[Pw_forum] Fwd: LDA+U problem on Mac

[Paolo Giannozzi]

Gabriele Sclauzero wrote:

>>> At first I thought about a compiler bug (as suggested in the QE
>>> troubleshooting pages), but it is quite unlikely it is the case. Why
>>> should the compiler be buggy only with a one atom per cell system.

Because. If bugs were predictable, they would be predicted.

>> I've always been told that g95 is not much reliable to do serious  
>> calculations, since it may contain many bugs. Can you recompile with 
>>  gfortran, it is free software  as well.

in my experience, g95 for Intel is one of the most reliable compilers
around. Not sure about g95 for mac, but it looks quite reliable as
well. Gfortran is much less reliable: it may or may not work.

In any case: no claim of bugginess in QE will be taken seriously until
reproduced on a different machine or software configuration.

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