[Pw_forum] problem with DFT+U

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Fri Dec 2 10:56:29 CET 2016

On Friday, December 2, 2016 9:47:55 AM CET Sergi Vela wrote:
> Yes, I agree that it is an issue related to the compilation. I said that in
> my 2nd email of the 23rd of November. Still, I think it's worth having this
> problem reported and "solved" (at least in practice) in the forum. I
> suffered this error in an HPC center, compiled by specialists so other
> users may experience it as well.

I'm also having some crashes with LDA+U with version 5.2 of the code, although 
the crash are intermittent and the same input may work once but not the next 
time. This makes me think of an uninitialized variable, or stack corruption 
more than floating point overflow. I haven't had time to find the source, and 
since it is only happening with an old version of the code I did not want to 
dedicate too much time to it.


Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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