! Pwscf input file created with ciftopw.py ! Compound: NiGe2 &control calculation = 'bands' prefix = 'NiGe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5914731230526336 celldm(2) = 1.0000000000000002 celldm(3) = 0.9393630156432151 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5586454073625220 nat = 12 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 236.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 0.00916547 0.00916547 0.00000000 1.0 0.01833094 0.01833094 0.00000000 1.0 0.02749640 0.02749640 0.00000000 1.0 0.03666187 0.03666187 0.00000000 1.0 0.04582734 0.04582734 0.00000000 1.0 0.05499281 0.05499281 0.00000000 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