! Pwscf input file created with ciftopw.py ! Compound: Nb5Ga13 &control calculation = 'bands' prefix = 'Nb5Ga13' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 38.2778624110155974 celldm(2) = 1.0000000000000000 celldm(3) = 0.1865147199125578 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9826061296279699 nat = 18 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 267.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 372 0.00000000 0.00000000 0.00000000 1.0 0.00600460 0.00600460 0.00000000 1.0 0.01200921 0.01200921 0.00000000 1.0 0.01801381 0.01801381 0.00000000 1.0 0.02401841 0.02401841 0.00000000 1.0 0.03002301 0.03002301 0.00000000 1.0 0.03602762 0.03602762 0.00000000 1.0 0.04203222 0.04203222 0.00000000 1.0 0.04803682 0.04803682 0.00000000 1.0 0.05404142 0.05404142 0.00000000 1.0 0.06004603 0.06004603 0.00000000 1.0 0.06605063 0.06605063 0.00000000 1.0 0.07205523 0.07205523 0.00000000 1.0 0.07805983 0.07805983 0.00000000 1.0 0.08406444 0.08406444 0.00000000 1.0 0.09006904 0.09006904 0.00000000 1.0 0.09607364 0.09607364 0.00000000 1.0 0.10207824 0.10207824 0.00000000 1.0 0.10808285 0.10808285 0.00000000 1.0 0.11408745 0.11408745 0.00000000 1.0 0.12009205 0.12009205 0.00000000 1.0 0.12609665 0.12609665 0.00000000 1.0 0.13210126 0.13210126 0.00000000 1.0 0.13810586 0.13810586 0.00000000 1.0 0.14411046 0.14411046 0.00000000 1.0 0.15011506 0.15011506 0.00000000 1.0 0.15611967 0.15611967 0.00000000 1.0 0.16212427 0.16212427 0.00000000 1.0 0.16812887 0.16812887 0.00000000 1.0 0.17413348 0.17413348 0.00000000 1.0 0.18013808 0.18013808 0.00000000 1.0 0.18614268 0.18614268 0.00000000 1.0 0.19214728 0.19214728 0.00000000 1.0 0.19815189 0.19815189 0.00000000 1.0 0.20415649 0.20415649 0.00000000 1.0 0.21016109 0.21016109 0.00000000 1.0 0.21616569 0.21616569 0.00000000 1.0 0.22217030 0.22217030 0.00000000 1.0 0.22817490 0.22817490 0.00000000 1.0 0.23417950 0.23417950 0.00000000 1.0 0.24018410 0.24018410 0.00000000 1.0 0.24618871 0.24618871 0.00000000 1.0 0.25219331 0.25219331 0.00000000 1.0 0.25219331 0.25219331 0.00000000 1.0 0.18914498 0.31414498 0.00000000 1.0 0.12609665 0.37609665 0.00000000 1.0 0.06304833 0.43804833 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01190476 1.0 -0.00000000 0.50000000 0.02380952 1.0 -0.00000000 0.50000000 0.03571429 1.0 -0.00000000 0.50000000 0.04761905 1.0 -0.00000000 0.50000000 0.05952381 1.0 -0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.09523810 1.0 -0.00000000 0.50000000 0.10714286 1.0 -0.00000000 0.50000000 0.11904762 1.0 -0.00000000 0.50000000 0.13095238 1.0 -0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.15476190 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.17857143 1.0 -0.00000000 0.50000000 0.19047619 1.0 -0.00000000 0.50000000 0.20238095 1.0 -0.00000000 0.50000000 0.21428571 1.0 -0.00000000 0.50000000 0.22619048 1.0 -0.00000000 0.50000000 0.23809524 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.26190476 1.0 -0.00000000 0.50000000 0.27380952 1.0 -0.00000000 0.50000000 0.28571429 1.0 -0.00000000 0.50000000 0.29761905 1.0 -0.00000000 0.50000000 0.30952381 1.0 -0.00000000 0.50000000 0.32142857 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.34523810 1.0 -0.00000000 0.50000000 0.35714286 1.0 -0.00000000 0.50000000 0.36904762 1.0 -0.00000000 0.50000000 0.38095238 1.0 -0.00000000 0.50000000 0.39285714 1.0 -0.00000000 0.50000000 0.40476190 1.0 -0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.42857143 1.0 -0.00000000 0.50000000 0.44047619 1.0 -0.00000000 0.50000000 0.45238095 1.0 -0.00000000 0.50000000 0.46428571 1.0 -0.00000000 0.50000000 0.47619048 1.0 -0.00000000 0.50000000 0.48809524 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.06304833 0.43804833 0.50000000 1.0 0.12609665 0.37609665 0.50000000 1.0 0.18914498 0.31414498 0.50000000 1.0 0.25219331 0.25219331 0.50000000 1.0 0.25219331 0.25219331 0.50000000 1.0 0.24618871 0.24618871 0.50000000 1.0 0.24018410 0.24018410 0.50000000 1.0 0.23417950 0.23417950 0.50000000 1.0 0.22817490 0.22817490 0.50000000 1.0 0.22217030 0.22217030 0.50000000 1.0 0.21616569 0.21616569 0.50000000 1.0 0.21016109 0.21016109 0.50000000 1.0 0.20415649 0.20415649 0.50000000 1.0 0.19815189 0.19815189 0.50000000 1.0 0.19214728 0.19214728 0.50000000 1.0 0.18614268 0.18614268 0.50000000 1.0 0.18013808 0.18013808 0.50000000 1.0 0.17413348 0.17413348 0.50000000 1.0 0.16812887 0.16812887 0.50000000 1.0 0.16212427 0.16212427 0.50000000 1.0 0.15611967 0.15611967 0.50000000 1.0 0.15011506 0.15011506 0.50000000 1.0 0.14411046 0.14411046 0.50000000 1.0 0.13810586 0.13810586 0.50000000 1.0 0.13210126 0.13210126 0.50000000 1.0 0.12609665 0.12609665 0.50000000 1.0 0.12009205 0.12009205 0.50000000 1.0 0.11408745 0.11408745 0.50000000 1.0 0.10808285 0.10808285 0.50000000 1.0 0.10207824 0.10207824 0.50000000 1.0 0.09607364 0.09607364 0.50000000 1.0 0.09006904 0.09006904 0.50000000 1.0 0.08406444 0.08406444 0.50000000 1.0 0.07805983 0.07805983 0.50000000 1.0 0.07205523 0.07205523 0.50000000 1.0 0.06605063 0.06605063 0.50000000 1.0 0.06004603 0.06004603 0.50000000 1.0 0.05404142 0.05404142 0.50000000 1.0 0.04803682 0.04803682 0.50000000 1.0 0.04203222 0.04203222 0.50000000 1.0 0.03602762 0.03602762 0.50000000 1.0 0.03002301 0.03002301 0.50000000 1.0 0.02401841 0.02401841 0.50000000 1.0 0.01801381 0.01801381 0.50000000 1.0 0.01200921 0.01200921 0.50000000 1.0 0.00600460 0.00600460 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48809524 1.0 0.00000000 0.00000000 0.47619048 1.0 -0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.44047619 1.0 -0.00000000 0.00000000 0.42857143 1.0 -0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.40476190 1.0 -0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.36904762 1.0 0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.34523810 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.32142857 1.0 -0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.29761905 1.0 0.00000000 -0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.27380952 1.0 0.00000000 0.00000000 0.26190476 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.22619048 1.0 -0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.20238095 1.0 0.00000000 0.00000000 0.19047619 1.0 -0.00000000 0.00000000 0.17857143 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.15476190 1.0 -0.00000000 0.00000000 0.14285714 1.0 0.00000000 -0.00000000 0.13095238 1.0 -0.00000000 0.00000000 0.11904762 1.0 0.00000000 -0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.05952381 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 -0.00000000 0.03571429 1.0 0.00000000 -0.00000000 0.02380952 1.0 -0.00000000 0.00000000 0.01190476 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49409984 0.50590016 0.00000000 1.0 -0.48819968 0.51180032 0.00000000 1.0 -0.48229952 0.51770048 0.00000000 1.0 -0.47639936 0.52360064 0.00000000 1.0 -0.47049920 0.52950080 0.00000000 1.0 -0.46459904 0.53540096 0.00000000 1.0 -0.45869888 0.54130112 0.00000000 1.0 -0.45279873 0.54720127 0.00000000 1.0 -0.44689857 0.55310143 0.00000000 1.0 -0.44099841 0.55900159 0.00000000 1.0 -0.43509825 0.56490175 0.00000000 1.0 -0.42919809 0.57080191 0.00000000 1.0 -0.42329793 0.57670207 0.00000000 1.0 -0.41739777 0.58260223 0.00000000 1.0 -0.41149761 0.58850239 0.00000000 1.0 -0.40559745 0.59440255 0.00000000 1.0 -0.39969729 0.60030271 0.00000000 1.0 -0.39379713 0.60620287 0.00000000 1.0 -0.38789697 0.61210303 0.00000000 1.0 -0.38199681 0.61800319 0.00000000 1.0 -0.37609665 0.62390335 0.00000000 1.0 -0.37019650 0.62980350 0.00000000 1.0 -0.36429634 0.63570366 0.00000000 1.0 -0.35839618 0.64160382 0.00000000 1.0 -0.35249602 0.64750398 0.00000000 1.0 -0.34659586 0.65340414 0.00000000 1.0 -0.34069570 0.65930430 0.00000000 1.0 -0.33479554 0.66520446 0.00000000 1.0 -0.32889538 0.67110462 0.00000000 1.0 -0.32299522 0.67700478 0.00000000 1.0 -0.31709506 0.68290494 0.00000000 1.0 -0.31119490 0.68880510 0.00000000 1.0 -0.30529474 0.69470526 0.00000000 1.0 -0.29939458 0.70060542 0.00000000 1.0 -0.29349442 0.70650558 0.00000000 1.0 -0.28759426 0.71240574 0.00000000 1.0 -0.28169411 0.71830589 0.00000000 1.0 -0.27579395 0.72420605 0.00000000 1.0 -0.26989379 0.73010621 0.00000000 1.0 -0.26399363 0.73600637 0.00000000 1.0 -0.25809347 0.74190653 0.00000000 1.0 -0.25219331 0.74780669 0.00000000 1.0 -0.25219331 0.74780669 0.00000000 1.0 -0.25219331 0.74780669 0.01190476 1.0 -0.25219331 0.74780669 0.02380952 1.0 -0.25219331 0.74780669 0.03571429 1.0 -0.25219331 0.74780669 0.04761905 1.0 -0.25219331 0.74780669 0.05952381 1.0 -0.25219331 0.74780669 0.07142857 1.0 -0.25219331 0.74780669 0.08333333 1.0 -0.25219331 0.74780669 0.09523810 1.0 -0.25219331 0.74780669 0.10714286 1.0 -0.25219331 0.74780669 0.11904762 1.0 -0.25219331 0.74780669 0.13095238 1.0 -0.25219331 0.74780669 0.14285714 1.0 -0.25219331 0.74780669 0.15476190 1.0 -0.25219331 0.74780669 0.16666667 1.0 -0.25219331 0.74780669 0.17857143 1.0 -0.25219331 0.74780669 0.19047619 1.0 -0.25219331 0.74780669 0.20238095 1.0 -0.25219331 0.74780669 0.21428571 1.0 -0.25219331 0.74780669 0.22619048 1.0 -0.25219331 0.74780669 0.23809524 1.0 -0.25219331 0.74780669 0.25000000 1.0 -0.25219331 0.74780669 0.26190476 1.0 -0.25219331 0.74780669 0.27380952 1.0 -0.25219331 0.74780669 0.28571429 1.0 -0.25219331 0.74780669 0.29761905 1.0 -0.25219331 0.74780669 0.30952381 1.0 -0.25219331 0.74780669 0.32142857 1.0 -0.25219331 0.74780669 0.33333333 1.0 -0.25219331 0.74780669 0.34523810 1.0 -0.25219331 0.74780669 0.35714286 1.0 -0.25219331 0.74780669 0.36904762 1.0 -0.25219331 0.74780669 0.38095238 1.0 -0.25219331 0.74780669 0.39285714 1.0 -0.25219331 0.74780669 0.40476190 1.0 -0.25219331 0.74780669 0.41666667 1.0 -0.25219331 0.74780669 0.42857143 1.0 -0.25219331 0.74780669 0.44047619 1.0 -0.25219331 0.74780669 0.45238095 1.0 -0.25219331 0.74780669 0.46428571 1.0 -0.25219331 0.74780669 0.47619048 1.0 -0.25219331 0.74780669 0.48809524 1.0 -0.25219331 0.74780669 0.50000000 1.0 -0.25219331 0.74780669 0.50000000 1.0 -0.25809347 0.74190653 0.50000000 1.0 -0.26399363 0.73600637 0.50000000 1.0 -0.26989379 0.73010621 0.50000000 1.0 -0.27579395 0.72420605 0.50000000 1.0 -0.28169411 0.71830589 0.50000000 1.0 -0.28759426 0.71240574 0.50000000 1.0 -0.29349442 0.70650558 0.50000000 1.0 -0.29939458 0.70060542 0.50000000 1.0 -0.30529474 0.69470526 0.50000000 1.0 -0.31119490 0.68880510 0.50000000 1.0 -0.31709506 0.68290494 0.50000000 1.0 -0.32299522 0.67700478 0.50000000 1.0 -0.32889538 0.67110462 0.50000000 1.0 -0.33479554 0.66520446 0.50000000 1.0 -0.34069570 0.65930430 0.50000000 1.0 -0.34659586 0.65340414 0.50000000 1.0 -0.35249602 0.64750398 0.50000000 1.0 -0.35839618 0.64160382 0.50000000 1.0 -0.36429634 0.63570366 0.50000000 1.0 -0.37019650 0.62980350 0.50000000 1.0 -0.37609665 0.62390335 0.50000000 1.0 -0.38199681 0.61800319 0.50000000 1.0 -0.38789697 0.61210303 0.50000000 1.0 -0.39379713 0.60620287 0.50000000 1.0 -0.39969729 0.60030271 0.50000000 1.0 -0.40559745 0.59440255 0.50000000 1.0 -0.41149761 0.58850239 0.50000000 1.0 -0.41739777 0.58260223 0.50000000 1.0 -0.42329793 0.57670207 0.50000000 1.0 -0.42919809 0.57080191 0.50000000 1.0 -0.43509825 0.56490175 0.50000000 1.0 -0.44099841 0.55900159 0.50000000 1.0 -0.44689857 0.55310143 0.50000000 1.0 -0.45279873 0.54720127 0.50000000 1.0 -0.45869888 0.54130112 0.50000000 1.0 -0.46459904 0.53540096 0.50000000 1.0 -0.47049920 0.52950080 0.50000000 1.0 -0.47639936 0.52360064 0.50000000 1.0 -0.48229952 0.51770048 0.50000000 1.0 -0.48819968 0.51180032 0.50000000 1.0 -0.49409984 0.50590016 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48809524 1.0 -0.50000000 0.50000000 0.47619048 1.0 -0.50000000 0.50000000 0.46428571 1.0 -0.50000000 0.50000000 0.45238095 1.0 -0.50000000 0.50000000 0.44047619 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.40476190 1.0 -0.50000000 0.50000000 0.39285714 1.0 -0.50000000 0.50000000 0.38095238 1.0 -0.50000000 0.50000000 0.36904762 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.34523810 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.32142857 1.0 -0.50000000 0.50000000 0.30952381 1.0 -0.50000000 0.50000000 0.29761905 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.27380952 1.0 -0.50000000 0.50000000 0.26190476 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23809524 1.0 -0.50000000 0.50000000 0.22619048 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.20238095 1.0 -0.50000000 0.50000000 0.19047619 1.0 -0.50000000 0.50000000 0.17857143 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.15476190 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.13095238 1.0 -0.50000000 0.50000000 0.11904762 1.0 -0.50000000 0.50000000 0.10714286 1.0 -0.50000000 0.50000000 0.09523810 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.05952381 1.0 -0.50000000 0.50000000 0.04761905 1.0 -0.50000000 0.50000000 0.03571429 1.0 -0.50000000 0.50000000 0.02380952 1.0 -0.50000000 0.50000000 0.01190476 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0