! Pwscf input file created with ciftopw.py ! Compound: VOF3 &control calculation = 'bands' prefix = 'VOF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4618580269230002 celldm(2) = 1.1122428599960057 celldm(3) = 1.8655881765528259 celldm(4) = 0.0230363081876057 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 50.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.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 233 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01762124 0.50068087 1.0 0.00000000 0.03524249 0.50136174 1.0 0.00000000 0.05286373 0.50204262 1.0 0.00000000 0.07048498 0.50272349 1.0 0.00000000 0.08810622 0.50340436 1.0 0.00000000 0.10572746 0.50408523 1.0 0.00000000 0.12334871 0.50476611 1.0 0.00000000 0.14096995 0.50544698 1.0 0.00000000 0.15859120 0.50612785 1.0 0.00000000 0.17621244 0.50680872 1.0 0.00000000 0.19383369 0.50748959 1.0 0.00000000 0.21145493 0.50817047 1.0 0.00000000 0.22907617 0.50885134 1.0 0.00000000 0.24669742 0.50953221 1.0 0.00000000 0.26431866 0.51021308 1.0 0.00000000 0.28193991 0.51089396 1.0 0.00000000 0.29956115 0.51157483 1.0 0.00000000 0.31718239 0.51225570 1.0 0.00000000 0.33480364 0.51293657 1.0 0.00000000 0.35242488 0.51361744 1.0 0.00000000 0.37004613 0.51429832 1.0 0.00000000 0.38766737 0.51497919 1.0 0.00000000 0.40528861 0.51566006 1.0 0.00000000 0.42290986 0.51634093 1.0 0.00000000 0.44053110 0.51702180 1.0 0.00000000 0.45815235 0.51770268 1.0 0.00000000 0.47577359 0.51838355 1.0 0.00000000 0.49339484 0.51906442 1.0 0.00000000 0.49339484 0.51906442 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01562500 0.50000000 0.50000000 1.0 0.03125000 0.50000000 0.50000000 1.0 0.04687500 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.07812500 0.50000000 0.50000000 1.0 0.09375000 0.50000000 0.50000000 1.0 0.10937500 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.14062500 0.50000000 0.50000000 1.0 0.15625000 0.50000000 0.50000000 1.0 0.17187500 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.20312500 0.50000000 0.50000000 1.0 0.21875000 0.50000000 0.50000000 1.0 0.23437500 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26562500 0.50000000 0.50000000 1.0 0.28125000 0.50000000 0.50000000 1.0 0.29687500 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.32812500 0.50000000 0.50000000 1.0 0.34375000 0.50000000 0.50000000 1.0 0.35937500 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.39062500 0.50000000 0.50000000 1.0 0.40625000 0.50000000 0.50000000 1.0 0.42187500 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.45312500 0.50000000 0.50000000 1.0 0.46875000 0.50000000 0.50000000 1.0 0.48437500 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50660516 0.48093558 1.0 0.50000000 0.50660516 0.48093558 1.0 0.50000000 0.50621663 0.45264525 1.0 0.50000000 0.50582809 0.42435492 1.0 0.50000000 0.50543955 0.39606459 1.0 0.50000000 0.50505101 0.36777427 1.0 0.50000000 0.50466247 0.33948394 1.0 0.50000000 0.50427393 0.31119361 1.0 0.50000000 0.50388539 0.28290328 1.0 0.50000000 0.50349685 0.25461295 1.0 0.50000000 0.50310831 0.22632263 1.0 0.50000000 0.50271977 0.19803230 1.0 0.50000000 0.50233123 0.16974197 1.0 0.50000000 0.50194270 0.14145164 1.0 0.50000000 0.50155416 0.11316131 1.0 0.50000000 0.50116562 0.08487098 1.0 0.50000000 0.50077708 0.05658066 1.0 0.50000000 0.50038854 0.02829033 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48437500 0.50000000 0.00000000 1.0 0.46875000 0.50000000 0.00000000 1.0 0.45312500 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.42187500 0.50000000 0.00000000 1.0 0.40625000 0.50000000 0.00000000 1.0 0.39062500 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35937500 0.50000000 0.00000000 1.0 0.34375000 0.50000000 0.00000000 1.0 0.32812500 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.29687500 0.50000000 0.00000000 1.0 0.28125000 0.50000000 0.00000000 1.0 0.26562500 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23437500 0.50000000 0.00000000 1.0 0.21875000 0.50000000 0.00000000 1.0 0.20312500 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.17187500 0.50000000 0.00000000 1.0 0.15625000 0.50000000 0.00000000 1.0 0.14062500 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10937500 0.50000000 0.00000000 1.0 0.09375000 0.50000000 0.00000000 1.0 0.07812500 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.04687500 0.50000000 0.00000000 1.0 0.03125000 0.50000000 0.00000000 1.0 0.01562500 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50038854 0.02829033 1.0 0.00000000 0.50077708 0.05658066 1.0 0.00000000 0.50116562 0.08487098 1.0 0.00000000 0.50155416 0.11316131 1.0 0.00000000 0.50194270 0.14145164 1.0 0.00000000 0.50233123 0.16974197 1.0 0.00000000 0.50271977 0.19803230 1.0 0.00000000 0.50310831 0.22632263 1.0 0.00000000 0.50349685 0.25461295 1.0 0.00000000 0.50388539 0.28290328 1.0 0.00000000 0.50427393 0.31119361 1.0 0.00000000 0.50466247 0.33948394 1.0 0.00000000 0.50505101 0.36777427 1.0 0.00000000 0.50543955 0.39606459 1.0 0.00000000 0.50582809 0.42435492 1.0 0.00000000 0.50621663 0.45264525 1.0 0.00000000 0.50660516 0.48093558 1.0 0.50000000 0.49339484 0.51906442 1.0 0.50000000 0.47577359 0.51838355 1.0 0.50000000 0.45815235 0.51770268 1.0 0.50000000 0.44053110 0.51702180 1.0 0.50000000 0.42290986 0.51634093 1.0 0.50000000 0.40528861 0.51566006 1.0 0.50000000 0.38766737 0.51497919 1.0 0.50000000 0.37004613 0.51429832 1.0 0.50000000 0.35242488 0.51361744 1.0 0.50000000 0.33480364 0.51293657 1.0 0.50000000 0.31718239 0.51225570 1.0 0.50000000 0.29956115 0.51157483 1.0 0.50000000 0.28193991 0.51089396 1.0 0.50000000 0.26431866 0.51021308 1.0 0.50000000 0.24669742 0.50953221 1.0 0.50000000 0.22907617 0.50885134 1.0 0.50000000 0.21145493 0.50817047 1.0 0.50000000 0.19383369 0.50748959 1.0 0.50000000 0.17621244 0.50680872 1.0 0.50000000 0.15859120 0.50612785 1.0 0.50000000 0.14096995 0.50544698 1.0 0.50000000 0.12334871 0.50476611 1.0 0.50000000 0.10572746 0.50408523 1.0 0.50000000 0.08810622 0.50340436 1.0 0.50000000 0.07048498 0.50272349 1.0 0.50000000 0.05286373 0.50204262 1.0 0.50000000 0.03524249 0.50136174 1.0 0.50000000 0.01762124 0.50068087 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 0.00000000 0.50000000 1.0 0.03125000 0.00000000 0.50000000 1.0 0.04687500 0.00000000 0.50000000 1.0 0.06250000 0.00000000 0.50000000 1.0 0.07812500 0.00000000 0.50000000 1.0 0.09375000 0.00000000 0.50000000 1.0 0.10937500 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.14062500 0.00000000 0.50000000 1.0 0.15625000 0.00000000 0.50000000 1.0 0.17187500 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.20312500 0.00000000 0.50000000 1.0 0.21875000 0.00000000 0.50000000 1.0 0.23437500 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26562500 0.00000000 0.50000000 1.0 0.28125000 0.00000000 0.50000000 1.0 0.29687500 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.32812500 0.00000000 0.50000000 1.0 0.34375000 0.00000000 0.50000000 1.0 0.35937500 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39062500 0.00000000 0.50000000 1.0 0.40625000 0.00000000 0.50000000 1.0 0.42187500 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.45312500 0.00000000 0.50000000 1.0 0.46875000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0