! Pwscf input file created with ciftopw.py ! Compound: SNF &control calculation = 'bands' prefix = 'SNF' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6823964488146590 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1635773975082976 celldm(5) = -0.1635773975082976 celldm(6) = -0.1635773975082974 nat = 18 ntyp = 3 ecutwfc = 50.00000000 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 F 18.9984 F.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 247 0.00000000 0.00000000 0.00000000 1.0 0.01161376 -0.01541326 0.01161376 1.0 0.02322753 -0.03082653 0.02322753 1.0 0.03484129 -0.04623979 0.03484129 1.0 0.04645506 -0.06165305 0.04645506 1.0 0.05806882 -0.07706631 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