! Pwscf input file created with pymatgen.py ! Compound: VIr &control calculation = 'bands' prefix = 'VIr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4076464631865484 celldm(2) = 1.0000000000000002 celldm(3) = 0.6284367317749294 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1529170842899344 nat = 4 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ir 192.2170 Ir.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 508 0.00000000 0.00000000 0.00000000 1.0 0.00903505 0.00903505 0.00000000 1.0 0.01807011 0.01807011 0.00000000 1.0 0.02710516 0.02710516 0.00000000 1.0 0.03614021 0.03614021 0.00000000 1.0 0.04517526 0.04517526 0.00000000 1.0 0.05421032 0.05421032 0.00000000 1.0 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