! Pwscf input file created with ciftopw.py ! Compound: Ni(BW)2 &control calculation = 'bands' prefix = 'NixBWx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5047645623204442 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7494267949917827 celldm(5) = -0.4869233275955027 celldm(6) = 0.2363501225872854 nat = 5 ntyp = 3 ecutwfc = 80.00000000 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 W 183.8400 W.rel-pbe-oncvpsp.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 467 0.00000000 0.00000000 0.00000000 1.0 -0.00501113 0.00501113 0.00501113 1.0 -0.01002226 0.01002226 0.01002226 1.0 -0.01503340 0.01503340 0.01503340 1.0 -0.02004453 0.02004453 0.02004453 1.0 -0.02505566 0.02505566 0.02505566 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