Hi, Paolo Gao mentioned he/she used experimental alat. I think this may be a better approach: 1. relax crytal, get alat A_0 and corresponding experimental alat B_0(under zero pressure) 2. get experimental alat B_1 under external pressure one's interested in, calculate the ratio c=B_1/B_0 3. set abinitio alat A_1 according to this ratio: A_1 = c * A_0, assuming they have same scaling behavior.
I haven't done high-pressure calculations before. So this is just a guess. Correct me if I get on the wrong way. Thanks. Best, Jin Zhang On 11/27/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote: > > > On Nov 27, 2006, at 13:23 , Guoying Gao wrote: > > > I'm sorry for my ambiguous expressions. I mean that I did > > a single scf calculation before relaxing. > > this is irrelevant: convergence of pressure wrt kinetic energy > cutoff is notoriously slow > > Paolo > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dep. of Physics, Peking University Beijing, P.R.China Phone: 86-10-62-753-190 -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20061127/2b2bf9be/attachment.htm
