! Pwscf input file created with pymatgen.py ! Compound: Hf3Sc &control calculation = 'bands' prefix = 'Hf3Sc' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1682114609406753 celldm(2) = 1.0000000000000002 celldm(3) = 0.7822782980346834 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5000218450235766 nat = 8 ntyp = 2 ecutwfc = 51.00000000 ecutrho = 402.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 0.01010086 0.01010086 0.00000000 1.0 0.02020173 0.02020173 0.00000000 1.0 0.03030259 0.03030259 0.00000000 1.0 0.04040345 0.04040345 0.00000000 1.0 0.05050431 0.05050431 0.00000000 1.0 0.06060518 0.06060518 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