! Pwscf input file created with pymatgen.py ! Compound: LaGe &control calculation = 'bands' prefix = 'LaGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7017266032026352 celldm(2) = 1.0000000000000002 celldm(3) = 0.9302624526770011 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8023229436411298 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 La 138.9055 La.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 320 0.00000000 0.00000000 0.00000000 1.0 0.00711333 0.00711333 0.00000000 1.0 0.01422665 0.01422665 0.00000000 1.0 0.02133998 0.02133998 0.00000000 1.0 0.02845331 0.02845331 0.00000000 1.0 0.03556664 0.03556664 0.00000000 1.0 0.04267996 0.04267996 0.00000000 1.0 0.04979329 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