1CalculationMode = gs 2PeriodicDimensions = 3 3BoxShape = parallelepiped 4ExperimentalFeatures = yes 5 6PseudopotentialSet = pseudodojo_pbe 7 8aCell = 4.594*Angstrom 9bCell = 4.594*Angstrom 10cCell = 2.959*Angstrom 11 12%LatticeParameters 13 aCell | bCell | cCell 14% 15%LatticeVectors 16 1.0 | 0.0 | 0.0 17 0.0 | 1.0 | 0.0 18 0.0 | 0.0 | 1.0 19% 20 21u = 0.305 22%ReducedCoordinates 23 "Ti" | 0.0 | 0.0 | 0.0 24 "Ti" | 0.5 | 0.5 | 0.5 25 "O" | u | u | 0.0 26 "O" | 1-u | 1-u | 0.0 27 "O" | 1/2+u | 1/2-u | 1/2 28 "O" | 1/2-u | 1/2+u | 1/2 29% 30 31Spacing = 0.5 32 33FromScratch = yes 34 35KPointsUseSymmetries = yes 36ExtraStates = 2 37EigenSolver = rmmdiis 38#ConvRelDens = 1e-7 39ParKPoints = no 40 41%KPointsGrid 42 2 | 2 | 2 43% 44 45Output = matrix_elements 46OutputMatrixElements = two_body 47OutputMEStart = 24 48OutputMEEnd = 25 49 50StatesPack = yes 51LCAOStart = lcao_full 52