! Pwscf input file created with ciftopw.py ! Compound: V3AsN &control calculation = 'bands' prefix = 'V3AsN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0630925333059960 celldm(2) = 1.0000000000000000 celldm(3) = 1.4253093876498355 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8272597997166516 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.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 394 0.00000000 0.00000000 0.00000000 1.0 0.00497516 0.00497516 0.00000000 1.0 0.00995032 0.00995032 0.00000000 1.0 0.01492548 0.01492548 0.00000000 1.0 0.01990064 0.01990064 0.00000000 1.0 0.02487580 0.02487580 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