! Pwscf input file created with ciftopw.py ! Compound: ScAlGe &control calculation = 'bands' prefix = 'ScAlGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0902139936526378 celldm(2) = 1.0000000000000002 celldm(3) = 1.0336151185546443 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7285838826799427 nat = 6 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 390 0.00000000 0.00000000 0.00000000 1.0 0.00615434 0.00615434 0.00000000 1.0 0.01230869 0.01230869 0.00000000 1.0 0.01846303 0.01846303 0.00000000 1.0 0.02461737 0.02461737 0.00000000 1.0 0.03077171 0.03077171 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