! 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) = 10.4938257580181578 celldm(2) = 1.0000000000000002 celldm(3) = 2.5223776855355329 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7625255432005238 nat = 12 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 322 0.00000000 0.00000000 0.00000000 1.0 0.00603583 0.00603583 0.00000000 1.0 0.01207165 0.01207165 0.00000000 1.0 0.01810748 0.01810748 0.00000000 1.0 0.02414330 0.02414330 0.00000000 1.0 0.03017913 0.03017913 0.00000000 1.0 0.03621496 0.03621496 0.00000000 1.0 0.04225078 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