! Pwscf input file created with ciftopw.py ! Compound: CaSi &control calculation = 'bands' prefix = 'CaSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8644318731046319 celldm(2) = 1.0000000000000002 celldm(3) = 0.6797658279388752 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7346988557621829 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-05 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-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 460 0.00000000 0.00000000 0.00000000 1.0 0.00600488 0.00600488 0.00000000 1.0 0.01200977 0.01200977 0.00000000 1.0 0.01801465 0.01801465 0.00000000 1.0 0.02401954 0.02401954 0.00000000 1.0 0.03002442 0.03002442 0.00000000 1.0 0.03602931 0.03602931 0.00000000 1.0 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