! Pwscf input file created with ciftopw.py ! Compound: Ca(Ni2B)6 &control calculation = 'bands' prefix = 'CaxNi2Bx6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3944191979167790 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2484949413576066 celldm(5) = -0.2484949413576066 celldm(6) = -0.2484949413576063 nat = 19 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 269 0.00000000 0.00000000 0.00000000 1.0 0.01001205 -0.01498795 0.01001205 1.0 0.02002411 -0.02997589 0.02002411 1.0 0.03003616 -0.04496384 0.03003616 1.0 0.04004822 -0.05995178 0.04004822 1.0 0.05006027 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