! 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) = 12.8554520087017039 celldm(2) = 1.0000000000000000 celldm(3) = 0.9922366336956373 celldm(4) = 0.1564028839840789 celldm(5) = 0.1564028839840789 celldm(6) = -0.5094819574140870 nat = 12 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 268 0.00000000 0.00000000 0.00000000 1.0 0.01035123 0.01035123 0.00160639 1.0 0.02070247 0.02070247 0.00321279 1.0 0.03105370 0.03105370 0.00481918 1.0 0.04140493 0.04140493 0.00642558 1.0 0.05175617 0.05175617 0.00803197 1.0 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