! Pwscf input file created with ciftopw.py ! Compound: BaCu4S3 &control calculation = 'bands' prefix = 'BaCu4S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6490287870469036 celldm(2) = 1.0000000000000000 celldm(3) = 1.4361970296594950 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8421393541713987 nat = 16 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 304 0.00000000 0.00000000 0.00000000 1.0 0.00631218 0.00631218 0.00000000 1.0 0.01262435 0.01262435 0.00000000 1.0 0.01893653 0.01893653 0.00000000 1.0 0.02524870 0.02524870 0.00000000 1.0 0.03156088 0.03156088 0.00000000 1.0 0.03787305 0.03787305 0.00000000 1.0 0.04418523 0.04418523 0.00000000 1.0 0.05049740 0.05049740 0.00000000 1.0 0.05680958 0.05680958 0.00000000 1.0 0.06312176 0.06312176 0.00000000 1.0 0.06943393 0.06943393 0.00000000 1.0 0.07574611 0.07574611 0.00000000 1.0 0.08205828 0.08205828 0.00000000 1.0 0.08837046 0.08837046 0.00000000 1.0 0.09468263 0.09468263 0.00000000 1.0 0.10099481 0.10099481 0.00000000 1.0 0.10730698 0.10730698 0.00000000 1.0 0.11361916 0.11361916 0.00000000 1.0 0.11993134 0.11993134 0.00000000 1.0 0.12624351 0.12624351 0.00000000 1.0 0.13255569 0.13255569 0.00000000 1.0 0.13886786 0.13886786 0.00000000 1.0 0.14518004 0.14518004 0.00000000 1.0 0.15149221 0.15149221 0.00000000 1.0 0.15780439 0.15780439 0.00000000 1.0 0.16411656 0.16411656 0.00000000 1.0 0.17042874 0.17042874 0.00000000 1.0 0.17674092 0.17674092 0.00000000 1.0 0.18305309 0.18305309 0.00000000 1.0 0.18936527 0.18936527 0.00000000 1.0 0.19567744 0.19567744 0.00000000 1.0 0.20198962 0.20198962 0.00000000 1.0 0.20830179 0.20830179 0.00000000 1.0 0.21461397 0.21461397 0.00000000 1.0 0.22092614 0.22092614 0.00000000 1.0 0.22723832 0.22723832 0.00000000 1.0 0.23355050 0.23355050 0.00000000 1.0 0.23986267 0.23986267 0.00000000 1.0 0.24617485 0.24617485 0.00000000 1.0 0.25248702 0.25248702 0.00000000 1.0 0.25879920 0.25879920 0.00000000 1.0 0.26511137 0.26511137 0.00000000 1.0 0.27142355 0.27142355 0.00000000 1.0 0.27142355 0.27142355 0.00000000 1.0 0.24880492 0.29047159 0.00000000 1.0 0.22618629 0.30951962 0.00000000 1.0 0.20356766 0.32856766 0.00000000 1.0 0.18094903 0.34761570 0.00000000 1.0 0.15833040 0.36666374 0.00000000 1.0 0.13571177 0.38571177 0.00000000 1.0 0.11309315 0.40475981 0.00000000 1.0 0.09047452 0.42380785 0.00000000 1.0 0.06785589 0.44285589 0.00000000 1.0 0.04523726 0.46190392 0.00000000 1.0 0.02261863 0.48095196 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03125000 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.09375000 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.15625000 1.0 0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.21875000 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.28125000 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.34375000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.40625000 1.0 0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.46875000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02261863 0.48095196 0.50000000 1.0 0.04523726 0.46190392 0.50000000 1.0 0.06785589 0.44285589 0.50000000 1.0 0.09047452 0.42380785 0.50000000 1.0 0.11309315 0.40475981 0.50000000 1.0 0.13571177 0.38571177 0.50000000 1.0 0.15833040 0.36666374 0.50000000 1.0 0.18094903 0.34761570 0.50000000 1.0 0.20356766 0.32856766 0.50000000 1.0 0.22618629 0.30951962 0.50000000 1.0 0.24880492 0.29047159 0.50000000 1.0 0.27142355 0.27142355 0.50000000 1.0 0.27142355 0.27142355 0.50000000 1.0 0.26511137 0.26511137 0.50000000 1.0 0.25879920 0.25879920 0.50000000 1.0 0.25248702 0.25248702 0.50000000 1.0 0.24617485 0.24617485 0.50000000 1.0 0.23986267 0.23986267 0.50000000 1.0 0.23355050 0.23355050 0.50000000 1.0 0.22723832 0.22723832 0.50000000 1.0 0.22092614 0.22092614 0.50000000 1.0 0.21461397 0.21461397 0.50000000 1.0 0.20830179 0.20830179 0.50000000 1.0 0.20198962 0.20198962 0.50000000 1.0 0.19567744 0.19567744 0.50000000 1.0 0.18936527 0.18936527 0.50000000 1.0 0.18305309 0.18305309 0.50000000 1.0 0.17674092 0.17674092 0.50000000 1.0 0.17042874 0.17042874 0.50000000 1.0 0.16411656 0.16411656 0.50000000 1.0 0.15780439 0.15780439 0.50000000 1.0 0.15149221 0.15149221 0.50000000 1.0 0.14518004 0.14518004 0.50000000 1.0 0.13886786 0.13886786 0.50000000 1.0 0.13255569 0.13255569 0.50000000 1.0 0.12624351 0.12624351 0.50000000 1.0 0.11993134 0.11993134 0.50000000 1.0 0.11361916 0.11361916 0.50000000 1.0 0.10730698 0.10730698 0.50000000 1.0 0.10099481 0.10099481 0.50000000 1.0 0.09468263 0.09468263 0.50000000 1.0 0.08837046 0.08837046 0.50000000 1.0 0.08205828 0.08205828 0.50000000 1.0 0.07574611 0.07574611 0.50000000 1.0 0.06943393 0.06943393 0.50000000 1.0 0.06312176 0.06312176 0.50000000 1.0 0.05680958 0.05680958 0.50000000 1.0 0.05049740 0.05049740 0.50000000 1.0 0.04418523 0.04418523 0.50000000 1.0 0.03787305 0.03787305 0.50000000 1.0 0.03156088 0.03156088 0.50000000 1.0 0.02524870 0.02524870 0.50000000 1.0 0.01893653 0.01893653 0.50000000 1.0 0.01262435 0.01262435 0.50000000 1.0 0.00631218 0.00631218 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.46875000 1.0 -0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.40625000 1.0 -0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.34375000 1.0 -0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.21875000 1.0 -0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 -0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.09375000 1.0 0.00000000 -0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02173913 0.02173913 0.00000000 1.0 -0.04347826 0.04347826 0.00000000 1.0 -0.06521739 0.06521739 0.00000000 1.0 -0.08695652 0.08695652 0.00000000 1.0 -0.10869565 0.10869565 0.00000000 1.0 -0.13043478 0.13043478 0.00000000 1.0 -0.15217391 0.15217391 0.00000000 1.0 -0.17391304 0.17391304 0.00000000 1.0 -0.19565217 0.19565217 0.00000000 1.0 -0.21739130 0.21739130 0.00000000 1.0 -0.23913043 0.23913043 0.00000000 1.0 -0.26086957 0.26086957 0.00000000 1.0 -0.28260870 0.28260870 0.00000000 1.0 -0.30434783 0.30434783 0.00000000 1.0 -0.32608696 0.32608696 0.00000000 1.0 -0.34782609 0.34782609 0.00000000 1.0 -0.36956522 0.36956522 0.00000000 1.0 -0.39130435 0.39130435 0.00000000 1.0 -0.41304348 0.41304348 0.00000000 1.0 -0.43478261 0.43478261 0.00000000 1.0 -0.45652174 0.45652174 0.00000000 1.0 -0.47826087 0.47826087 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49365065 0.50634935 0.00000000 1.0 -0.48730131 0.51269869 0.00000000 1.0 -0.48095196 0.51904804 0.00000000 1.0 -0.47460262 0.52539738 0.00000000 1.0 -0.46825327 0.53174673 0.00000000 1.0 -0.46190392 0.53809608 0.00000000 1.0 -0.45555458 0.54444542 0.00000000 1.0 -0.44920523 0.55079477 0.00000000 1.0 -0.44285589 0.55714411 0.00000000 1.0 -0.43650654 0.56349346 0.00000000 1.0 -0.43015720 0.56984280 0.00000000 1.0 -0.42380785 0.57619215 0.00000000 1.0 -0.41745850 0.58254150 0.00000000 1.0 -0.41110916 0.58889084 0.00000000 1.0 -0.40475981 0.59524019 0.00000000 1.0 -0.39841047 0.60158953 0.00000000 1.0 -0.39206112 0.60793888 0.00000000 1.0 -0.38571177 0.61428823 0.00000000 1.0 -0.37936243 0.62063757 0.00000000 1.0 -0.37301308 0.62698692 0.00000000 1.0 -0.36666374 0.63333626 0.00000000 1.0 -0.36031439 0.63968561 0.00000000 1.0 -0.35396504 0.64603496 0.00000000 1.0 -0.34761570 0.65238430 0.00000000 1.0 -0.34126635 0.65873365 0.00000000 1.0 -0.33491701 0.66508299 0.00000000 1.0 -0.32856766 0.67143234 0.00000000 1.0 -0.32221832 0.67778168 0.00000000 1.0 -0.31586897 0.68413103 0.00000000 1.0 -0.30951962 0.69048038 0.00000000 1.0 -0.30317028 0.69682972 0.00000000 1.0 -0.29682093 0.70317907 0.00000000 1.0 -0.29047159 0.70952841 0.00000000 1.0 -0.28412224 0.71587776 0.00000000 1.0 -0.27777289 0.72222711 0.00000000 1.0 -0.27142355 0.72857645 0.00000000 1.0 -0.27142355 0.72857645 0.00000000 1.0 -0.27142355 0.72857645 0.03125000 1.0 -0.27142355 0.72857645 0.06250000 1.0 -0.27142355 0.72857645 0.09375000 1.0 -0.27142355 0.72857645 0.12500000 1.0 -0.27142355 0.72857645 0.15625000 1.0 -0.27142355 0.72857645 0.18750000 1.0 -0.27142355 0.72857645 0.21875000 1.0 -0.27142355 0.72857645 0.25000000 1.0 -0.27142355 0.72857645 0.28125000 1.0 -0.27142355 0.72857645 0.31250000 1.0 -0.27142355 0.72857645 0.34375000 1.0 -0.27142355 0.72857645 0.37500000 1.0 -0.27142355 0.72857645 0.40625000 1.0 -0.27142355 0.72857645 0.43750000 1.0 -0.27142355 0.72857645 0.46875000 1.0 -0.27142355 0.72857645 0.50000000 1.0 -0.27142355 0.72857645 0.50000000 1.0 -0.27777289 0.72222711 0.50000000 1.0 -0.28412224 0.71587776 0.50000000 1.0 -0.29047159 0.70952841 0.50000000 1.0 -0.29682093 0.70317907 0.50000000 1.0 -0.30317028 0.69682972 0.50000000 1.0 -0.30951962 0.69048038 0.50000000 1.0 -0.31586897 0.68413103 0.50000000 1.0 -0.32221832 0.67778168 0.50000000 1.0 -0.32856766 0.67143234 0.50000000 1.0 -0.33491701 0.66508299 0.50000000 1.0 -0.34126635 0.65873365 0.50000000 1.0 -0.34761570 0.65238430 0.50000000 1.0 -0.35396504 0.64603496 0.50000000 1.0 -0.36031439 0.63968561 0.50000000 1.0 -0.36666374 0.63333626 0.50000000 1.0 -0.37301308 0.62698692 0.50000000 1.0 -0.37936243 0.62063757 0.50000000 1.0 -0.38571177 0.61428823 0.50000000 1.0 -0.39206112 0.60793888 0.50000000 1.0 -0.39841047 0.60158953 0.50000000 1.0 -0.40475981 0.59524019 0.50000000 1.0 -0.41110916 0.58889084 0.50000000 1.0 -0.41745850 0.58254150 0.50000000 1.0 -0.42380785 0.57619215 0.50000000 1.0 -0.43015720 0.56984280 0.50000000 1.0 -0.43650654 0.56349346 0.50000000 1.0 -0.44285589 0.55714411 0.50000000 1.0 -0.44920523 0.55079477 0.50000000 1.0 -0.45555458 0.54444542 0.50000000 1.0 -0.46190392 0.53809608 0.50000000 1.0 -0.46825327 0.53174673 0.50000000 1.0 -0.47460262 0.52539738 0.50000000 1.0 -0.48095196 0.51904804 0.50000000 1.0 -0.48730131 0.51269869 0.50000000 1.0 -0.49365065 0.50634935 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46875000 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.40625000 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.34375000 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.28125000 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.21875000 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.15625000 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.09375000 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.03125000 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02173913 0.02173913 0.50000000 1.0 -0.04347826 0.04347826 0.50000000 1.0 -0.06521739 0.06521739 0.50000000 1.0 -0.08695652 0.08695652 0.50000000 1.0 -0.10869565 0.10869565 0.50000000 1.0 -0.13043478 0.13043478 0.50000000 1.0 -0.15217391 0.15217391 0.50000000 1.0 -0.17391304 0.17391304 0.50000000 1.0 -0.19565217 0.19565217 0.50000000 1.0 -0.21739130 0.21739130 0.50000000 1.0 -0.23913043 0.23913043 0.50000000 1.0 -0.26086957 0.26086957 0.50000000 1.0 -0.28260870 0.28260870 0.50000000 1.0 -0.30434783 0.30434783 0.50000000 1.0 -0.32608696 0.32608696 0.50000000 1.0 -0.34782609 0.34782609 0.50000000 1.0 -0.36956522 0.36956522 0.50000000 1.0 -0.39130435 0.39130435 0.50000000 1.0 -0.41304348 0.41304348 0.50000000 1.0 -0.43478261 0.43478261 0.50000000 1.0 -0.45652174 0.45652174 0.50000000 1.0 -0.47826087 0.47826087 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0