Why not to read the Document and related INPUT ? If you just want to do a simple relaxation for a molecule , two points should be taken into attention : 1, The cell should be large enough to avoid image intetactions. 2, gamma sampling for BZ
P.S , please supply your affiliation On Wed, Jul 9, 2008 at 11:52 PM, ?? <sunyang198498 at gmail.com> wrote: > Hi! > how could I relax the atoms position without changing the cell parameters > say, if i have a simple cubic cell with each point having a benzene > structure. How could I relax the benzene's atoms, say, hydrogen and > carbon with the fixed edge size within the simple cubic cell. > > Thank you, > > Yang > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080710/67842cbc/attachment.htm
