[Pw_forum] question on structurerelax
jin.zhang.pku at gmail.com
Mon Nov 27 14:30:44 CET 2006
Gao mentioned he/she used experimental alat. I think this may be a better
1. relax crytal, get alat A_0 and corresponding experimental alat B_0(under
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.
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 Giannozzi, Democritos and University of Udine, Italy
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dep. of Physics, Peking University
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users