[Pw_forum] About relaxation and cpmd

[Axel Kohlmeyer]

On Dec 25, 2007 4:09 AM, oulihui666 <oulihui666 at 126.com> wrote:
> Dear all,
>     I have a naive problem, and need your help. I have not understanded this
> problem

you don't need "our" help, you need to read a textbook.

> for a long time, etc. the difference between relaxation and molecular
> dynamics(cpmd), I
> think that there is many steps in the process of relaxation, and every step
> denotes
> a intermediate, however, It also contains many intermediate in molecular
> dynamics
> simulation, I do not understand the difference between relxation and
> molecular
> dynamics(cpmd) at all times. Anyone who would give suggestion will be
> appreciated.

a very, very superficial explanation would be, that relaxation/geometry
optimization is like an MD at 0K (which it isn't).

please go to http://www.quantum-espresso.org and have a look at
the lecture slides available from there and then pick up a proper text
book and make sure you understand all the details.

best regards,
     axel.



>     Thanks in advance
>     Lihui Ou
>
>
> --
>
>
> ======================================
> Lihui Ou
> PH.D Candidate in Electrochemistry
> College of Chemistry and Molecular Science
> Wuhan University,430072,Hubei Province,China
> E-mail:oulihui666 at 126.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
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