! Pwscf input file created with ciftopw.py ! Compound: YGe2Pt &control calculation = 'bands' prefix = 'YGe2Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.9042415183953736 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8966749642147871 celldm(5) = -0.5814052021814046 celldm(6) = 0.4780801663961917 nat = 16 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 433.00000000 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 Pt 195.0840 Pt.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 -0.00668691 0.00668691 0.00668691 1.0 -0.01337381 0.01337381 0.01337381 1.0 -0.02006072 0.02006072 0.02006072 1.0 -0.02674762 0.02674762 0.02674762 1.0 -0.03343453 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