[Pw_forum] about metal and molecular dynamics
akohlmey at cmm.chem.upenn.edu
Thu Sep 27 04:50:55 CEST 2007
On 9/26/07, Wei Zhou <zdw2000 at gmail.com> wrote:
> hello every body
> I have searched the pwscf forum. and found some discuss about metal
> and molecular dynamics. but I still feel puzzled . the main question is my
> system is metal ,and I want to do some variable cell dynamics . for QE
> codes, it has been said there have been two methods to do this --- PW.X and
> CP. so my question is which is better for my aims
there is no simple answer to this.
you have a lot of options (between the codes and within each of them),
which one is the best depends a lot on what you want to know, what system
exactly you want to treat, what accuracy you need and how well you
can figure out the best way to run each code.
> is QE3.2 can do this ?
> thank you in advance.
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
> Pw_forum mailing list
> Pw_forum at pwscf.org
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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