! Pwscf input file created with ciftopw.py ! Compound: Y3Ge5 &control calculation = 'bands' prefix = 'Y3Ge5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.8366836424729307 celldm(2) = 0.8259386398999035 celldm(3) = 0.6735036849865137 celldm(4) = 0.1220461172078332 celldm(5) = 0.5727010809348120 celldm(6) = 0.7437401302221318 nat = 16 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-05 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 284 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.02173913 1.0 0.04347826 0.00000000 0.04347826 1.0 0.06521739 0.00000000 0.06521739 1.0 0.08695652 0.00000000 0.08695652 1.0 0.10869565 0.00000000 0.10869565 1.0 0.13043478 0.00000000 0.13043478 1.0 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