! Pwscf input file created with pymatgen.py ! Compound: Zr3GeO8 &control calculation = 'bands' prefix = 'Zr3GeO8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9271637044126511 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6855862869166988 celldm(5) = -0.6855862869166988 celldm(6) = 0.3711725738333974 nat = 12 ntyp = 3 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01111111 1.0 -0.00000000 0.00000000 0.02222222 1.0 -0.00000000 0.00000000 0.03333333 1.0 -0.00000000 0.00000000 0.04444444 1.0 -0.00000000 0.00000000 0.05555556 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