[Pw_forum] Problem to run GIPAW

[Davide Ceresoli]

On 04/01/2011 01:08 PM, Ronaldo Giro wrote:
> Dear all
>
> If a tried to calculate 'efg' - electrical field gradient, everything goes fine.
> But if I tried other options like 'nmr', 'g_tensor', 'f_sum' I got the
Dear Ronaldo,
    are you sure you get the error message also with job='nmr'?
There is no such check in suscept_crystal.f90 (which calculates
the NMR shielding), unless you modified the code.

Also, is your system spin polarized? if not it doesn't make sense
to calculate the g-tensor.

Finally, the message is a warning but the code should continue
although results will make no sense. Definitely, it should not
crash with an MPI error. It looks like that there might a
problem with your compiler/libraries.

Cheers,
     Davide