[Pw_forum] about metal and molecular dynamics

[Wei Zhou]

thank you for your answer. but I want to know if the pw.x of QE code
can do variable
cell dynamics 'npt' using nose to control temperature. or the cp of QE code
can do this  .or both of them can do this .

2007/9/27, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>:
>
> 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.Xand
> > CP. so my question is which is better for my aims
>
> hello!
>
> 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.
>
> cheers,
>     axel.
>
> > 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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-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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