! Pwscf input file created with pymatgen.py ! Compound: NaGe2N3 &control calculation = 'bands' prefix = 'NaGe2N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8055728176836165 celldm(2) = 1.0000000000000000 celldm(3) = 0.8957753236752384 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4885791002197277 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-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 348 0.00000000 0.00000000 0.00000000 1.0 0.00907813 0.00907813 0.00000000 1.0 0.01815626 0.01815626 0.00000000 1.0 0.02723439 0.02723439 0.00000000 1.0 0.03631252 0.03631252 0.00000000 1.0 0.04539065 0.04539065 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