! Pwscf input file created with pymatgen.py ! Compound: ZrGe2 &control calculation = 'bands' prefix = 'ZrGe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5839381294307220 celldm(2) = 1.0000000000000000 celldm(3) = 0.4910924220020377 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8813155724200753 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 268.00000000 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-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 414 0.00000000 0.00000000 0.00000000 1.0 0.00590603 0.00590603 0.00000000 1.0 0.01181207 0.01181207 0.00000000 1.0 0.01771810 0.01771810 0.00000000 1.0 0.02362413 0.02362413 0.00000000 1.0 0.02953016 0.02953016 0.00000000 1.0 0.03543620 0.03543620 0.00000000 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