! Pwscf input file created with pymatgen.py ! Compound: Cu2GeSe3 &control calculation = 'bands' prefix = 'Cu2GeSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9009762558038830 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8317663389189596 celldm(5) = -0.6772429123178219 celldm(6) = 0.5090092512367815 nat = 6 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 Se 78.9600 Se_MT_PBE.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 358 0.00000000 0.00000000 0.00000000 1.0 -0.00617492 0.00617492 0.00617492 1.0 -0.01234985 0.01234985 0.01234985 1.0 -0.01852477 0.01852477 0.01852477 1.0 -0.02469969 0.02469969 0.02469969 1.0 -0.03087462 0.03087462 0.03087462 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