! Pwscf input file created with ciftopw.py ! Compound: SbS2NCl6 &control calculation = 'bands' prefix = 'SbS2NCl6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3648149178578297 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5003330711338745 celldm(5) = -0.3640659648234075 celldm(6) = -0.1356009640427173 nat = 10 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 321.00000000 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 Sb 121.7600 Sb.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 275 0.00000000 0.00000000 0.00000000 1.0 -0.01095869 0.01095869 0.01095869 1.0 -0.02191738 0.02191738 0.02191738 1.0 -0.03287607 0.03287607 0.03287607 1.0 -0.04383476 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