! Pwscf input file created with ciftopw.py ! Compound: SiPt3 &control calculation = 'bands' prefix = 'SiPt3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3498717777656566 celldm(2) = 1.0000000000000000 celldm(3) = 0.9841303640680353 celldm(4) = 0.4885914153878627 celldm(5) = 0.4885914153878627 celldm(6) = -0.0055515678372555 nat = 8 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 323 0.00000000 0.00000000 0.00000000 1.0 0.00882175 0.00882175 0.00003736 1.0 0.01764350 0.01764350 0.00007471 1.0 0.02646525 0.02646525 0.00011207 1.0 0.03528700 0.03528700 0.00014942 1.0 0.04410875 0.04410875 0.00018678 1.0 0.05293050 0.05293050 0.00022414 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