[Wien] How to get the radius to contain the valence electron charge
lu wei
weilu7910 at yahoo.com.cn
Wed Jan 2 07:37:09 CET 2008
Dear all;
Wishing everyone happy new year!
In paper (PRL, 75, 172108), it referred that the radius Ri is chosen so than the sphere centered at atom i in a crystal contains exactly the valence electronic charge Zi. They said that after the standard total energy calculation within DFT, this radius can be decided. I want to ask if I can calculate this value within wien2k and how to get the radius using wien2k.
Thank you very much for your help.
Best Wishes,
---------------------------------
雅虎邮箱传递新年祝福,个性贺卡送亲朋!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080102/465f9a7f/attachment.html
More information about the Wien
mailing list