! 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) = 5.7376441491752397 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1715734336480291 celldm(5) = -0.1715734336480291 celldm(6) = -0.6568531327039419 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 545 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00877193 1.0 0.00000000 0.00000000 0.01754386 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.03508772 1.0 0.00000000 0.00000000 0.04385965 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.06140351 1.0 0.00000000 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