! Pwscf input file created with pymatgen.py ! Compound: CaSi &control calculation = 'bands' prefix = 'CaSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9869058467290568 celldm(2) = 1.0000000000000000 celldm(3) = 0.6685390818044420 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6935602862655107 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 408 0.00000000 0.00000000 0.00000000 1.0 0.00720088 0.00720088 0.00000000 1.0 0.01440176 0.01440176 0.00000000 1.0 0.02160264 0.02160264 0.00000000 1.0 0.02880351 0.02880351 0.00000000 1.0 0.03600439 0.03600439 0.00000000 1.0 0.04320527 0.04320527 0.00000000 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