! Pwscf input file created with ciftopw.py ! Compound: P3N5 &control calculation = 'bands' prefix = 'P3N5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4479832558864594 celldm(2) = 1.0000000000000000 celldm(3) = 1.8321353961708879 celldm(4) = 0.3535802064283798 celldm(5) = 0.3535802064283798 celldm(6) = 0.3191186695892202 nat = 16 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.01162791 0.00000000 1.0 0.02325581 0.02325581 0.00000000 1.0 0.03488372 0.03488372 0.00000000 1.0 0.04651163 0.04651163 0.00000000 1.0 0.05813953 0.05813953 0.00000000 1.0 0.06976744 0.06976744 0.00000000 1.0 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