! Pwscf input file created with pymatgen.py ! Compound: Si4P4Ru &control calculation = 'bands' prefix = 'Si4P4Ru' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3282543995007003 celldm(2) = 1.1413609383546381 celldm(3) = 1.2483844174786782 celldm(4) = 0.0782850996352889 celldm(5) = -0.3703953240185309 celldm(6) = -0.3306791120192505 nat = 9 ntyp = 3 ecutwfc = 53.00000000 ecutrho = 368.00000000 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 Ru 101.0700 Ru.rel-pbe-spn-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 272 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48333333 -0.00000000 1.0 0.00000000 -0.46666667 0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.43333333 0.00000000 1.0 0.00000000 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