Dear George Manyali: 100 is the default value for scf iteration. You can change it by hand.
On Sat, Jan 30, 2010 at 4:58 PM, george manyali <georgemanyali at gmail.com>wrote: > does any one know why scf calculation stops after 100 iterations even > though the system has not converged.how can the problem be solved? > -- > ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100130/2be9fa17/attachment.htm
