[gpaw-users] Regarding calculation of PDOS

[SRIRAM POYYAPAKKAM RAMKUMAR]

Dear Sir/Madam,

I am working with transition metals. I would like to calculate the orbital character namely the Eg and the T2g orbitals and also further want to see the contribution from d(x^2-y^2), dz^2,  dxy, dyz and dxz in my material apart from the projected density of states that I calculate by specifying the angular momentum.

I do not find any function that enables me to calculate this.

Kindly, please let me know if this would be possible in GPAW and if yes, how can I calculate this.

Eagerly awaiting your reply.
Thank you.

Yours Sincerely,
Sriram.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20130122/d3180cef/attachment.html