I tried doing what you said for doing an LDDOS calc, but I think I set something up incorrectly .. this is the error:

Traceback (most recent call last):

File "./zipdir/NL/Calculators/DeviceCalculatorInterface.py", line 192, in _update

File "./zipdir/NL/Calculators/LCAOCalculator/BaseLCAOCalculator.py", line 153, in _checkOrbitalsMatch

NLValueError: The number of orbitals must match for initializing the system. 3108 != 7252 (expected)

/home/it1/patakye/QuantumWise/atk-12.2.2/atkpython/bin/atkpython: line 3: 2345 Segmentation fault PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*

MPI Application rank 0 exited before MPI_Init() with status 139

here is my setup for the calculator:

`def my_LDOSCalculator(oList):`

#----------------------------------------

# Basis Set

#----------------------------------------

basis_set = [

LDABasis.Carbon_SingleZetaPolarized,

LDABasis.Boron_SingleZetaPolarized,

LDABasis.Hydrogen_SingleZetaPolarized,

LDABasis.Nitrogen_SingleZetaPolarized,

]

device_algorithm_parameters = DeviceAlgorithmParameters(

initial_density_type=EquivalentBulk(electrode_constraint_length=10.0 * Ang),

)

poisson_solver1 = MultigridSolver(

boundary_conditions=[NeumannBoundaryCondition,

DirichletBoundaryCondition,

PeriodicBoundaryCondition]

)

poisson_solver2 = MultigridSolver(

boundary_conditions=[NeumannBoundaryCondition,

DirichletBoundaryCondition,

DirichletBoundaryCondition]

)

#----------------------------------------

# Electrode Calculators

#----------------------------------------

left_electrode_calculator = LCAOCalculator(

basis_set=basis_set,

numerical_accuracy_parameters=oList["numerical_accuracy_parameters"],

iteration_control_parameters=oList["iteration_control_parameters"],

poisson_solver=poisson_solver1)

right_electrode_calculator = LCAOCalculator(

basis_set=basis_set,

numerical_accuracy_parameters=oList["numerical_accuracy_parameters"],

iteration_control_parameters=oList["iteration_control_parameters"],

poisson_solver=poisson_solver1)

#----------------------------------------

# Device Calculator

#----------------------------------------

calculator = DeviceLCAOCalculator(

basis_set=basis_set,

numerical_accuracy_parameters=oList["numerical_accuracy_parameters"],

iteration_control_parameters=oList["iteration_control_parameters"],

device_algorithm_parameters=device_algorithm_parameters,

electrode_calculators=[left_electrode_calculator, right_electrode_calculator],

poisson_solver=poisson_solver2)

return calculator