! Pwscf input file created with ciftopw.py ! Compound: V8O &control calculation = 'bands' prefix = 'V8O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5426613077059983 celldm(2) = 1.0000000000000000 celldm(3) = 0.3422435458076308 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 2 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02777778 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 0.13888889 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 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