! Pwscf input file created with pymatgen.py ! Compound: PNF2 &control calculation = 'bands' prefix = 'PNF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6570591242957953 celldm(2) = 1.0000000000000002 celldm(3) = 0.9510212362099123 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4458307207030409 nat = 8 ntyp = 3 ecutwfc = 50.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 382 0.00000000 0.00000000 0.00000000 1.0 0.00843468 0.00843468 0.00000000 1.0 0.01686936 0.01686936 0.00000000 1.0 0.02530405 0.02530405 0.00000000 1.0 0.03373873 0.03373873 0.00000000 1.0 0.04217341 0.04217341 0.00000000 1.0 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