! Pwscf input file created with pymatgen.py ! Compound: HC &control calculation = 'bands' prefix = 'HC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.9586136302544395 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 351 0.00000000 0.00000000 0.00000000 1.0 0.00675676 -0.00675676 0.00675676 1.0 0.01351351 -0.01351351 0.01351351 1.0 0.02027027 -0.02027027 0.02027027 1.0 0.02702703 -0.02702703 0.02702703 1.0 0.03378378 -0.03378378 0.03378378 1.0 0.04054054 -0.04054054 0.04054054 1.0 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