! Pwscf input file created with ciftopw.py ! Compound: Nb6C5 &control calculation = 'bands' prefix = 'Nb6C5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3179060198247061 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999997945431270 celldm(4) = 0.1666565895433699 celldm(5) = 0.1666565895433699 celldm(6) = -0.5000002054568522 nat = 11 ntyp = 2 ecutwfc = 48.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-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 328 0.00000000 0.00000000 0.00000000 1.0 0.00833333 0.00833333 0.00138880 1.0 0.01666666 0.01666666 0.00277761 1.0 0.02500000 0.02500000 0.00416641 1.0 0.03333333 0.03333333 0.00555522 1.0 0.04166666 0.04166666 0.00694402 1.0 0.04999999 0.04999999 0.00833283 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