! Pwscf input file created with ciftopw.py ! Compound: ZrSb2 &control calculation = 'bands' prefix = 'ZrSb2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.3283573853420005 celldm(2) = 2.5703971119133571 celldm(3) = 3.8612686952037132 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 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 284 0.00000000 0.00000000 0.00000000 1.0 0.01219512 -0.00000000 0.00000000 1.0 0.02439024 -0.00000000 0.00000000 1.0 0.03658537 0.00000000 0.00000000 1.0 0.04878049 -0.00000000 0.00000000 1.0 0.06097561 -0.00000000 0.00000000 1.0 0.07317073 0.00000000 0.00000000 1.0 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