Dear Dr. Giannozzi , Thank you very much for the reply. There are some differences between the results from these 2 approaches. I prefer the approach with relaxed structure since there are a lot of stress for the unrelaxed structure.
On Thu, Jan 17, 2013 at 6:56 AM, Paolo Giannozzi <giannozz at democritos.it>wrote: > I don't think there is a "correct" way to perform > the calculation you want, as opposed to an "incorrect" > one. It depends what you want to show. Likely the difference > between the two approaches will be invisible. > > P. > > On Tue, 2013-01-15 at 13:59 -0500, Peng Chen wrote: > > Dear All, > > > > > > I computed charge densities for two different spin states. There are > > two ways: > > 1) use experimental crystal structure without relaxation. The atomic > > positions are exactly the same in two states. > > 2) relax with fixed crystal dimensions (a, b, c). In this case, the > > relaxed atomic positions are very close (difference <0.01\AA), but not > > the same for two spin states. > > > > > > The charge density difference for these two ways are different. I am > > just curious which way will be correct to obtain the charge density > > difference for two spin states? > > > > > > > > -- > > Best Regards. > > Peng > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Best Regards. Peng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130117/259120b8/attachment.html
