[Pw_forum] Problem with DFT + U calculations

Paolo Giannozzi giannozz at democritos.it
Wed Nov 16 11:13:25 CET 2011

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

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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