! Pwscf input file created with ciftopw.py ! Compound: WOF4 &control calculation = 'scf' prefix = 'WOF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3943640777263440 celldm(2) = 1.0000000000000000 celldm(3) = 0.5936240525835448 celldm(4) = 0.0523394997983016 celldm(5) = 0.0523394997983016 celldm(6) = -0.3813669019583871 nat = 24 ntyp = 3 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 3 3 5 0 0 0