&CONTROL calculation = 'nscf', wf_collect = .true., prefix = 'SrVO3', verbosity = 'high' outdir = './tmp/', pseudo_dir = './pseudo/', / &SYSTEM ibrav = 1 A = 3.8409 nat = 5 ntyp = 3 ecutwfc = 100 / &ELECTRONS conv_thr = 1d-8, / ATOMIC_SPECIES Sr 87.6200 Sr.pbesol-spn-kjpaw_psl.1.0.0.UPF V 50.9415 V.pbesol-spnl-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Sr 0.000000000000000 0.000000000000000 0.000000000000000 V 0.500000000000000 0.500000000000000 0.500000000000000 O 0.000000000000000 0.500000000000000 0.500000000000000 O 0.500000000000000 0.000000000000000 0.500000000000000 O 0.500000000000000 0.500000000000000 0.000000000000000