&CONTROL calculation = 'bands' pseudo_dir = './' prefix = 'sr2vo4' / &SYSTEM ibrav = 0 nat = 7 ntyp = 3 ecutwfc = 120.0 ecutrho = 480 nbnd = 57 / &ELECTRONS / CELL_PARAMETERS angstrom -1.917800 1.917800 6.280100 1.917800 -1.917800 6.280100 1.917800 1.917800 -6.280100 ATOMIC_SPECIES O 15.999400 O_ONCV_PBE-1.0.upf Sr 87.620000 Sr_ONCV_PBE-1.0.upf V 50.941500 V_ONCV_PBE-1.0.upf ATOMIC_POSITIONS crystal Sr 0.644600 0.644600 1.000000 Sr 0.355400 0.355400 0.000000 V 0.000000 0.000000 0.000000 O 0.500000 0.000000 0.500000 O 0.000000 0.500000 0.500000 O 0.842000 0.842000 1.000000 O 0.158000 0.158000 0.000000 K_POINTS crystal 49 0.5000000000 0.5000000000 -0.5000000000 1.0 0.4433287500 0.5566712500 -0.5000000000 1.0 0.3866575000 0.6133425000 -0.5000000000 1.0 0.3299862500 0.6700137500 -0.5000000000 1.0 0.2733150000 0.7266850000 -0.5000000000 1.0 0.2166437500 0.7833562500 -0.5000000000 1.0 0.1599725000 0.8400275000 -0.5000000000 1.0 0.1033012500 0.8966987500 -0.5000000000 1.0 0.0466300000 0.9533700000 -0.5000000000 1.0 0.0919660000 0.9080340000 -0.4546620000 1.0 0.1373020000 0.8626980000 -0.4093240000 1.0 0.1826380000 0.8173620000 -0.3639860000 1.0 0.2279740000 0.7720260000 -0.3186480000 1.0 0.2733100000 0.7266900000 -0.2733100000 1.0 0.3186480000 0.6813520000 -0.3186480000 1.0 0.3639860000 0.6360140000 -0.3639860000 1.0 0.4093240000 0.5906760000 -0.4093240000 1.0 0.4546620000 0.5453380000 -0.4546620000 1.0 0.5000000000 0.5000000000 -0.5000000000 1.0 0.3750000000 0.3750000000 -0.3750000000 1.0 0.2500000000 0.2500000000 -0.2500000000 1.0 0.1250000000 0.1250000000 -0.1250000000 1.0 0.0000000000 0.0000000000 0.0000000000 1.0 -0.0625000000 0.0625000000 0.0000000000 1.0 -0.1250000000 0.1250000000 0.0000000000 1.0 -0.1875000000 0.1875000000 0.0000000000 1.0 -0.2500000000 0.2500000000 0.0000000000 1.0 -0.3125000000 0.3125000000 0.0000000000 1.0 -0.3750000000 0.3750000000 0.0000000000 1.0 -0.4375000000 0.4375000000 0.0000000000 1.0 -0.5000000000 0.5000000000 0.0000000000 1.0 -0.5000000000 0.5000000000 0.0466300000 1.0 -0.4546620000 0.4546620000 0.0919660000 1.0 -0.4093240000 0.4093240000 0.1373020000 1.0 -0.3639860000 0.3639860000 0.1826380000 1.0 -0.3186480000 0.3186480000 0.2279740000 1.0 -0.2733100000 0.2733100000 0.2733100000 1.0 -0.2277583333 0.2277583333 0.2277583333 1.0 -0.1822066667 0.1822066667 0.1822066667 1.0 -0.1366550000 0.1366550000 0.1366550000 1.0 -0.0911033333 0.0911033333 0.0911033333 1.0 -0.0455516667 0.0455516667 0.0455516667 1.0 0.0000000000 0.0000000000 0.0000000000 1.0 0.0000000000 0.0833333333 0.0000000000 1.0 0.0000000000 0.1666666667 0.0000000000 1.0 0.0000000000 0.2500000000 0.0000000000 1.0 0.0000000000 0.3333333333 0.0000000000 1.0 0.0000000000 0.4166666667 0.0000000000 1.0 0.0000000000 0.5000000000 -0.0000000000 1.0