! 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) = 8.8328449405542564 celldm(2) = 1.0000000000000002 celldm(3) = 1.0217921161534242 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4735672221451870 nat = 8 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 404 0.00000000 0.00000000 0.00000000 1.0 0.00754028 0.00754028 0.00000000 1.0 0.01508056 0.01508056 0.00000000 1.0 0.02262084 0.02262084 0.00000000 1.0 0.03016112 0.03016112 0.00000000 1.0 0.03770141 0.03770141 0.00000000 1.0 0.04524169 0.04524169 0.00000000 1.0 0.05278197 0.05278197 0.00000000 1.0 0.06032225 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