Hi, I have a question about your setup for simulation . Is it a slab or bulk ? If it is a bulk, you should make sure what your purpose is for applying a saw-tooth electric field.
Regards, On Tue, Jun 30, 2009 at 10:05 AM, shypirate <shypirate at gmail.com> wrote: > Dear all: > I have used PWscf to do atomic position relaxition under finite electric > field. The electric field is applied by adding a saw-like potential to bare > ionic potential. The total force calculated seems not to be convergent. And > there are two questions unclear for me: > 1. In atomic position relaxition, does the force from external electric > field contribute to total force? > 2. Will all the atoms move along the direction of external electric field > as a whole? If that happens, the total energy and total force can not get > convergence. > > Thanks for your warmly help! > > Y.P.Wang > > 2009-06-30 > ------------------------------ > shypirate > > _______________________________________________ > 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/20090630/507699af/attachment.htm
