[Pw_forum] Lowdin charge

Q.J.Wang wangqj1 at 126.com
Wed Oct 14 05:04:33 CEST 2009


Dear PWSCF users
I want to do Lowdin population analysis .But After I get the pdos,the outfile of pdos only gave the total charge of s ,p ,d orbital respectively . e.g s=2.8945, p=6.8221,d= 5.6231,but the s orbital include 3s and 4s in the USPP.So how can I get the charge of 3s ,4s respectively ?

--

Best regards
 
Q.J.Wang
 
XiangTan University 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091014/2dc7192a/attachment.html>


More information about the users mailing list