> > 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://www.democritos.it/pipermail/pw_forum/attachments/20081026/b4d5cadb/attachment.htm
