! Pwscf input file created with ciftopw.py ! Compound: C &control calculation = 'bands' prefix = 'C' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.7673476166875144 celldm(2) = 1.0000000000000002 celldm(3) = 1.2250335557316776 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0392857090641102 nat = 8 ntyp = 1 ecutwfc = 41.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 492 0.00000000 0.00000000 0.00000000 1.0 0.00788688 0.00788688 0.00000000 1.0 0.01577376 0.01577376 0.00000000 1.0 0.02366064 0.02366064 0.00000000 1.0 0.03154752 0.03154752 0.00000000 1.0 0.03943440 0.03943440 0.00000000 1.0 0.04732128 0.04732128 0.00000000 1.0 0.05520816 0.05520816 0.00000000 1.0 0.06309504 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