! Pwscf input file created with ciftopw.py ! Compound: Ba2CuTeO6 &control calculation = 'bands' prefix = 'Ba2CuTeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8149018350469994 celldm(2) = 1.0231097611877089 celldm(3) = 1.7631346674592872 celldm(4) = -0.2711832407819294 celldm(5) = -0.0016084520674067 celldm(6) = -0.4877021600743203 nat = 20 ntyp = 4 ecutwfc = 47.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48484848 0.00000000 1.0 0.00000000 -0.46969697 0.00000000 1.0 0.00000000 -0.45454545 -0.00000000 1.0 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