! Pwscf input file created with ciftopw.py ! Compound: SrSi &control calculation = 'bands' prefix = 'SrSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6088865033037223 celldm(2) = 1.0000000000000002 celldm(3) = 0.6574468035501233 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6926766403008076 nat = 4 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 263.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 388 0.00000000 0.00000000 0.00000000 1.0 0.00757411 0.00757411 0.00000000 1.0 0.01514821 0.01514821 0.00000000 1.0 0.02272232 0.02272232 0.00000000 1.0 0.03029643 0.03029643 0.00000000 1.0 0.03787053 0.03787053 0.00000000 1.0 0.04544464 0.04544464 0.00000000 1.0 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