I have a difficulty to perform the optimization of volumen in the silicon (also on Ge) using the TB-MBJ potential.
I run Optimize.job, but in one of the cycles get stuck in lapw0! Can you help with this, any ideas? PDTA: There appears no error, just stagnate in one cycle Jos? A. Camargo Mart?nez -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/2f5a75a6/attachment.htm>
