On Mon, Nov 12, 2012 at 9:13 AM, Sakhrawi Taoufek <tsakhrawi at yahoo.com>wrote:
> Dear all, > > i want to fix the volume and each time calculate the total energy to optimize > the lattice parameter, there is any idea how to proceed. > > what do you mean by "fixing" the volume? if you do a regular single point calculation (i.e. set calculation='scf') the volume is an input parameter and doesn't change. axel. > each suggestion will be appreciated. > -------------------------------- > Sakhraoui > Taoufik > Ph.D student > > Faculty of Sciences of Monastir > Department of Physics > L.M.C.N > Monastir, Tunisia > -------------------------------- > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121112/0ff7923d/attachment.html
