! 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) = 7.4956245171641598 celldm(2) = 0.8990520819820627 celldm(3) = 0.6191925853041963 celldm(4) = 0.1721742346119353 celldm(5) = 0.4643989812126676 celldm(6) = 0.7924430725299272 nat = 2 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 725 0.00000000 0.00000000 0.00000000 1.0 0.00675676 0.00000000 0.00675676 1.0 0.01351351 0.00000000 0.01351351 1.0 0.02027027 0.00000000 0.02027027 1.0 0.02702703 0.00000000 0.02702703 1.0 0.03378378 0.00000000 0.03378378 1.0 0.04054054 0.00000000 0.04054054 1.0 0.04729730 0.00000000 0.04729730 1.0 0.05405405 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