! Pwscf input file created with ciftopw.py ! Compound: Nb2B3 &control calculation = 'bands' prefix = 'Nb2B3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6700163802393320 celldm(2) = 1.0000000000000000 celldm(3) = 0.3167388510508578 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9440201888812275 nat = 10 ntyp = 2 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 460 0.00000000 0.00000000 0.00000000 1.0 0.00524896 0.00524896 0.00000000 1.0 0.01049792 0.01049792 0.00000000 1.0 0.01574688 0.01574688 0.00000000 1.0 0.02099583 0.02099583 0.00000000 1.0 0.02624479 0.02624479 0.00000000 1.0 0.03149375 0.03149375 0.00000000 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