! Pwscf input file created with pymatgen.py ! Compound: Be3N2 &control calculation = 'bands' prefix = 'Be3N2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7433204424565734 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8472281196676259 celldm(5) = 0.8472281196676259 celldm(6) = 0.8472281196676260 nat = 5 ntyp = 2 ecutwfc = 71.00000000 ecutrho = 711.00000000 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 Be 9.0122 Be.rel-pbe-sl-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 424 0.00000000 0.00000000 0.00000000 1.0 0.00769231 0.00000000 0.00000000 1.0 0.01538462 0.00000000 0.00000000 1.0 0.02307692 0.00000000 0.00000000 1.0 0.03076923 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.04615385 0.00000000 0.00000000 1.0 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