! Pwscf input file created with ciftopw.py ! Compound: VINCl3 &control calculation = 'bands' prefix = 'VINCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2136340187260011 celldm(2) = 1.2823210464641670 celldm(3) = 1.3774856757667677 celldm(4) = -0.4570723821093701 celldm(5) = 0.0629647070964145 celldm(6) = -0.3151027920701551 nat = 12 ntyp = 4 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 215 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 -0.00000000 1.0 0.00000000 -0.44000000 -0.00000000 1.0 0.00000000 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