! Pwscf input file created with ciftopw.py ! Compound: NiB &control calculation = 'bands' prefix = 'NiB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5148655851958948 celldm(2) = 1.0000000000000000 celldm(3) = 0.7458453141750896 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7294939498730255 nat = 4 ntyp = 2 ecutwfc = 43.00000000 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 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 574 0.00000000 0.00000000 0.00000000 1.0 0.00458892 0.00458892 0.00000000 1.0 0.00917784 0.00917784 0.00000000 1.0 0.01376676 0.01376676 0.00000000 1.0 0.01835568 0.01835568 0.00000000 1.0 0.02294460 0.02294460 0.00000000 1.0 0.02753352 0.02753352 0.00000000 1.0 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