&CONTROL calculation = 'nscf' pseudo_dir = '../pseudo/' wf_collect = .true. prefix = 'sr2vo4' / &SYSTEM ibrav = 0 nat = 7 ntyp = 3 ecutwfc = 45.000000 ecutrho = 360.000000 occupations = 'tetrahedra_opt' 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_pbe_v1.2.uspp.F.UPF Sr 87.620000 Sr.pbe-spn-rrkjus_psl.1.0.0.UPF V 50.941500 V_pbe_v1.uspp.F.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 automatic 4 4 4 0 0 0