! Pwscf input file created with pymatgen.py ! Compound: CaGe &control calculation = 'bands' prefix = 'CaGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1570407018595574 celldm(2) = 1.0000000000000002 celldm(3) = 0.6820739263265970 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7010825938862728 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 402 0.00000000 0.00000000 0.00000000 1.0 0.00716904 0.00716904 0.00000000 1.0 0.01433807 0.01433807 0.00000000 1.0 0.02150711 0.02150711 0.00000000 1.0 0.02867614 0.02867614 0.00000000 1.0 0.03584518 0.03584518 0.00000000 1.0 0.04301421 0.04301421 0.00000000 1.0 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