! Pwscf input file created with ciftopw.py ! Compound: Zr9Pt11 &control calculation = 'bands' prefix = 'Zr9Pt11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2208296810460197 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1828299349425919 celldm(5) = -0.1828299349425919 celldm(6) = -0.6343401301148164 nat = 20 ntyp = 2 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 213 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 -0.00000000 0.00000000 0.11363636 1.0 -0.00000000 0.00000000 0.13636364 1.0 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