Re: [Wien] Extraction of atomic sphere potential

Thank you so much for your help. Best regards, Artem Tarasov ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Extraction of atomic sphere potential

Dear Prof Peter Blaha, If possible, I would like to discuss another question regarding MT-potentials. I am currently trying to work with them using .vsp and .vtotal files. From general considerations it seems obvious that the dependence V(r)*r in the hartree/bohr axes should take the Z value

[Wien] Extraction of atomic sphere potential

Dear wien2k users, I am looking for a way to extract atomic potential or electron density within a specific MT sphere. Have you ever faced a similar task? How could this be done? Best regards, Artem Tarasov ___ Wien mailing list

Re: [Wien] Extraction of atomic sphere potential

Dear Prof Peter Blaha, thank you for your feedback. I'm sorry for such a vague question. Nevertheless, you have given me the answer I need. I was looking for the sperically averaged density as function of distance from the nucleus and now I see that the .clmsum file is exactly it. If