! Pwscf input file created with ciftopw.py ! Compound: BaC2(SN)2 &control calculation = 'bands' prefix = 'BaC2xSNx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6114292972009139 celldm(2) = 1.0000000000000000 celldm(3) = 1.3869304515457144 celldm(4) = 0.0351500163201495 celldm(5) = 0.0351500163201495 celldm(6) = 0.3745931789785771 nat = 14 ntyp = 4 ecutwfc = 44.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-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 246 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 0.00000000 1.0 0.03225806 0.03225806 0.00000000 1.0 0.04838710 0.04838710 0.00000000 1.0 0.06451613 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