&CONTROL calculation = 'nscf' pseudo_dir = '../pseudo' wf_collect = .true. prefix = 'sr2cuo3' / &SYSTEM ibrav = 0 nat = 6 ntyp = 3 ecutwfc = 30.000000 ecutrho = 240.000000 occupations = 'tetrahedra_opt' nbnd = 35 / &ELECTRONS / CELL_PARAMETERS angstrom -1.749305 1.955690 6.351200 1.749305 -1.955690 6.351200 1.749305 1.955690 -6.351200 ATOMIC_SPECIES Sr 87.620000 Sr_ONCV_PBE-1.0.upf Cu 63.546000 Cu_ONCV_PBE-1.0.upf O 15.999400 O_ONCV_PBE-1.0.upf ATOMIC_POSITIONS crystal Sr 0.851940 0.351940 0.500000 Sr 0.148060 0.648060 0.500000 Cu 0.500000 0.000000 0.500000 O 0.654110 0.154110 0.500000 O 0.345890 0.845890 0.500000 O 0.000000 0.000000 0.000000 K_POINTS automatic 4 4 4 0 0 0