[Pw_forum] how to consider the "dt" flag during vc-relax

Chaohao Hu chaohao.mse at gmail.com
Tue Oct 23 17:24:28 CEST 2007

OK, I will further optimize the speed of the convergence. On this issue,
these suggestions are valuable for me...


On 10/23/07, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:
> On Tue, 23 Oct 2007, Chaohao Hu wrote:
> CH> Wow, the  convergence is good when the "dt" flag is further reduced to
> 30
> CH> considering my special system in which it only contains some light
> elements.
> CH> Thanks Dr. Axel and Cesar again for your suggestion -:)
> ...and you should also consider cesar's suggestion of setting
> the atomic masses all to the same value. with light elements
> the relative differences between the atom masses and thus the
> speed with which those atoms move differs the most. for the
> purpose of getting the right structure the masses don't matter.
> cheers,
>    axel.
C.H. Hu
Postdoctoral fellow
Chimie et Physico-Chimie appliquees
Institut Francais du Petrole (IFP)
Rueil-Malmaison, France
E_mail: chaohao.mse at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071023/7d3189c2/attachment.html>

More information about the users mailing list