! Pwscf input file created with ciftopw.py ! Compound: Ca2GePd2 &control calculation = 'bands' prefix = 'Ca2GePd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.3439746113429614 celldm(2) = 0.8905317788998386 celldm(3) = 0.6257979923218213 celldm(4) = 0.1656848162861605 celldm(5) = 0.4782503981378140 celldm(6) = 0.7868465535097496 nat = 10 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.01562500 1.0 0.03125000 0.00000000 0.03125000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.07812500 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