On Fri, 2011-01-21 at 15:35 +0100, Li, Shunfang wrote: > Dear Bartek, > I am very pleased to get your e-mail and thanks a lot for your > kind help! > Ok, I will try to modify the velocity-version and force-version > according to your suggestions! > But, I have still another question on this problem: Can the > applied external force or velocity affect the convergence of the SCF > calculations? Any experience?
Glad my suggestion was helpful :) The force itself does not affect the SCF in any way, but it is easy to apply an excessive force that would break your system apart (as it happened with my studies) or disturb the system's geometry enough to cause problems with SCF. So the answer is yes - you need to be careful with that, but in general - systems converge well with small forces applied. Groeten - Regards - Pozdrowienia, Bartek
