On Sun, 2011-11-13 at 23:31 -0500, Lai Jiang wrote:
> I'm having some problem getting convergence in my DFT +U calculations. there are two different problems here: Bad convergence is one, and it is unfortunately a quite common problem with DFT+U. I offer no suggestions for this, except the following: the smearing (degauss) seems to me rather small, and this could lead to socillations and instabilities. The crash is a different problem, which may or may not be related to bad convergence. Unless a case is found for which the error can be reproduced (again: in a reasonable time, on a resonable machine), it is hard to say anything about it P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
