! Pwscf input file created with ciftopw.py ! Compound: Nb4B3C2 &control calculation = 'bands' prefix = 'Nb4B3C2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 35.6048704175096802 celldm(2) = 1.0000000000000000 celldm(3) = 0.1662890617690391 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9853173568256163 nat = 18 ntyp = 3 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 B 10.8110 B.rel-pbe-n-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 442 0.00000000 0.00000000 0.00000000 1.0 0.00503698 0.00503698 0.00000000 1.0 0.01007396 0.01007396 0.00000000 1.0 0.01511093 0.01511093 0.00000000 1.0 0.02014791 0.02014791 0.00000000 1.0 0.02518489 0.02518489 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