[Pw_forum] Mulliken population

Paolo Giannozzi giannozz at nest.sns.it
Tue Jan 15 12:31:15 CET 2008


On Jan 15, 2008, at 12:08 , KS Yang wrote:

> Does the "effective charges" mentioned in the users-guide mean
> the Mulliken population?

they should be "Lowdin charges". Once upon a time I wrote the
attached file to remember what the difference is. No warranty
that what is written there is correct.

Paolo
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mulliken.tex
Type: application/octet-stream
Size: 3558 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080115/47aa6f6b/attachment.obj>
-------------- next part --------------

---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





More information about the users mailing list