! Pwscf input file created with pymatgen.py ! Compound: SrGe &control calculation = 'bands' prefix = 'SrGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7094259983348028 celldm(2) = 1.0000000000000002 celldm(3) = 0.6762032481383812 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6924122735050748 nat = 4 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 263.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 382 0.00000000 0.00000000 0.00000000 1.0 0.00757529 0.00757529 0.00000000 1.0 0.01515058 0.01515058 0.00000000 1.0 0.02272587 0.02272587 0.00000000 1.0 0.03030116 0.03030116 0.00000000 1.0 0.03787645 0.03787645 0.00000000 1.0 0.04545174 0.04545174 0.00000000 1.0 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