! Pwscf input file created with pymatgen.py ! Compound: YGe &control calculation = 'bands' prefix = 'YGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8772683738746831 celldm(2) = 1.0000000000000002 celldm(3) = 0.6846765076180699 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7258710649691520 nat = 4 ntyp = 2 ecutwfc = 39.00000000 ecutrho = 258.00000000 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 414 0.00000000 0.00000000 0.00000000 1.0 0.00673741 0.00673741 0.00000000 1.0 0.01347483 0.01347483 0.00000000 1.0 0.02021224 0.02021224 0.00000000 1.0 0.02694965 0.02694965 0.00000000 1.0 0.03368707 0.03368707 0.00000000 1.0 0.04042448 0.04042448 0.00000000 1.0 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