! Pwscf input file created with ciftopw.py ! Compound: Y3Ga9Pt2 &control calculation = 'bands' prefix = 'Y3Ga9Pt2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6659132480396632 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8648641818867040 celldm(5) = -0.3364663004056486 celldm(6) = 0.2013304822923523 nat = 14 ntyp = 3 ecutwfc = 44.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-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 293 0.00000000 0.00000000 0.00000000 1.0 -0.00678347 0.00678347 0.00678347 1.0 -0.01356693 0.01356693 0.01356693 1.0 -0.02035040 0.02035040 0.02035040 1.0 -0.02713386 0.02713386 0.02713386 1.0 -0.03391733 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