# Generalities Title = "Titanium" CalculationMode = ae Verbose = 40 # Hamiltonian WaveEquation = schrodinger SpinMode = unpolarized XCFunctional = lda_x + lda_c_pw # Specie NuclearCharge = 22 %Orbitals "Ar" 4 | 0 | 2 4 | 1 | 0 3 | 2 | 2 4 | 3 | 0 % # Mesh MeshType = log2 MeshStartingPoint = 1.15e-06 MeshOutmostPoint = 120.0 MeshNumberOfPoints = 1110 # Wave-equations solver EigenSolverTolerance = 1e-6 ODEIntTolerance = 1e-7