! Pwscf input file created with ciftopw.py ! Compound: VS2N3Cl2 &control calculation = 'bands' prefix = 'VS2N3Cl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7960045751569993 celldm(2) = 1.2177489935235428 celldm(3) = 1.3528793978645193 celldm(4) = -0.0937607909083663 celldm(5) = -0.1671129140941499 celldm(6) = -0.1319103827111424 nat = 16 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 217 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47826087 0.00000000 1.0 0.00000000 -0.45652174 0.00000000 1.0 0.00000000 -0.43478261 0.00000000 1.0 0.00000000 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