! Pwscf input file created with ciftopw.py ! Compound: AlV3 &control calculation = 'bands' prefix = 'AlV3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3087902218140002 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 250 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01562500 0.00000000 1.0 0.00000000 0.03125000 0.00000000 1.0 0.00000000 0.04687500 0.00000000 1.0 0.00000000 0.06250000 0.00000000 1.0 0.00000000 0.07812500 0.00000000 1.0 0.00000000 0.09375000 0.00000000 1.0 0.00000000 0.10937500 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.14062500 0.00000000 1.0 0.00000000 0.15625000 0.00000000 1.0 0.00000000 0.17187500 0.00000000 1.0 0.00000000 0.18750000 0.00000000 1.0 0.00000000 0.20312500 0.00000000 1.0 0.00000000 0.21875000 0.00000000 1.0 0.00000000 0.23437500 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.26562500 0.00000000 1.0 0.00000000 0.28125000 0.00000000 1.0 0.00000000 0.29687500 0.00000000 1.0 0.00000000 0.31250000 0.00000000 1.0 0.00000000 0.32812500 0.00000000 1.0 0.00000000 0.34375000 0.00000000 1.0 0.00000000 0.35937500 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.39062500 0.00000000 1.0 0.00000000 0.40625000 0.00000000 1.0 0.00000000 0.42187500 0.00000000 1.0 0.00000000 0.43750000 0.00000000 1.0 0.00000000 0.45312500 0.00000000 1.0 0.00000000 0.46875000 0.00000000 1.0 0.00000000 0.48437500 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01562500 0.50000000 0.00000000 1.0 0.03125000 0.50000000 0.00000000 1.0 0.04687500 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.07812500 0.50000000 0.00000000 1.0 0.09375000 0.50000000 0.00000000 1.0 0.10937500 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.14062500 0.50000000 0.00000000 1.0 0.15625000 0.50000000 0.00000000 1.0 0.17187500 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.20312500 0.50000000 0.00000000 1.0 0.21875000 0.50000000 0.00000000 1.0 0.23437500 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.26562500 0.50000000 0.00000000 1.0 0.28125000 0.50000000 0.00000000 1.0 0.29687500 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.32812500 0.50000000 0.00000000 1.0 0.34375000 0.50000000 0.00000000 1.0 0.35937500 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.39062500 0.50000000 0.00000000 1.0 0.40625000 0.50000000 0.00000000 1.0 0.42187500 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.45312500 0.50000000 0.00000000 1.0 0.46875000 0.50000000 0.00000000 1.0 0.48437500 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48913043 0.48913043 0.00000000 1.0 0.47826087 0.47826087 0.00000000 1.0 0.46739130 0.46739130 0.00000000 1.0 0.45652174 0.45652174 0.00000000 1.0 0.44565217 0.44565217 0.00000000 1.0 0.43478261 0.43478261 0.00000000 1.0 0.42391304 0.42391304 0.00000000 1.0 0.41304348 0.41304348 0.00000000 1.0 0.40217391 0.40217391 0.00000000 1.0 0.39130435 0.39130435 0.00000000 1.0 0.38043478 0.38043478 0.00000000 1.0 0.36956522 0.36956522 0.00000000 1.0 0.35869565 0.35869565 0.00000000 1.0 0.34782609 0.34782609 0.00000000 1.0 0.33695652 0.33695652 0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.31521739 0.31521739 0.00000000 1.0 0.30434783 0.30434783 0.00000000 1.0 0.29347826 0.29347826 0.00000000 1.0 0.28260870 0.28260870 0.00000000 1.0 0.27173913 0.27173913 0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.23913043 0.23913043 0.00000000 1.0 0.22826087 0.22826087 0.00000000 1.0 0.21739130 0.21739130 0.00000000 1.0 0.20652174 0.20652174 0.00000000 1.0 0.19565217 0.19565217 0.00000000 1.0 0.18478261 0.18478261 0.00000000 1.0 0.17391304 0.17391304 0.00000000 1.0 0.16304348 0.16304348 0.00000000 1.0 0.15217391 0.15217391 0.00000000 1.0 0.14130435 0.14130435 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.11956522 0.11956522 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.09782609 0.09782609 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.07608696 0.07608696 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.05434783 0.05434783 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.03260870 0.03260870 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.01086957 0.01086957 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00892857 0.00892857 1.0 0.01785714 0.01785714 0.01785714 1.0 0.02678571 0.02678571 0.02678571 1.0 0.03571429 0.03571429 0.03571429 1.0 0.04464286 0.04464286 0.04464286 1.0 0.05357143 0.05357143 0.05357143 1.0 0.06250000 0.06250000 0.06250000 1.0 0.07142857 0.07142857 0.07142857 1.0 0.08035714 0.08035714 0.08035714 1.0 0.08928571 0.08928571 0.08928571 1.0 0.09821429 0.09821429 0.09821429 1.0 0.10714286 0.10714286 0.10714286 1.0 0.11607143 0.11607143 0.11607143 1.0 0.12500000 0.12500000 0.12500000 1.0 0.13392857 0.13392857 0.13392857 1.0 0.14285714 0.14285714 0.14285714 1.0 0.15178571 0.15178571 0.15178571 1.0 0.16071429 0.16071429 0.16071429 1.0 0.16964286 0.16964286 0.16964286 1.0 0.17857143 0.17857143 0.17857143 1.0 0.18750000 0.18750000 0.18750000 1.0 0.19642857 0.19642857 0.19642857 1.0 0.20535714 0.20535714 0.20535714 1.0 0.21428571 0.21428571 0.21428571 1.0 0.22321429 0.22321429 0.22321429 1.0 0.23214286 0.23214286 0.23214286 1.0 0.24107143 0.24107143 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25892857 0.25892857 0.25892857 1.0 0.26785714 0.26785714 0.26785714 1.0 0.27678571 0.27678571 0.27678571 1.0 0.28571429 0.28571429 0.28571429 1.0 0.29464286 0.29464286 0.29464286 1.0 0.30357143 0.30357143 0.30357143 1.0 0.31250000 0.31250000 0.31250000 1.0 0.32142857 0.32142857 0.32142857 1.0 0.33035714 0.33035714 0.33035714 1.0 0.33928571 0.33928571 0.33928571 1.0 0.34821429 0.34821429 0.34821429 1.0 0.35714286 0.35714286 0.35714286 1.0 0.36607143 0.36607143 0.36607143 1.0 0.37500000 0.37500000 0.37500000 1.0 0.38392857 0.38392857 0.38392857 1.0 0.39285714 0.39285714 0.39285714 1.0 0.40178571 0.40178571 0.40178571 1.0 0.41071429 0.41071429 0.41071429 1.0 0.41964286 0.41964286 0.41964286 1.0 0.42857143 0.42857143 0.42857143 1.0 0.43750000 0.43750000 0.43750000 1.0 0.44642857 0.44642857 0.44642857 1.0 0.45535714 0.45535714 0.45535714 1.0 0.46428571 0.46428571 0.46428571 1.0 0.47321429 0.47321429 0.47321429 1.0 0.48214286 0.48214286 0.48214286 1.0 0.49107143 0.49107143 0.49107143 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48913043 0.50000000 0.48913043 1.0 0.47826087 0.50000000 0.47826087 1.0 0.46739130 0.50000000 0.46739130 1.0 0.45652174 0.50000000 0.45652174 1.0 0.44565217 0.50000000 0.44565217 1.0 0.43478261 0.50000000 0.43478261 1.0 0.42391304 0.50000000 0.42391304 1.0 0.41304348 0.50000000 0.41304348 1.0 0.40217391 0.50000000 0.40217391 1.0 0.39130435 0.50000000 0.39130435 1.0 0.38043478 0.50000000 0.38043478 1.0 0.36956522 0.50000000 0.36956522 1.0 0.35869565 0.50000000 0.35869565 1.0 0.34782609 0.50000000 0.34782609 1.0 0.33695652 0.50000000 0.33695652 1.0 0.32608696 0.50000000 0.32608696 1.0 0.31521739 0.50000000 0.31521739 1.0 0.30434783 0.50000000 0.30434783 1.0 0.29347826 0.50000000 0.29347826 1.0 0.28260870 0.50000000 0.28260870 1.0 0.27173913 0.50000000 0.27173913 1.0 0.26086957 0.50000000 0.26086957 1.0 0.25000000 0.50000000 0.25000000 1.0 0.23913043 0.50000000 0.23913043 1.0 0.22826087 0.50000000 0.22826087 1.0 0.21739130 0.50000000 0.21739130 1.0 0.20652174 0.50000000 0.20652174 1.0 0.19565217 0.50000000 0.19565217 1.0 0.18478261 0.50000000 0.18478261 1.0 0.17391304 0.50000000 0.17391304 1.0 0.16304348 0.50000000 0.16304348 1.0 0.15217391 0.50000000 0.15217391 1.0 0.14130435 0.50000000 0.14130435 1.0 0.13043478 0.50000000 0.13043478 1.0 0.11956522 0.50000000 0.11956522 1.0 0.10869565 0.50000000 0.10869565 1.0 0.09782609 0.50000000 0.09782609 1.0 0.08695652 0.50000000 0.08695652 1.0 0.07608696 0.50000000 0.07608696 1.0 0.06521739 0.50000000 0.06521739 1.0 0.05434783 0.50000000 0.05434783 1.0 0.04347826 0.50000000 0.04347826 1.0 0.03260870 0.50000000 0.03260870 1.0 0.02173913 0.50000000 0.02173913 1.0 0.01086957 0.50000000 0.01086957 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01562500 1.0 0.50000000 0.50000000 0.03125000 1.0 0.50000000 0.50000000 0.04687500 1.0 0.50000000 0.50000000 0.06250000 1.0 0.50000000 0.50000000 0.07812500 1.0 0.50000000 0.50000000 0.09375000 1.0 0.50000000 0.50000000 0.10937500 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.14062500 1.0 0.50000000 0.50000000 0.15625000 1.0 0.50000000 0.50000000 0.17187500 1.0 0.50000000 0.50000000 0.18750000 1.0 0.50000000 0.50000000 0.20312500 1.0 0.50000000 0.50000000 0.21875000 1.0 0.50000000 0.50000000 0.23437500 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.26562500 1.0 0.50000000 0.50000000 0.28125000 1.0 0.50000000 0.50000000 0.29687500 1.0 0.50000000 0.50000000 0.31250000 1.0 0.50000000 0.50000000 0.32812500 1.0 0.50000000 0.50000000 0.34375000 1.0 0.50000000 0.50000000 0.35937500 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.39062500 1.0 0.50000000 0.50000000 0.40625000 1.0 0.50000000 0.50000000 0.42187500 1.0 0.50000000 0.50000000 0.43750000 1.0 0.50000000 0.50000000 0.45312500 1.0 0.50000000 0.50000000 0.46875000 1.0 0.50000000 0.50000000 0.48437500 1.0 0.50000000 0.50000000 0.50000000 1.0