[Pw_forum] IBM JS20 pw tests problems

[Lazaro Calderin]

Hi Axel

> fftw supports
> many more FFT grid sizes than ESSL and as a consequence
> you have differences in energies. try compiling without ESSL
> and against the shipped internal fft and see if you still
> have those differences...

I see .. I will try this test.

> LC> - berry tests ask to increase ecutrho
> LC> - paw-atom_l=2 blows up with a segmentation fault
>
> those need to be investigated in more detail. the ecutrho
> thing may be related to the grid sizes (check and compare
> the two output files for the fft grids). the paw problem
> should not happen, but this is rather new code. since you
> get a segfault, it would be helpful, if you could trigger
> a coredump and provide a stack trace, so that the author
> of the code can have a closer look...

Ok ... I'll try to get more specific info on the segfault problem.

Thanks a lot Axel.

-- 
Lazaro Calderin
Department of Physics
Queen's University
Kingston, Ontario K7L 3N6, Canada
+1 613 533 6000 ext 74811
calderin at physics.queensu.ca