! Pwscf input file created with pymatgen.py ! Compound: BeCN2 &control calculation = 'bands' prefix = 'BeCN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2909022346285788 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6327686257396525 celldm(5) = -0.6327686257396525 celldm(6) = 0.2655372514793053 nat = 8 ntyp = 3 ecutwfc = 81.00000000 ecutrho = 871.00000000 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-s-rrkjus_psl.1.0.0.UPF C 12.0107 C.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 411 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00833333 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.04166667 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