! Pwscf input file created with ciftopw.py ! Compound: V3PC &control calculation = 'bands' prefix = 'V3PC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6795080513734142 celldm(2) = 1.0000000000000002 celldm(3) = 1.4702737316427672 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8146076306811862 nat = 10 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.00492039 0.00492039 0.00000000 1.0 0.00984077 0.00984077 0.00000000 1.0 0.01476116 0.01476116 0.00000000 1.0 0.01968155 0.01968155 0.00000000 1.0 0.02460193 0.02460193 0.00000000 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