! Pwscf input file created with pymatgen.py ! Compound: ReN2 &control calculation = 'bands' prefix = 'ReN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.9759250881207215 celldm(2) = 1.0000000000000000 celldm(3) = 1.5560980597570189 celldm(4) = 0.0966373680529442 celldm(5) = 0.0966373680529442 celldm(6) = 0.7051031143387460 nat = 6 ntyp = 2 ecutwfc = 54.00000000 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 Re 186.2070 Re.rel-pbe-spn-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 480 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.01063830 0.00000000 1.0 0.02127660 0.02127660 0.00000000 1.0 0.03191489 0.03191489 0.00000000 1.0 0.04255319 0.04255319 0.00000000 1.0 0.05319149 0.05319149 0.00000000 1.0 0.06382979 0.06382979 0.00000000 1.0 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