! Pwscf input file created with ciftopw.py ! Compound: CaGa3Ni2 &control calculation = 'bands' prefix = 'CaGa3Ni2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8590074010885118 celldm(2) = 1.0000000000000002 celldm(3) = 0.8230397707896794 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2106413159019847 nat = 12 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 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.01251528 0.01251528 0.00000000 1.0 0.02503056 0.02503056 0.00000000 1.0 0.03754584 0.03754584 0.00000000 1.0 0.05006112 0.05006112 0.00000000 1.0 0.06257640 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