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.
