! Pwscf input file created with ciftopw.py ! Compound: Ba5Sb4 &control calculation = 'bands' prefix = 'Ba5Sb4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.8121591504284638 celldm(2) = 1.0000000000000002 celldm(3) = 0.9099980282678555 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5894181442645280 nat = 18 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 242.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 210 0.00000000 0.00000000 0.00000000 1.0 0.01429911 0.01429911 0.00000000 1.0 0.02859823 0.02859823 0.00000000 1.0 0.04289734 0.04289734 0.00000000 1.0 0.05719646 0.05719646 0.00000000 1.0 0.07149557 0.07149557 0.00000000 1.0 0.08579469 0.08579469 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