&control calculation = 'nscf' lberry = .true. gdir = 3 nppstr = 7 / &system ibrav = 1 celldm(1) = 7.3699 nat = 5 ntyp = 3 nbnd = 22 ecutwfc = 25.0 ecutrho =200.0 / &electrons / ATOMIC_SPECIES Pb 207.2 Pb.pz-d-van.UPF Ti 47.867 Ti.pz-sp-van_ak.UPF O 15.9994 O.pz-van_ak.UPF ATOMIC_POSITIONS Pb 0.000 0.000 0.010 Ti 0.500 0.500 0.500 O 0.000 0.500 0.500 O 0.500 0.500 0.000 O 0.500 0.000 0.500 K_POINTS {automatic} 4 4 7 1 1 1