&control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/pseudo/', outdir='/scratch/' prefix='scat' / &system ibrav = 6, celldm(1) = 7.5416, celldm(3) = 12.0475, nat= 60, ntyp= 5, nspin = 2, starting_magnetization(3)=1.0, ecutwfc = 37.0, ecutrho = 370.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.1 / ATOMIC_SPECIES Sr 87.62 Sr.pw91-nsp-van.UPF Ba 137.30 Ba.pw91-nsp-van.UPF Ru 101.10 Ru.pw91-n-van.UPF Ti 47.88 Ti.pw91-sp-van_ak.UPF O 16.00 O.pw91-van_ak.UPF ATOMIC_POSITIONS Sr 0 0 0 O 0.5 0.5 0 Ru 0.5 0.5 0.494 O 0.5 0 0.494 O 0 0.5 0.494 Sr 0 0 0.98655 O 0.5 0.5 0.9851 Ru 0.5 0.5 1.47879 O 0.5 0 1.47549 O 0 0.5 1.47549 Sr 0 0 1.97259 O 0.5 0.5 1.97307 Ru 0.5 0.5 2.47241 O 0.5 0 2.46218 O 0 0.5 2.46218 Ba 0 0 2.97284 O 0.5 0.5 2.98917 Ti 0.5 0.5 3.48068 O 0.5 0 3.49196 O 0 0.5 3.49196 Ba 0 0 3.99831 O 0.5 0.5 4.00856 Ti 0.5 0.5 4.49979 O 0.5 0 4.5136 O 0 0.5 4.5136 Ba 0 0 5.02003 O 0.5 0.5 5.02996 Ti 0.5 0.5 5.52061 O 0.5 0 5.53441 O 0 0.5 5.53441 Ba 0 0 6.0405 O 0.5 0.5 6.05 Ti 0.5 0.5 6.54087 O 0.5 0 6.5542 O 0 0.5 6.5542 Ba 0 0 7.0611 O 0.5 0.5 7.07157 Ti 0.5 0.5 7.56273 O 0.5 0 7.57574 O 0 0.5 7.57574 Ba 0 0 8.08054 O 0.5 0.5 8.09157 Ti 0.5 0.5 8.58528 O 0.5 0 8.60328 O 0 0.5 8.60328 Sr 0 0 9.0711 O 0.5 0.5 9.08285 Ru 0.5 0.5 9.57472 O 0.5 0 9.57913 O 0 0.5 9.57913 Sr 0 0 10.07089 O 0.5 0.5 10.07796 Ru 0.5 0.5 10.56868 O 0.5 0 10.57274 O 0 0.5 10.57274 Sr 0 0 11.0595 O 0.5 0.5 11.0595 Ru 0.5 0.5 11.5535 O 0.5 0 11.5535 O 0 0.5 11.5535 K_POINTS (automatic) 10 10 1 1 1 1