! Pwscf input file created with ciftopw.py ! Compound: Cs6Si2NiO8 &control calculation = 'scf' prefix = 'Cs6Si2NiO8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0234245983912977 celldm(2) = 1.0219829650158885 celldm(3) = 1.1707851473511617 celldm(4) = 0.0460603900408523 celldm(5) = 0.0211169142107444 celldm(6) = 0.3407077519439516 nat = 17 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 4 3 0 0 0