! Pwscf input file created with pymatgen.py ! Compound: Ge2N2O &control calculation = 'bands' prefix = 'Ge2N2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2988161487075534 celldm(2) = 1.0000000000000002 celldm(3) = 0.9330447806149943 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4478622620540503 nat = 10 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.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 354 0.00000000 0.00000000 0.00000000 1.0 0.00908781 0.00908781 0.00000000 1.0 0.01817562 0.01817562 0.00000000 1.0 0.02726343 0.02726343 0.00000000 1.0 0.03635123 0.03635123 0.00000000 1.0 0.04543904 0.04543904 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