! Pwscf input file created with pymatgen.py ! Compound: ScGa2 &control calculation = 'bands' prefix = 'ScGa2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1587125754068506 celldm(2) = 1.0000000000000000 celldm(3) = 0.6091946761053216 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8268251649407008 nat = 6 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 392 0.00000000 0.00000000 0.00000000 1.0 0.00651664 0.00651664 0.00000000 1.0 0.01303328 0.01303328 0.00000000 1.0 0.01954992 0.01954992 0.00000000 1.0 0.02606656 0.02606656 0.00000000 1.0 0.03258320 0.03258320 0.00000000 1.0 0.03909984 0.03909984 0.00000000 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