! Pwscf input file created with ciftopw.py ! Compound: Ge &control calculation = 'bands' prefix = 'Ge' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6529711136381735 celldm(2) = 1.0000000000000002 celldm(3) = 1.0192280864965086 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4830326544786236 nat = 8 ntyp = 1 ecutwfc = 20.00000000 ecutrho = 116.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 412 0.00000000 0.00000000 0.00000000 1.0 0.00732928 0.00732928 0.00000000 1.0 0.01465856 0.01465856 0.00000000 1.0 0.02198785 0.02198785 0.00000000 1.0 0.02931713 0.02931713 0.00000000 1.0 0.03664641 0.03664641 0.00000000 1.0 0.04397569 0.04397569 0.00000000 1.0 0.05130498 0.05130498 0.00000000 1.0 0.05863426 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