! 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) = 9.0555650168307409 celldm(2) = 1.0000000000000002 celldm(3) = 0.5899416945241787 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2923171810458879 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 482 0.00000000 0.00000000 0.00000000 1.0 0.00899772 0.00899772 0.00000000 1.0 0.01799544 0.01799544 0.00000000 1.0 0.02699316 0.02699316 0.00000000 1.0 0.03599088 0.03599088 0.00000000 1.0 0.04498860 0.04498860 0.00000000 1.0 0.05398631 0.05398631 0.00000000 1.0 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