! Pwscf input file created with ciftopw.py ! Compound: Nb2Se &control calculation = 'bands' prefix = 'Nb2Se' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6101651227014901 celldm(2) = 1.0000000000000000 celldm(3) = 1.2889135581923794 celldm(4) = 0.0298336902889284 celldm(5) = 0.0298336902889284 celldm(6) = 0.8871241852733226 nat = 12 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 358 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 -0.00000000 1.0 0.04347826 0.04347826 -0.00000000 1.0 0.06521739 0.06521739 -0.00000000 1.0 0.08695652 0.08695652 -0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.13043478 0.13043478 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