! Pwscf input file created with ciftopw.py ! Compound: CoGe2 &control calculation = 'bands' prefix = 'CoGe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5220033871671408 celldm(2) = 1.0000000000000002 celldm(3) = 0.9299377892531919 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5676078540594431 nat = 12 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 0.00885993 0.00885993 0.00000000 1.0 0.01771985 0.01771985 0.00000000 1.0 0.02657978 0.02657978 0.00000000 1.0 0.03543970 0.03543970 0.00000000 1.0 0.04429963 0.04429963 0.00000000 1.0 0.05315955 0.05315955 0.00000000 1.0 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