! Pwscf input file created with ciftopw.py ! Compound: ZrSb &control calculation = 'bands' prefix = 'ZrSb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6501177288061992 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 219 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01785714 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.05357143 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.08928571 0.00000000 1.0 0.00000000 0.10714286 0.00000000 1.0 0.00000000 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