! Pwscf input file created with ciftopw.py ! Compound: YAlPt &control calculation = 'bands' prefix = 'YAlPt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3053457216549997 celldm(2) = 1.5672354948805463 celldm(3) = 1.7481228668941979 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 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 Al 26.9815 Al.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 332 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.00000000 0.00000000 1.0 0.02777778 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06944444 0.00000000 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