! Pwscf input file created with ciftopw.py ! Compound: Nb2Te4Cl10O &control calculation = 'bands' prefix = 'Nb2Te4Cl10O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2964470104229999 celldm(2) = 1.3145842938374062 celldm(3) = 1.3668357153834327 celldm(4) = 0.1676291269689886 celldm(5) = 0.0833299966141034 celldm(6) = 0.2815041900706752 nat = 17 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 186 0.50000000 0.00000000 0.00000000 1.0 0.48076923 -0.00000000 0.00000000 1.0 0.46153846 0.00000000 -0.00000000 1.0 0.44230769 -0.00000000 -0.00000000 1.0 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