! Pwscf input file created with ciftopw.py ! Compound: Si5Pt6 &control calculation = 'bands' prefix = 'Si5Pt6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5762464417200004 celldm(2) = 1.7586206896551724 celldm(3) = 4.3988505747126432 celldm(4) = 0.0641839660645803 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 2 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 245 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.27272727 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