[Pw_forum] BO molecular dynamics

[Mansoureh Pashangpour]

Dear Axle
At first I wanted to use CP molecular dynamics for my system but after that
I found I couden't use it for metalic systems.so I must use born-oppenhiemer
molecular dynamics.I think it needs to minmization like CP MD.do you think
different?
good luck
Mansoureh

On 7/15/08, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:
>
> On Tue, 15 Jul 2008, Mansoureh Pashangpour wrote:
>
> MP> Deal PWscf users
> MP>
> MP> I want to do minimization for Born-Oppenhiemer  molecular dynamics.
> MP> which of these way is correct?
>
> please explain. what is "minimization for BO dynamics"?
>
>
> both your input fragments don't make much sense as they
> contain too little information...
>
> cheers,
>   axel.
>
> MP>
> MP>  dt =6.0d0,
> MP> .
> MP> .
> MP> .
> MP>  &electrons
> MP>    emass = 500.d0,
> MP>    emass_cutoff = 2.25d0,
> MP>    orthogonalization = 'ortho',
> MP>    electron_dynamics = 'damp',
> MP>  /
> MP>  &ions
> MP>  ion_dynamics = 'none',
> MP> /
> MP> ---------------------------------
> MP> dt =20.0d0,
> MP> .
> MP> .
> MP> .
> MP>  &electrons
> MP>    emass = 500.d0,
> MP>    emass_cutoff = 2.25d0,
> MP>    orthogonalization = 'ortho',
> MP>    electron_dynamics = 'cg',
> MP>  /
> MP>  &ions
> MP>  ion_dynamics = 'none',
> MP> /
> MP> ----------------------------------
> MP> I look forward to hearing from you.
> MP> Thanks
> MP> Mansoureh
> MP>
>
> --
> =======================================================================
> 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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