! Pwscf input file created with pymatgen.py ! Compound: Zn2PN3 &control calculation = 'bands' prefix = 'Zn2PN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2617859119761761 celldm(2) = 1.0000000000000002 celldm(3) = 0.9067559253927692 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4913712385383213 nat = 12 ntyp = 3 ecutwfc = 45.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-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 364 0.00000000 0.00000000 0.00000000 1.0 0.00859646 0.00859646 0.00000000 1.0 0.01719292 0.01719292 0.00000000 1.0 0.02578938 0.02578938 0.00000000 1.0 0.03438584 0.03438584 0.00000000 1.0 0.04298230 0.04298230 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