! Pwscf input file created with pymatgen.py ! Compound: ScGe &control calculation = 'bands' prefix = 'ScGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2315901496013044 celldm(2) = 1.0000000000000002 celldm(3) = 0.6948234894744121 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7261453682161372 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 Ge 72.6400 Ge.rel-pbe-n-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 436 0.00000000 0.00000000 0.00000000 1.0 0.00629702 0.00629702 0.00000000 1.0 0.01259403 0.01259403 0.00000000 1.0 0.01889105 0.01889105 0.00000000 1.0 0.02518806 0.02518806 0.00000000 1.0 0.03148508 0.03148508 0.00000000 1.0 0.03778210 0.03778210 0.00000000 1.0 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