! Pwscf input file created with ciftopw.py ! Compound: Na2Cu2TeO6 &control calculation = 'bands' prefix = 'Na2Cu2TeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8108749138423104 celldm(2) = 1.0000000000000000 celldm(3) = 1.1437504831347762 celldm(4) = 0.2212304643685098 celldm(5) = 0.2212304643685098 celldm(6) = -0.3960506600080404 nat = 11 ntyp = 4 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 329 0.00000000 0.00000000 0.00000000 1.0 0.00852746 0.00852746 0.00215772 1.0 0.01705491 0.01705491 0.00431545 1.0 0.02558237 0.02558237 0.00647317 1.0 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