[Wien] (no subject)

2013-01-17 Thread idris.09 idris
what about the symmetry if a supercell is created. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130117/86cb6ca9/attachment.htm

[Wien] energy in SCF NOT CONVERGED

2013-01-17 Thread Gavin Abo
0 1 1 energy in SCF NOT CONVERGED stop *** Can you tell me what is wrong? Thank you in advance! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130117