! Pwscf input file created with ciftopw.py ! Compound: NbS3 &control calculation = 'bands' prefix = 'NbS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.3683765829299999 celldm(2) = 2.8724035608308607 celldm(3) = 4.3601535792483199 celldm(4) = 0.3152484216995455 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.25000000 1.0 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