! Pwscf input file created with ciftopw.py ! Compound: Si &control calculation = 'bands' prefix = 'Si' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 4.4630351250972256 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 1 ntyp = 1 ecutwfc = 44.00000000 ecutrho = 176.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 620 0.00000000 0.00000000 0.00000000 1.0 0.00526316 0.00000000 0.00526316 1.0 0.01052632 0.00000000 0.01052632 1.0 0.01578947 0.00000000 0.01578947 1.0 0.02105263 0.00000000 0.02105263 1.0 0.02631579 0.00000000 0.02631579 1.0 0.03157895 0.00000000 0.03157895 1.0 0.03684211 0.00000000 0.03684211 1.0 0.04210526 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