! 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) = 13.0883817128254378 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9288271299512977 celldm(5) = -0.7981817926492544 celldm(6) = 0.7270089226005518 nat = 8 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 462 0.00000000 0.00000000 0.00000000 1.0 -0.00413179 0.00413179 0.00413179 1.0 -0.00826358 0.00826358 0.00826358 1.0 -0.01239538 0.01239538 0.01239538 1.0 -0.01652717 0.01652717 0.01652717 1.0 -0.02065896 0.02065896 0.02065896 1.0 -0.02479075 0.02479075 0.02479075 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