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 for a given atom when r approaching the nucleus. However, I see that the values, to which the potentials from these files tend to, differ to some degree from Z. And this difference is not equal to VZERO (which was my first attempt to explain what happens). And at all I am puzzled by the fact, that when one considers the calculation of a unit cell, consisting of different atoms, potential of each of them differs from corresponding Z by its own value. Could you please explain to me the reason for this? 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 possible, please answer one more question, where can I find a radial mesh values for r^2 * C_00(r) specified in this file? 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
