! Pwscf input file created with ciftopw.py ! Compound: WO3 &control calculation = 'bands' prefix = 'WO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9650750587099992 celldm(2) = 1.0000000000000000 celldm(3) = 0.5250338294993234 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 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