! Pwscf input file created with pymatgen.py ! Compound: PtF4 &control calculation = 'scf' prefix = 'PtF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6117357827753267 celldm(2) = 0.8362658466878926 celldm(3) = 0.8166538607768925 celldm(4) = 0.2681525743178983 celldm(5) = 0.5924070211733972 celldm(6) = 0.6172780115939185 nat = 10 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 433.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 6 0 0 0