannier orthogonalization failed on k-point 57 with status 1
Computing k-point 58
Wannier orthogonalization failed on k-point 58 with status 1
Computing k-point 59
Wannier orthogonalization failed on k-point 59 with status 1
Computing k-point 60
Wannier orthogonalization failed on k-point 60 with status 1
Computing k-point 61
Wannier orthogonalization failed on k-point 61 with status 1
Computing k-point 62
Wannier orthogonalization failed on k-point 62 with status 1
Computing k-point 63
Wannier orthogonalization failed on k-point 63 with status 1
Computing k-point 64
Wannier orthogonalization failed on k-point 64 with status 1
Computing k-point 65
Wannier orthogonalization failed on k-point 65 with status 1
Computing k-point 66
Computing k-point 67
Computing k-point 68
Computing k-point 69
Computing k-point 70
Computing k-point 71
Computing k-point 72
Computing k-point 73
Computing k-point 74
Computing k-point 75
Computing k-point 76
Computing k-point 77
Computing k-point 78
Computing k-point 79
Computing k-point 80
Computing k-point 81
Computing k-point 82
Computing k-point 83
Computing k-point 84
Computing k-point 85
Computing k-point 86
Computing k-point 87
Computing k-point 88
Computing k-point 89
Computing k-point 90
Computing k-point 91
Computing k-point 92
Computing k-point 93
Computing k-point 94
Computing k-point 95
Computing k-point 96
Computing k-point 97
Computing k-point 98
Computing k-point 99
Computing k-point 100
Computing k-point 101
Computing k-point 102
Computing k-point 103
Computing k-point 104
Computing k-point 105
Computing k-point 106
Computing k-point 107
Computing k-point 108
Computing k-point 109
Computing k-point 110
Computing k-point 111
Computing k-point 112
Computing k-point 113
Computing k-point 114
Computing k-point 115
Computing k-point 116
Computing k-point 117
Computing k-point 118
Computing k-point 119
Computing k-point 120
Computing k-point 121
Computing k-point 122
Computing k-point 123
Computing k-point 124
Computing k-point 125
Computing k-point 126
Computing k-point 127
Computing k-point 128
Computing k-point 129
Computing k-point 130
Spin 1:
Wannier# 1
occupation:0.955
energy: 2.855 eV
Wannier# 2
occupation:0.875
energy: 2.886 eV
Wannier# 3
occupation:0.884
energy: 2.835 eV
Wannier# 4
occupation:0.936
energy: 2.917 eV
Wannier# 5
occupation:0.958
energy: 2.896 eV
Wannier# 6
occupation:0.952
energy: 2.846 eV
Wannier# 7
occupation:0.892
energy: 2.812 eV
Wannier# 8
occupation:0.865
energy: 2.927 eV
Wannier# 9
occupation:0.963
energy: 2.898 eV
Wannier# 10
occupation:0.937
energy: 2.941 eV
Wannier# 11
occupation:0.953
energy: 2.845 eV
Wannier# 12
occupation:0.875
energy: 2.909 eV
Wannier# 13
occupation:0.874
energy: 2.746 eV
Wannier# 14
occupation:0.943
energy: 2.963 eV
Wannier# 15
occupation:0.956
energy: 2.885 eV
Wannier# 16
occupation:0.237
energy: 1.470 eV
Wannier# 17
occupation:0.351
energy: 2.167 eV
Wannier# 18
occupation:0.252
energy: 1.580 eV
Wannier# 19
occupation:0.298
energy: 1.931 eV
Wannier# 20
occupation:0.161
energy: 1.011 eV
Wannier# 21
occupation:0.206
energy: 1.258 eV
Wannier# 22
occupation:0.136
energy: 0.792 eV
Wannier# 23
occupation:0.458
energy: 2.885 eV
Wannier# 24
occupation:0.090
energy: 0.525 eV
Wannier# 25
occupation:0.340
energy: 2.189 eV
Wannier# 26
occupation:0.220
energy: 1.349 eV
Wannier# 27
occupation:0.366
energy: 2.252 eV
Wannier# 28
occupation:0.218
energy: 1.337 eV
Wannier# 29
occupation:0.285
energy: 1.877 eV
Wannier# 30
occupation:0.178
energy: 1.104 eV
Wannier# 31
occupation:0.957
energy: 2.875 eV
Wannier# 32
occupation:0.877
energy: 2.924 eV
Wannier# 33
occupation:0.876
energy: 2.757 eV
Wannier# 34
occupation:0.941
energy: 2.949 eV
Wannier# 35
occupation:0.956
energy: 2.889 eV
Wannier# 36
occupation:0.953
energy: 2.846 eV
Wannier# 37
occupation:0.874
energy: 2.878 eV
Wannier# 38
occupation:0.887
energy: 2.862 eV
Wannier# 39
occupation:0.935
energy: 2.911 eV
Wannier# 40
occupation:0.958
energy: 2.896 eV
Wannier# 41
occupation:0.951
energy: 2.839 eV
Wannier# 42
occupation:0.888
energy: 2.784 eV
Wannier# 43
occupation:0.864
energy: 2.924 eV
Wannier# 44
occupation:0.963
energy: 2.901 eV
Wannier# 45
occupation:0.939
energy: 2.956 eV
Wannier# 46
occupation:0.227
energy: 1.392 eV
Wannier# 47
occupation:0.369
energy: 2.285 eV
Wannier# 48
occupation:0.217
energy: 1.330 eV
Wannier# 49
occupation:0.289
energy: 1.908 eV
Wannier# 50
occupation:0.189
energy: 1.185 eV
Wannier# 51
occupation:0.955
energy: 2.855 eV
Wannier# 52
occupation:0.875
energy: 2.886 eV
Wannier# 53
occupation:0.884
energy: 2.835 eV
Wannier# 54
occupation:0.936
energy: 2.917 eV
Wannier# 55
occupation:0.958
energy: 2.896 eV
Wannier# 56
occupation:0.952
energy: 2.846 eV
Wannier# 57
occupation:0.892
energy: 2.812 eV
Wannier# 58
occupation:0.865
energy: 2.927 eV
Wannier# 59
occupation:0.963
energy: 2.898 eV
Wannier# 60
occupation:0.937
energy: 2.941 eV
Wannier occupation matrix:
0.955 -0.011 -0.015 -0.007 0.001 0.003 -0.003 0.003 -0.005 -0.020 0.008 0.002 -0.006 0.015 -0.004 0.013 0.003 -0.012 -0.014 0.009 0.013 0.013 0.007 -0.000 -0.014 0.008 -0.002 0.016 0.018 -0.009 0.000 0.001 0.001 -0.003 -0.001 0.004 -0.002 -0.005 0.002 -0.002 -0.004 0.004 0.001 -0.000 -0.000 -0.003 0.004 -0.002 -0.003 0.003 0.955 -0.011 -0.015 -0.007 0.001 0.003 -0.003 0.003 -0.005 -0.020
-0.011 0.875 0.005 0.057 0.007 0.003 0.054 0.040 -0.032 0.015 0.001 -0.024 -0.005 0.022 -0.007 0.008 0.045 -0.028 -0.017 -0.012 0.010 -0.009 0.010 -0.011 0.023 -0.002 -0.010 -0.007 0.013 -0.015 0.000 -0.000 0.003 -0.000 0.002 -0.001 0.002 -0.002 -0.002 -0.002 -0.001 -0.002 0.003 0.001 0.002 0.003 0.001 -0.001 0.002 0.000 -0.011 0.875 0.005 0.057 0.007 0.003 0.054 0.040 -0.032 0.015
-0.015 0.005 0.884 -0.001 -0.044 0.002 0.036 0.007 -0.022 -0.010 -0.001 -0.005 0.073 0.006 0.039 0.020 -0.020 0.003 0.014 -0.002 0.015 0.004 -0.008 -0.000 -0.011 0.015 0.006 -0.003 -0.000 0.007 0.005 0.004 -0.006 0.000 -0.004 -0.002 -0.004 0.006 0.002 0.004 0.000 0.005 -0.003 -0.002 0.004 -0.001 -0.004 0.003 -0.000 -0.002 -0.015 0.005 0.884 -0.001 -0.044 0.002 0.036 0.007 -0.022 -0.010
-0.007 0.057 -0.001 0.936 -0.012 -0.008 -0.025 -0.022 0.019 -0.013 0.020 0.026 -0.011 -0.013 0.003 -0.011 0.005 0.006 -0.011 0.004 -0.009 -0.007 0.010 0.009 0.003 0.008 -0.013 -0.007 0.007 -0.003 0.001 -0.000 -0.001 0.001 -0.002 0.001 -0.001 0.001 0.002 0.001 0.001 0.004 -0.001 -0.001 0.000 -0.004 0.001 0.003 -0.002 0.001 -0.007 0.057 -0.001 0.936 -0.012 -0.008 -0.025 -0.022 0.019 -0.013
0.001 0.007 -0.044 -0.012 0.958 -0.014 0.027 0.000 -0.009 0.001 0.002 0.003 0.038 -0.005 0.029 0.023 -0.005 -0.014 0.004 -0.018 0.004 0.012 0.012 -0.006 0.005 0.012 -0.009 0.007 0.007 0.009 0.004 0.002 -0.000 0.001 -0.001 -0.002 -0.002 0.002 0.000 0.000 -0.000 0.001 0.000 -0.002 0.003 -0.001 -0.001 0.001 0.001 0.000 0.001 0.007 -0.044 -0.012 0.958 -0.014 0.027 0.000 -0.009 0.001
0.003 0.003 0.002 -0.008 -0.014 0.952 0.025 -0.006 0.001 0.002 0.004 -0.001 -0.006 -0.008 0.016 0.008 -0.016 -0.007 -0.012 -0.008 0.015 0.011 0.007 0.010 0.006 0.011 -0.012 0.009 -0.012 0.009 0.001 -0.001 -0.001 0.003 -0.001 -0.001 -0.002 0.002 0.001 -0.000 -0.002 0.002 0.002 -0.002 -0.000 -0.003 0.002 0.001 0.001 0.002 0.003 0.003 0.002 -0.008 -0.014 0.952 0.025 -0.006 0.001 0.002
-0.003 0.054 0.036 -0.025 0.027 0.025 0.892 0.005 0.041 0.003 -0.004 0.058 -0.028 -0.021 -0.030 -0.009 -0.010 -0.001 0.009 -0.001 -0.027 -0.004 -0.004 0.009 0.004 -0.007 -0.018 0.005 0.003 0.003 -0.002 -0.000 0.002 -0.001 0.002 0.000 0.003 -0.003 0.000 -0.002 0.001 -0.003 -0.000 0.001 -0.001 -0.001 -0.000 0.000 -0.003 0.002 -0.003 0.054 0.036 -0.025 0.027 0.025 0.892 0.005 0.041 0.003
0.003 0.040 0.007 -0.022 0.000 -0.006 0.005 0.865 0.000 -0.053 0.002 -0.040 0.000 0.021 0.002 -0.013 0.011 -0.005 -0.019 -0.000 -0.004 -0.001 0.063 0.003 0.024 0.004 -0.005 -0.004 0.019 -0.004 0.002 -0.001 0.001 0.001 -0.000 -0.000 -0.000 -0.000 -0.004 0.002 0.004 -0.001 -0.002 0.000 -0.003 -0.001 -0.003 0.000 0.001 0.001 0.003 0.040 0.007 -0.022 0.000 -0.006 0.005 0.865 0.000 -0.053
-0.005 -0.032 -0.022 0.019 -0.009 0.001 0.041 0.000 0.963 -0.003 -0.005 -0.034 0.019 0.015 0.009 -0.001 0.003 -0.004 -0.002 -0.005 0.028 0.016 0.003 -0.016 -0.001 -0.001 0.004 0.003 -0.000 0.005 0.002 0.002 0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.002 0.001 -0.001 0.001 -0.000 0.001 -0.000 -0.000 -0.001 0.000 0.001 0.000 -0.005 -0.032 -0.022 0.019 -0.009 0.001 0.041 0.000 0.963 -0.003
-0.020 0.015 -0.010 -0.013 0.001 0.002 0.003 -0.053 -0.003 0.937 0.020 -0.019 -0.009 0.008 0.004 -0.011 -0.008 0.010 0.003 0.008 0.003 0.001 -0.003 -0.000 -0.011 0.008 0.015 0.016 0.002 0.004 0.001 0.000 -0.001 -0.002 -0.002 0.003 -0.004 -0.001 0.001 0.001 -0.002 0.004 -0.000 -0.001 -0.001 -0.001 0.003 -0.002 -0.000 0.001 -0.020 0.015 -0.010 -0.013 0.001 0.002 0.003 -0.053 -0.003 0.937
0.008 0.001 -0.001 0.020 0.002 0.004 -0.004 0.002 -0.005 0.020 0.953 -0.009 0.023 0.002 -0.003 0.010 -0.002 -0.016 0.014 0.005 0.007 0.014 -0.008 -0.001 0.013 0.014 -0.010 0.005 -0.008 -0.010 -0.001 -0.000 -0.001 0.002 0.001 -0.002 0.000 0.001 -0.003 0.001 0.000 -0.002 -0.003 0.000 -0.003 0.002 -0.005 -0.000 0.001 -0.000 0.008 0.001 -0.001 0.020 0.002 0.004 -0.004 0.002 -0.005 0.020
0.002 -0.024 -0.005 0.026 0.003 -0.001 0.058 -0.040 -0.034 -0.019 -0.009 0.875 -0.008 0.055 -0.002 0.006 -0.015 0.006 0.021 0.012 0.017 -0.008 -0.006 -0.015 -0.025 0.013 0.049 0.028 -0.008 0.012 0.001 -0.006 -0.003 0.001 -0.004 0.002 -0.005 0.002 -0.002 0.005 -0.003 0.008 0.000 -0.002 -0.003 0.001 -0.001 -0.002 0.003 -0.001 0.002 -0.024 -0.005 0.026 0.003 -0.001 0.058 -0.040 -0.034 -0.019
-0.006 -0.005 0.073 -0.011 0.038 -0.006 -0.028 0.000 0.019 -0.009 0.023 -0.008 0.874 0.008 -0.044 -0.012 -0.004 -0.002 0.003 0.005 -0.005 0.003 -0.005 -0.007 -0.011 -0.018 0.027 0.006 -0.016 0.000 -0.005 -0.004 -0.002 0.000 0.001 -0.000 -0.000 -0.000 0.001 -0.002 0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.001 0.002 0.000 -0.006 -0.005 0.073 -0.011 0.038 -0.006 -0.028 0.000 0.019 -0.009
0.015 0.022 0.006 -0.013 -0.005 -0.008 -0.021 0.021 0.015 0.008 0.002 0.055 0.008 0.943 0.012 0.005 -0.012 0.009 0.004 0.002 -0.014 -0.008 -0.014 0.008 0.001 -0.012 0.001 -0.004 -0.016 -0.000 0.000 0.002 -0.000 0.002 0.001 -0.003 0.001 0.004 0.002 -0.001 0.001 -0.003 -0.001 0.000 0.002 -0.001 0.001 0.003 -0.001 -0.000 0.015 0.022 0.006 -0.013 -0.005 -0.008 -0.021 0.021 0.015 0.008
-0.004 -0.007 0.039 0.003 0.029 0.016 -0.030 0.002 0.009 0.004 -0.003 -0.002 -0.044 0.012 0.956 -0.007 0.006 0.004 -0.005 0.007 -0.002 -0.010 0.006 0.005 -0.001 -0.024 0.006 -0.015 -0.004 -0.017 -0.002 -0.002 0.001 0.000 0.001 0.000 0.002 -0.001 -0.002 -0.000 0.001 -0.001 -0.002 0.001 -0.002 0.002 -0.001 0.000 0.000 -0.001 -0.004 -0.007 0.039 0.003 0.029 0.016 -0.030 0.002 0.009 0.004
0.013 0.008 0.020 -0.011 0.023 0.008 -0.009 -0.013 -0.001 -0.011 0.010 0.006 -0.012 0.005 -0.007 0.237 -0.084 -0.107 0.095 -0.091 0.016 -0.001 -0.040 -0.041 -0.063 0.012 -0.025 -0.005 0.071 0.004 0.001 -0.001 0.004 0.003 -0.001 -0.014 0.008 0.004 -0.008 0.004 0.009 -0.010 0.008 0.014 0.005 0.011 -0.003 -0.001 0.010 -0.003 0.013 0.008 0.020 -0.011 0.023 0.008 -0.009 -0.013 -0.001 -0.011
0.003 0.045 -0.020 0.005 -0.005 -0.016 -0.010 0.011 0.003 -0.008 -0.002 -0.015 -0.004 -0.012 0.006 -0.084 0.351 -0.124 -0.232 -0.078 0.007 -0.043 -0.016 0.006 0.005 -0.028 -0.006 -0.009 -0.055 0.001 -0.003 -0.023 0.008 0.018 0.016 -0.002 0.002 -0.001 0.005 -0.009 0.002 -0.006 0.019 -0.005 0.017 0.000 0.016 -0.006 0.005 -0.001 0.003 0.045 -0.020 0.005 -0.005 -0.016 -0.010 0.011 0.003 -0.008
-0.012 -0.028 0.003 0.006 -0.014 -0.007 -0.001 -0.005 -0.004 0.010 -0.016 0.006 -0.002 0.009 0.004 -0.107 -0.124 0.252 0.089 0.121 -0.010 -0.019 -0.003 0.011 0.044 0.009 0.009 -0.055 0.001 -0.006 0.006 0.009 -0.006 -0.009 -0.004 -0.001 -0.003 -0.004 0.004 0.000 -0.003 0.012 -0.030 -0.006 -0.010 -0.013 -0.006 0.013 -0.012 0.003 -0.012 -0.028 0.003 0.006 -0.014 -0.007 -0.001 -0.005 -0.004 0.010
-0.014 -0.017 0.014 -0.011 0.004 -0.012 0.009 -0.019 -0.002 0.003 0.014 0.021 0.003 0.004 -0.005 0.095 -0.232 0.089 0.298 0.089 -0.038 -0.004 0.011 -0.024 0.052 0.068 -0.041 0.002 0.122 -0.017 -0.004 0.004 0.004 -0.004 -0.006 0.007 0.005 -0.004 -0.009 0.008 -0.001 0.009 -0.009 0.003 -0.015 0.007 -0.009 0.001 -0.003 -0.003 -0.014 -0.017 0.014 -0.011 0.004 -0.012 0.009 -0.019 -0.002 0.003
0.009 -0.012 -0.002 0.004 -0.018 -0.008 -0.001 -0.000 -0.005 0.008 0.005 0.012 0.005 0.002 0.007 -0.091 -0.078 0.121 0.089 0.161 -0.043 -0.002 0.036 0.046 0.067 0.002 0.001 -0.003 0.017 -0.063 0.004 0.015 0.003 -0.012 -0.003 0.003 -0.002 -0.007 -0.002 0.000 -0.012 0.004 -0.007 -0.002 -0.001 -0.003 -0.006 0.000 -0.008 0.004 0.009 -0.012 -0.002 0.004 -0.018 -0.008 -0.001 -0.000 -0.005 0.008
0.013 0.010 0.015 -0.009 0.004 0.015 -0.027 -0.004 0.028 0.003 0.007 0.017 -0.005 -0.014 -0.002 0.016 0.007 -0.010 -0.038 -0.043 0.206 0.103 -0.023 -0.094 -0.031 0.007 0.028 -0.005 -0.048 0.040 0.028 -0.007 -0.011 0.001 -0.004 -0.007 -0.004 0.018 0.001 0.005 0.016 0.002 -0.004 -0.011 0.021 -0.004 -0.004 0.002 0.004 -0.007 0.013 0.010 0.015 -0.009 0.004 0.015 -0.027 -0.004 0.028 0.003
0.013 -0.009 0.004 -0.007 0.012 0.011 -0.004 -0.001 0.016 0.001 0.014 -0.008 0.003 -0.008 -0.010 -0.001 -0.043 -0.019 -0.004 -0.002 0.103 0.136 0.012 -0.050 0.001 -0.007 -0.031 0.016 -0.019 0.004 -0.005 0.017 0.010 -0.002 -0.002 -0.009 -0.004 0.013 -0.003 -0.001 0.009 -0.011 0.003 -0.005 0.019 -0.000 -0.008 0.001 0.003 -0.002 0.013 -0.009 0.004 -0.007 0.012 0.011 -0.004 -0.001 0.016 0.001
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Spin 2:
Wannier# 1
occupation:1.000
energy: 5.023 eV
Wannier# 2
occupation:1.000
energy: 5.739 eV
Wannier# 3
occupation:1.000
energy: 5.852 eV
Wannier# 4
occupation:1.000
energy: 5.833 eV
Wannier# 5
occupation:1.000
energy: 5.021 eV
Wannier# 6
occupation:1.000
energy: 5.079 eV
Wannier# 7
occupation:1.000
energy: 5.635 eV
Wannier# 8
occupation:1.000
energy: 5.952 eV
Wannier# 9
occupation:1.000
energy: 4.814 eV
Wannier# 10
occupation:1.000
energy: 5.437 eV
Wannier# 11
occupation:1.000
energy: 4.983 eV
Wannier# 12
occupation:1.000
energy: 5.563 eV
Wannier# 13
occupation:1.000
energy: 5.758 eV
Wannier# 14
occupation:1.000
energy: 5.475 eV
Wannier# 15
occupation:1.000
energy: 5.127 eV
Wannier# 16
occupation:1.000
energy: 2.907 eV
Wannier# 17
occupation:1.000
energy: 3.205 eV
Wannier# 18
occupation:1.000
energy: 3.106 eV
Wannier# 19
occupation:1.000
energy: 3.077 eV
Wannier# 20
occupation:1.000
energy: 2.956 eV
Wannier# 21
occupation:1.000
energy: 2.922 eV
Wannier# 22
occupation:1.000
energy: 3.024 eV
Wannier# 23
occupation:1.000
energy: 3.309 eV
Wannier# 24
occupation:1.000
energy: 2.991 eV
Wannier# 25
occupation:1.000
energy: 3.059 eV
Wannier# 26
occupation:1.000
energy: 2.940 eV
Wannier# 27
occupation:1.000
energy: 3.191 eV
Wannier# 28
occupation:1.000
energy: 3.071 eV
Wannier# 29
occupation:1.000
energy: 3.089 eV
Wannier# 30
occupation:1.000
energy: 2.951 eV
Wannier# 31
occupation:1.000
energy: 4.965 eV
Wannier# 32
occupation:1.000
energy: 5.667 eV
Wannier# 33
occupation:1.000
energy: 5.815 eV
Wannier# 34
occupation:1.000
energy: 5.624 eV
Wannier# 35
occupation:1.000
energy: 5.262 eV
Wannier# 36
occupation:1.000
energy: 5.083 eV
Wannier# 37
occupation:1.000
energy: 5.662 eV
Wannier# 38
occupation:1.000
energy: 5.811 eV
Wannier# 39
occupation:1.000
energy: 5.620 eV
Wannier# 40
occupation:1.000
energy: 4.998 eV
Wannier# 41
occupation:1.000
energy: 5.042 eV
Wannier# 42
occupation:1.000
energy: 5.553 eV
Wannier# 43
occupation:1.000
energy: 5.971 eV
Wannier# 44
occupation:1.000
energy: 4.822 eV
Wannier# 45
occupation:1.000
energy: 5.439 eV
Wannier# 46
occupation:1.000
energy: 2.941 eV
Wannier# 47
occupation:1.000
energy: 3.206 eV
Wannier# 48
occupation:1.000
energy: 3.068 eV
Wannier# 49
occupation:1.000
energy: 3.084 eV
Wannier# 50
occupation:1.000
energy: 2.961 eV
Wannier# 51
occupation:1.000
energy: 2.904 eV
Wannier# 52
occupation:1.000
energy: 3.199 eV
Wannier# 53
occupation:1.000
energy: 3.122 eV
Wannier# 54
occupation:1.000
energy: 3.074 eV
Wannier# 55
occupation:1.000
energy: 2.966 eV
Wannier# 56
occupation:1.000
energy: 2.933 eV
Wannier# 57
occupation:1.000
energy: 3.017 eV
Wannier# 58
occupation:1.000
energy: 3.296 eV
Wannier# 59
occupation:1.000
energy: 2.986 eV
Wannier# 60
occupation:1.000
energy: 3.071 eV
Wannier occupation matrix:
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Hamiltonian is in the AMULET format, 65 k-points
ATTENTION: All k-points weights are real weights
Projected Hamiltonian eigenvalues (eV):
spin1 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0565 0.0803 0.1017 0.1463 0.1623 0.2109 0.3682 0.5168 0.6797 0.7057 0.8354 1.4054 1.4846 1.6587 1.9443 2.0094 2.0631 2.1307 2.1764 2.4029 2.4853 2.6512 2.6774 2.7106 2.7794 2.8609 2.9001 2.9409 3.0782 3.2836 3.5249 3.5500 3.6334 3.6844 3.7559 3.9657 4.2157 4.6650 4.8461 5.1604 5.2674 5.4512 5.6567 5.7734 5.9048 6.4234 6.7288 7.2133 8.0094
Projected Hamiltonian eigenvalues (eV):
spin2 1.6730 1.7188 1.8749 1.9691 2.0185 2.0466 2.1107 2.1446 2.4640 2.5047 2.5946 2.6312 2.6605 2.7433 2.7548 2.7859 2.8365 2.8855 3.0087 3.0324 3.1650 3.2558 3.2918 3.3286 3.6163 3.6644 3.6836 3.7424 3.8301 4.0589 4.0942 4.2840 4.4507 4.5404 4.6220 4.6801 4.8763 4.9686 5.0129 5.1611 5.2332 5.3512 5.4645 5.5070 5.6350 5.7300 5.7658 5.8874 5.9432 6.0555 6.1997 6.3127 6.3943 6.5566 6.6314 6.6622 6.9225 7.0218 7.0816 7.1139
WANNIER_HAM : 1h18m CPU 11m27.71s WALL
This run was terminated on: 5: 7:15 18Jul2020
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JOB DONE.
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