! Pwscf input file created with pymatgen.py ! Compound: ScGa &control calculation = 'bands' prefix = 'ScGa' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3641827191495484 celldm(2) = 1.0000000000000002 celldm(3) = 0.7101845776565948 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7311056439371268 nat = 4 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 430 0.00000000 0.00000000 0.00000000 1.0 0.00627897 0.00627897 0.00000000 1.0 0.01255795 0.01255795 0.00000000 1.0 0.01883692 0.01883692 0.00000000 1.0 0.02511589 0.02511589 0.00000000 1.0 0.03139486 0.03139486 0.00000000 1.0 0.03767384 0.03767384 0.00000000 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