Hi everyone: I am doing a scf calculation for my structure. My structure has 660 atoms(56 H,324C,280 Si). I use H terminated Si-C surface. But after 24 hours calculation(46 steps), the scf accuracy still fluctuate from about 1 to 100.
Does anyone ever know this before?How to solve it? Thank you very much! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100305/aafd994e/attachment.htm
