! Pwscf input file created with ciftopw.py ! Compound: Ba2ZrTiO6 &control calculation = 'bands' prefix = 'Ba2ZrTiO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9675916949582000 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5004911568634353 celldm(5) = 0.5004911568634353 celldm(6) = 0.5004911568634353 nat = 10 ntyp = 4 ecutwfc = 80.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 250 0.00000000 0.00000000 0.00000000 1.0 0.01470588 -0.00000000 -0.00000000 1.0 0.02941176 -0.00000000 -0.00000000 1.0 0.04411765 -0.00000000 0.00000000 1.0 0.05882353 -0.00000000 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