! Pwscf input file created with ciftopw.py ! Compound: Ge2Os &control calculation = 'bands' prefix = 'Ge2Os' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9877710793703507 celldm(2) = 1.0000000000000000 celldm(3) = 1.6158115396150468 celldm(4) = 0.4608990213546965 celldm(5) = 0.4608990213546965 celldm(6) = 0.7884055412438827 nat = 6 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 270.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 424 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.01250000 -0.00000000 1.0 0.02500000 0.02500000 -0.00000000 1.0 0.03750000 0.03750000 0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.06250000 0.06250000 -0.00000000 1.0 0.07500000 0.07500000 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