Thanks for the comment, Chun. However, you have missed the point. I guess it will be better if I rephrase my question: how can one restart from scf-preconverged density matrix and increased kpoint set? With the options I used such a restart would mean the forces are going crazy which clearly indicate a problem. Even more, if I change kpoints it is better to start from scratch than to use DM. Any ideas?
--Max 20 октября 2011, 20:04 от [email protected]: > Hi, > > From the first ourput file, I found the following lines: > > outcoor: Final (unrelaxed) atomic coordinates (fractional): > -0.00005348 0.49985936 0.49676159 1 1 C > ... > ... > > which means your first run is not converged. > > Best, > > Chun >
