! Pwscf input file created with pymatgen.py ! Compound: SrSi &control calculation = 'bands' prefix = 'SrSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6439416255049997 celldm(2) = 1.5156983930778740 celldm(3) = 2.2009888751545121 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Si 28.0855 Si.rel-pbe-nl-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 344 0.00000000 0.00000000 0.00000000 1.0 0.01282051 -0.00000000 0.00000000 1.0 0.02564103 -0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 -0.00000000 0.00000000 1.0 0.06410256 -0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 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