! Pwscf input file created with ciftopw.py ! Compound: NbNiB &control calculation = 'bands' prefix = 'NbNiB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0781573657585923 celldm(2) = 1.0000000000000002 celldm(3) = 0.4501013629907149 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8885092969224028 nat = 6 ntyp = 3 ecutwfc = 48.00000000 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 Nb 92.9064 Nb.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 484 0.00000000 0.00000000 0.00000000 1.0 0.00519135 0.00519135 0.00000000 1.0 0.01038271 0.01038271 0.00000000 1.0 0.01557406 0.01557406 0.00000000 1.0 0.02076542 0.02076542 0.00000000 1.0 0.02595677 0.02595677 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