not sure I understand the question either: different allotropes have different structures. just feed the computer with the appropriate structure. what else? am I missing something of your question? are you sure you understand what "allotrope" means and what pwscf (or any other electronic-strucyure code, for that matter) is designed to do? SB
On Jan 16, 2012, at 4:51 PM, mohnish pandey wrote: > Sorry I mistook isotopes as allotropes. > > On Mon, Jan 16, 2012 at 6:34 PM, Stefano de Gironcoli <degironc at sissa.it> > wrote: > from the electronic point of view, all isotopes are the same. > what is different for different isotopes is their mass, which enters in the > vibrational contribution to the free energy. > > stefano > > > On 01/16/2012 06:08 AM, Mahdi Faghih nasiri wrote: >> Dear all, >> How can we distinguish between the isotopes of an elementin pwscf? >> >> Mahdi Faghih nasiri >> MSC, >> Guilan University, >> Rasht, Iran. >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Regards, > MOHNISH, > ----------------------------------------------------------------- > Mohnish Pandey > BTech-Mtech, IIT Kanpur > Senior Project Associate, > Department of Chemical Engineering, > IIT KANPUR, UP, INDIA > ----------------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120117/9aefb10a/attachment-0001.htm
