[Pw_forum] BO molecular dynamics

[Axel Kohlmeyer]

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.