! Pwscf input file created with ciftopw.py ! Compound: SrNiGe2 &control calculation = 'bands' prefix = 'SrNiGe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9830551534464114 celldm(2) = 1.0000000000000002 celldm(3) = 0.4672947942345880 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8785914327239311 nat = 8 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 263.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 0.00700413 0.00700413 0.00000000 1.0 0.01400826 0.01400826 0.00000000 1.0 0.02101238 0.02101238 0.00000000 1.0 0.02801651 0.02801651 0.00000000 1.0 0.03502064 0.03502064 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