! Pwscf input file created with pymatgen.py ! Compound: N3Cl &control calculation = 'bands' prefix = 'N3Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3184391381449547 celldm(2) = 1.0000000000000000 celldm(3) = 0.6608282552298396 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6249609234294582 nat = 8 ntyp = 2 ecutwfc = 46.00000000 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 Cl 35.4530 Cl.rel-pbe-n-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 358 0.00000000 0.00000000 0.00000000 1.0 0.00879142 0.00879142 0.00000000 1.0 0.01758284 0.01758284 0.00000000 1.0 0.02637426 0.02637426 0.00000000 1.0 0.03516568 0.03516568 0.00000000 1.0 0.04395710 0.04395710 0.00000000 1.0 0.05274852 0.05274852 0.00000000 1.0 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