! Pwscf input file created with ciftopw.py ! Compound: CaTiSiO5 &control calculation = 'bands' prefix = 'CaTiSiO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2895753629460973 celldm(2) = 1.0000000000000000 celldm(3) = 1.2967278170255214 celldm(4) = 0.2441830954239229 celldm(5) = 0.2441830954239229 celldm(6) = -0.2764719522735418 nat = 16 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 297 0.00000000 0.00000000 0.00000000 1.0 0.00979262 0.00979262 0.00310072 1.0 0.01958523 0.01958523 0.00620145 1.0 0.02937785 0.02937785 0.00930217 1.0 0.03917047 0.03917047 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