! Pwscf input file created with ciftopw.py ! Compound: VIr &control calculation = 'bands' prefix = 'VIr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.1948567437610000 celldm(2) = 1.0000000000000000 celldm(3) = 1.3281193161149509 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 57.00000000 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 Ir 192.2170 Ir.rel-pbe-spn-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 535 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00862069 0.00000000 1.0 0.00000000 0.01724138 0.00000000 1.0 0.00000000 0.02586207 0.00000000 1.0 0.00000000 0.03448276 0.00000000 1.0 0.00000000 0.04310345 0.00000000 1.0 0.00000000 0.05172414 0.00000000 1.0 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