QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Cyrille on November 4, 2016, 12:58

Title: ProjectionList
Post by: Cyrille on November 4, 2016, 12:58

Dear all

I would like to perform a LDOS analysis.
I am using a python script to extract the LDOS projected on "d" orbitals of a given atom.

dos.gaussianSpectrum(energies=energies,
                                spin=Spin.Down,
            broadening = 0.01*eV,
                                projection_list = ProjectionList(atoms=[1], angular_momenta=[2]))

However I would also like to decompose the DOS over the different d orbitals: xy, xz etc...
Is there a way to do this?

Cyrille

Title: Re: ProjectionList
Post by: Daniele Stradi on November 7, 2016, 09:52

Hi Cyrille,

no unfortunately this cannot be done at the moment. Projections on angular momenta are on top of our priority list and will be available in ATK 2017.

Regards,
Daniele.

Title: Re: ProjectionList
Post by: Cyrille on November 7, 2016, 14:47

OK thanks Daniele.
It will be very useful for electronic structure analysis.

Cyrille