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. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080715/9d92c683/attachment.htm
