! Pwscf input file created with ciftopw.py ! Compound: VH2SeO5 &control calculation = 'bands' prefix = 'VH2SeO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2797744283409997 celldm(2) = 1.0311609984922099 celldm(3) = 1.0636622549840844 celldm(4) = -0.0348994967025007 celldm(5) = -0.2058626087698810 celldm(6) = -0.4578739151169569 nat = 18 ntyp = 4 ecutwfc = 48.00000000 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 Se 78.9600 Se.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 248 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48333333 0.00000000 1.0 0.00000000 -0.46666667 -0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 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