! Pwscf input file created with ciftopw.py ! Compound: NbCoTe2 &control calculation = 'bands' prefix = 'NbCoTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5176124510801490 celldm(2) = 1.0000000000000000 celldm(3) = 0.7595383007888294 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5442255255824960 nat = 16 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.01245334 0.01245334 0.00000000 1.0 0.02490668 0.02490668 0.00000000 1.0 0.03736003 0.03736003 0.00000000 1.0 0.04981337 0.04981337 0.00000000 1.0 0.06226671 0.06226671 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