! Pwscf input file created with pymatgen.py ! Compound: RhN2 &control calculation = 'bands' prefix = 'RhN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.1319288683273001 celldm(2) = 1.4694553890341349 celldm(3) = 1.7684206650219096 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Rh 102.9055 Rh.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 536 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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