! Pwscf input file created with ciftopw.py ! Compound: SnC2(SN)2 &control calculation = 'bands' prefix = 'SnC2xSNx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3050107698359987 celldm(2) = 1.1504874086108852 celldm(3) = 2.0800162469536967 celldm(4) = -0.1842944485623335 celldm(5) = -0.1196170158616003 celldm(6) = -0.0580867495977379 nat = 14 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 327.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF C 12.0107 C.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 235 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48275862 -0.00000000 1.0 0.00000000 -0.46551724 -0.00000000 1.0 0.00000000 -0.44827586 -0.00000000 1.0 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