[Pw_forum] pseudopotentials type
yumin qian
yuminqian at gmail.com
Sun Oct 26 02:48:23 CET 2008
>
> generally pseudopotetials can be divided into two classes GGA and LDA by
> the exchange correlation type,but there are many way to do it .the mostly
> used form are USPP , NCPP ; TM,HGH, etc.
My question are
1 How to discern the downloaded psudopotentials from the PWSCF web site
,is it GGA or LDA?
2 Can I mix NCPP with USPP or PAW, or mix TM with HGH ,for different
types of atom in a multi-type atoms crystal calculation ?
--
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel: + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603 Beijing 100190
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081026/b4d5cadb/attachment.html>
More information about the users
mailing list