! Pwscf input file created with ciftopw.py ! Compound: VFeO4 &control calculation = 'bands' prefix = 'VFeO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4538955371731159 celldm(2) = 1.0000000000000002 celldm(3) = 1.2216791749133018 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3671278473307586 nat = 12 ntyp = 3 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 Fe 55.8450 Fe.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 350 0.00000000 0.00000000 0.00000000 1.0 0.00892025 0.00892025 0.00000000 1.0 0.01784050 0.01784050 0.00000000 1.0 0.02676075 0.02676075 0.00000000 1.0 0.03568100 0.03568100 0.00000000 1.0 0.04460125 0.04460125 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