! Pwscf input file created with ciftopw.py ! Compound: Ca(GeRu)2 &control calculation = 'bands' prefix = 'CaxGeRux2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0196733210301900 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7341621916993590 celldm(5) = -0.7341621916993590 celldm(6) = 0.4683243833987177 nat = 5 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 345 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00943396 1.0 0.00000000 0.00000000 0.01886792 1.0 0.00000000 0.00000000 0.02830189 1.0 0.00000000 0.00000000 0.03773585 1.0 -0.00000000 0.00000000 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