On 3/4/11 12:48 AM, Riping WANG wrote: > Dear Forum, > > For QE-CPMD calcualtion, Could any told me how many nstep keeping is > necessary to get average physical quantities? > Thank you very much. > > WANG Riping > 20101.3.4
Dear Riping, here are a few lectures (videos, and notes) on Car-Parrinello and Born-Oppenheimer: http://www.mcc.uiuc.edu/summerschool/2006/ nicola -- ---------------------------------------------------------------------- Prof Nicola Marzari Department of Materials University of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM
