! Pwscf input file created with pymatgen.py ! Compound: SrC2 &control calculation = 'bands' prefix = 'SrC2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8828412717109959 celldm(2) = 1.0000000000000000 celldm(3) = 1.8419625752439903 celldm(4) = 0.2500060133502032 celldm(5) = 0.2500060133502032 celldm(6) = 0.4263488328933356 nat = 6 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 327.00000000 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 C 12.0107 C.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 353 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.01063830 0.00000000 1.0 0.02127660 0.02127660 0.00000000 1.0 0.03191489 0.03191489 0.00000000 1.0 0.04255319 0.04255319 0.00000000 1.0 0.05319149 0.05319149 0.00000000 1.0 0.06382979 0.06382979 0.00000000 1.0 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