! Pwscf input file created with pymatgen.py ! Compound: Na2GeO3 &control calculation = 'bands' prefix = 'Na2GeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8121706296785884 celldm(2) = 1.0000000000000002 celldm(3) = 0.7855080066890697 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5064951185834229 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.00976165 0.00976165 0.00000000 1.0 0.01952331 0.01952331 0.00000000 1.0 0.02928496 0.02928496 0.00000000 1.0 0.03904661 0.03904661 0.00000000 1.0 0.04880826 0.04880826 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