! Pwscf input file created with ciftopw.py ! Compound: VAs2 &control calculation = 'bands' prefix = 'VAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0920862365912161 celldm(2) = 1.0000000000000000 celldm(3) = 1.5505083774068282 celldm(4) = 0.4730848929851797 celldm(5) = 0.4730848929851797 celldm(6) = 0.7690403626962034 nat = 6 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 As 74.9216 As.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 411 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.01219512 0.00000000 1.0 0.02439024 0.02439024 0.00000000 1.0 0.03658537 0.03658537 0.00000000 1.0 0.04878049 0.04878049 0.00000000 1.0 0.06097561 0.06097561 0.00000000 1.0 0.07317073 0.07317073 0.00000000 1.0 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