! Pwscf input file created with pymatgen.py ! Compound: CuN &control calculation = 'bands' prefix = 'CuN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.9328969926442170 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 2 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 Cu 63.5460 Cu.rel-pbe-dn-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 472 0.00000000 0.00000000 0.00000000 1.0 0.00704225 0.00000000 0.00704225 1.0 0.01408451 0.00000000 0.01408451 1.0 0.02112676 0.00000000 0.02112676 1.0 0.02816901 0.00000000 0.02816901 1.0 0.03521127 0.00000000 0.03521127 1.0 0.04225352 0.00000000 0.04225352 1.0 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