Dear Prof. Blaha, I use WIEN2K to calculate electron density at the nucleus under compression of the lattice. WIEN2K uses a point nucleus and generally predicts very small effect. Recently using another code that uses a finite nucleus, I found that the electron density at the nucleus (in the case of relatively large indium nucleus) could increase by a factor of two more than the prediction from a pointlike nucleus under the effect of compression. So the effect of finite nucleus seems to be important for such calculations at least for large nuclei.
However that code uses independent electron model (i.e. ignores electron-electron repulsion potential)and puts the atom in an impentrable enclosure and reduces the size of the enclosure to study the effect of compression on the atom. I want to put in that code a realistic electron-electron repulsion potential from WIEN2K code so that it can use a quasi-DFT wave function. I think I can get a Table of electron-electron potential as a function of distance from the nucleus using WIEN2K code. However somehow I could not generate it. I request you kindly to send me the procedure to generate total electron-electron potential as a function of distance from the nucleus within the muffintin sphere of the atom. I am running an older version (WIEN2K 9.0) of WIEN2K. With best regards Amlan Ray Variable Energy Cyclotron Center Kolkata India _______________________________________________ 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
