! Pwscf input file created with pymatgen.py ! Compound: Al6C3N2 &control calculation = 'bands' prefix = 'Al6C3N2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.4546090718300029 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9709257504450112 celldm(5) = 0.9709257504450112 celldm(6) = 0.9709257504450108 nat = 11 ntyp = 3 ecutwfc = 44.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 339 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.02678571 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04464286 -0.00000000 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