[Pw_forum] about metal and molecular dynamics

Axel Kohlmeyer 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.
> --
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
>  zdw2000 at gmail.com
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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
If you make something idiot-proof, the universe creates a better idiot.

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