! Pwscf input file created with ciftopw.py ! Compound: NiB4O7 &control calculation = 'bands' prefix = 'NiB4O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9075080560277673 celldm(2) = 1.0000000000000002 celldm(3) = 0.8220996804837243 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4893077151673786 nat = 24 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-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 330 0.00000000 0.00000000 0.00000000 1.0 0.00987431 0.00987431 0.00000000 1.0 0.01974862 0.01974862 0.00000000 1.0 0.02962292 0.02962292 0.00000000 1.0 0.03949723 0.03949723 0.00000000 1.0 0.04937154 0.04937154 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