! Pwscf input file created with ciftopw.py ! Compound: Y7Pt3 &control calculation = 'bands' prefix = 'Y7Pt3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6402571554960019 celldm(2) = 1.0000000000000000 celldm(3) = 0.6385847526358475 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4999999999999998 nat = 20 ntyp = 2 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 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 188 0.00000000 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.10526316 0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 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