! Pwscf input file created with pymatgen.py ! Compound: Co2N &control calculation = 'bands' prefix = 'Co2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.1948567437610000 celldm(2) = 1.5758457620953075 celldm(3) = 1.6958894143324843 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 321.00000000 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 Co 58.9332 Co.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 528 0.00000000 0.00000000 0.00000000 1.0 0.00862069 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.02586207 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.04310345 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 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