Dear Dr. Blom

I have already attempted to use the method you suggested in our previous correspondence, but I encountered a problem: the resulting PDOS shows contributions from the entire system, rather than just the "Fe" atom with spin-up and spin-down which I am interested in. I have attached the .py file - if you have a look into it and suggested me what's wrong in it.

In addition to previous .py files, I made the changes given below, but still got error

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

# Device Density Of States

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

# Define the k-points grid

kpoint_grid = MonkhorstPackGrid()

# Define a projection on all orbitals

p1 = Projection()

# Define a projection on spin up of Iron

p2 = Projection(spin=Spin.Up, atoms=[Iron]) + Projection(spin=Spin.Down, atoms=[Iron])

# Create the DeviceDensityofStates object

device_density_of_states = DeviceDensityOfStates(

configuration=configuration,

energies=numpy.linspace(-3,3,101)*eV,

kpoints=kpoint_grid,

energy_zero_parameter=AverageFermiLevel,

infinitesimal=1e-06*eV,

self_energy_calculator=RecursionSelfEnergy(storage_strategy=NoStorage()),

)

# Evaluate the device density of states with the projection list

result = device_density_of_states.evaluate(projection=p2)

# Print the results using nlprint()

nlsave('Dos.hdf5', device_density_of_states)

nlprint(result)