! Pwscf input file created with ciftopw.py ! Compound: VH6(OF)3 &control calculation = 'bands' prefix = 'VH6xOFx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4763285915252968 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.0402180449735158 celldm(5) = -0.0402180449735158 celldm(6) = -0.0402180449735158 nat = 13 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 646.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 343 0.00000000 0.00000000 0.00000000 1.0 0.00906922 -0.00979871 0.00906922 1.0 0.01813843 -0.01959742 0.01813843 1.0 0.02720765 -0.02939613 0.02720765 1.0 0.03627686 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