&control calculation = 'scf' restart_mode='from_scratch', prefix='batio3', pseudo_dir = '../../pseudo/', outdir='./' / &system ibrav= 1, celldm(1) =7.44266, nat= 5, ntyp= 3, ecutwfc =40.0, / &electrons conv_thr = 1.0d-10 / ATOMIC_SPECIES O 8 O.pbe-van_ak.UPF Ti 22 Ti.pbe-sp-van_ak.UPF Ba 56 Ba-vdb-usp-pbe.UPF ATOMIC_POSITIONS {crystal} Ba 0.0 0.0 0.0 Ti 0.5 0.5 0.5 O 0.0 0.5 0.5 O 0.5 0.5 0.0 O 0.5 0.0 0.5 K_POINTS {automatic} 8 8 8 0 0 0