! Pwscf input file created with ciftopw.py ! Compound: NbAlCl8 &control calculation = 'bands' prefix = 'NbAlCl8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8776862023735355 celldm(2) = 1.0000000000000000 celldm(3) = 0.8578859676308546 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6410280840746128 nat = 20 ntyp = 3 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.01269529 0.01269529 0.00000000 1.0 0.02539059 0.02539059 0.00000000 1.0 0.03808588 0.03808588 0.00000000 1.0 0.05078117 0.05078117 0.00000000 1.0 0.06347647 0.06347647 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