! 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) = 6.6281767313757616 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7357226901304544 celldm(5) = -0.1762593504736353 celldm(6) = -0.0880179593959096 nat = 2 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 575 0.00000000 0.00000000 0.00000000 1.0 -0.00403057 0.00403057 0.00403057 1.0 -0.00806115 0.00806115 0.00806115 1.0 -0.01209172 0.01209172 0.01209172 1.0 -0.01612229 0.01612229 0.01612229 1.0 -0.02015287 0.02015287 0.02015287 1.0 -0.02418344 0.02418344 0.02418344 1.0 -0.02821401 0.02821401 0.02821401 1.0 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