! Pwscf input file created with ciftopw.py ! Compound: ScGe &control calculation = 'bands' prefix = 'ScGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2491484117358791 celldm(2) = 1.0000000000000002 celldm(3) = 0.6938175359490786 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7270828690638591 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-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 ATOMIC_POSITIONS crystal K_POINTS crystal 438 0.00000000 0.00000000 0.00000000 1.0 0.00629360 0.00629360 0.00000000 1.0 0.01258720 0.01258720 0.00000000 1.0 0.01888079 0.01888079 0.00000000 1.0 0.02517439 0.02517439 0.00000000 1.0 0.03146799 0.03146799 0.00000000 1.0 0.03776159 0.03776159 0.00000000 1.0 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