! Pwscf input file created with ciftopw.py ! Compound: Ca4Ni4Ge3 &control calculation = 'bands' prefix = 'Ca4Ni4Ge3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6045747936752726 celldm(2) = 1.0000000000000000 celldm(3) = 3.5397474934953488 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7222639281057548 nat = 22 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-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 292 0.00000000 0.00000000 0.00000000 1.0 0.00659808 0.00659808 0.00000000 1.0 0.01319616 0.01319616 0.00000000 1.0 0.01979424 0.01979424 0.00000000 1.0 0.02639232 0.02639232 0.00000000 1.0 0.03299040 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