! Pwscf input file created with pymatgen.py ! Compound: YH3 &control calculation = 'bands' prefix = 'YH3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.2084767430310324 celldm(2) = 1.0000000000000002 celldm(3) = 1.2598220452787650 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6832322605885270 nat = 8 ntyp = 2 ecutwfc = 46.00000000 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 H 1.0079 H.rel-pbe-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 570 0.00000000 0.00000000 0.00000000 1.0 0.00412566 0.00412566 0.00000000 1.0 0.00825132 0.00825132 0.00000000 1.0 0.01237698 0.01237698 0.00000000 1.0 0.01650264 0.01650264 0.00000000 1.0 0.02062830 0.02062830 0.00000000 1.0 0.02475396 0.02475396 0.00000000 1.0 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