! Pwscf input file created with pymatgen.py ! Compound: Si3P2Pt &control calculation = 'bands' prefix = 'Si3P2Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1462737867600001 celldm(2) = 1.1326446280991735 celldm(3) = 1.6636363636363634 celldm(4) = -0.0273982402877353 celldm(5) = -0.0613969505807154 celldm(6) = -0.3113399390312256 nat = 12 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-08 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48387097 -0.00000000 1.0 0.00000000 -0.46774194 -0.00000000 1.0 0.00000000 -0.45161290 0.00000000 1.0 0.00000000 -0.43548387 0.00000000 1.0 0.00000000 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