! 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) = 27.3790290591881202 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.9848484802968059 celldm(5) = 0.9848484802968059 celldm(6) = 0.9848484802968059 nat = 14 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 428 0.00000000 0.00000000 0.00000000 1.0 0.00684932 0.00000000 0.00000000 1.0 0.01369863 0.00000000 0.00000000 1.0 0.02054795 0.00000000 0.00000000 1.0 0.02739726 0.00000000 0.00000000 1.0 0.03424658 0.00000000 0.00000000 1.0 0.04109589 0.00000000 0.00000000 1.0 0.04794521 0.00000000 0.00000000 1.0 0.05479452 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