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 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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: 1.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 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