# Generalities
Title = "Sodium"
CalculationMode = ae + pp + pp_test
Verbose = 40

# Hamiltonian
WaveEquation = schrodinger
SpinMode = unpolarized

XCFunctional = lda_x + lda_c_pw

NuclearCharge = 11

%Orbitals
"Ne"
  3  |  0  |  1  |  0
  3  |  1  |  0  |  0
  3  |  2  |  0  |  0
  4  |  3  |  0  |  0
%

# PseudoPotentials
%PPComponents
  3  |  0  | 2.95 | tm
  3  |  1  | 2.95 | tm
  3  |  2  | 2.95 | tm
  4  |  3  | 2.95 | tm
%

PPCalculationTolerance = 1e-6
CoreCorrection = 1

 
PPTests = ld
LogDerivativeRadius = 3.0
LogDerivativeEnergyMax = 1.5
LogDerivativeEnergyMin = -1.5

# Wave-equations solver
EigenSolverTolerance = 1e-8
ODEIntTolerance = 1e-12
