! 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) = 17.4819134456658247 celldm(2) = 1.0000000000000000 celldm(3) = 1.0348035956660122 celldm(4) = 0.9541705664643413 celldm(5) = 0.9541705664643413 celldm(6) = 0.9518433653076345 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 513 0.00000000 0.00000000 0.00000000 1.0 0.00746269 0.00746269 -0.00000000 1.0 0.01492537 0.01492537 -0.00000000 1.0 0.02238806 0.02238806 0.00000000 1.0 0.02985075 0.02985075 -0.00000000 1.0 0.03731343 0.03731343 0.00000000 1.0 0.04477612 0.04477612 0.00000000 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