! 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) = 6.9872682328505729 celldm(2) = 1.0000000000000002 celldm(3) = 1.1916148672221811 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1326172772343994 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 476 0.00000000 0.00000000 0.00000000 1.0 0.00774483 0.00774483 0.00000000 1.0 0.01548966 0.01548966 0.00000000 1.0 0.02323449 0.02323449 0.00000000 1.0 0.03097933 0.03097933 0.00000000 1.0 0.03872416 0.03872416 0.00000000 1.0 0.04646899 0.04646899 0.00000000 1.0 0.05421382 0.05421382 0.00000000 1.0 0.06195865 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