# Generalities Title = "Cadmium" CalculationMode = ae + pp Verbose = 40 UnitsOutput = 2 # Hamiltonian WaveEquation = dirac XCFunctional = lda_x + lda_c_pw # Specie NuclearCharge = 48 %Orbitals "Kr" 4 | 2 | 10 4 | 3 | 0.0 5 | 0 | 1.0 5 | 1 | 0.0 5 | 2 | 0.0 % # PseudoPotentials PPScheme = ham %PPComponents 5 | 0 | 1.3 5 | 1 | 1.6 5 | 2 | 2.4 4 | 3 | 2.4 % PPCalculationTolerance = 1e-6 # SCF ConvAbsDens = 1.0e-5 # Wave-equations solver EigenSolverTolerance = 1e-6 ODEIntTolerance = 1e-6