! Pwscf input file created with ciftopw.py ! Compound: Hf3Sb &control calculation = 'bands' prefix = 'Hf3Sb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9272710615493409 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1123445046125561 celldm(5) = -0.1123445046125561 celldm(6) = -0.7753109907748875 nat = 16 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.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 212 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02500000 1.0 0.00000000 -0.00000000 0.05000000 1.0 -0.00000000 -0.00000000 0.07500000 1.0 0.00000000 -0.00000000 0.10000000 1.0 -0.00000000 -0.00000000 0.12500000 1.0 -0.00000000 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