[Pw_forum] GIPAW: error in output

Davide Ceresoli dceresoli at gmail.com
Thu Nov 3 21:06:16 CET 2011

On 01/-10/-28163 08:59 PM, Carlo Nervi wrote:
> The gipaw calculations proceed, apparently ends normally,
> but the output contains several NotaNumber (NaN). Anuone
> have an idea qhat's wrong or could please give some hints
> how to solve the problem?
> Thank you,
>    Carlo
Problem found! Change line 356 of qe-gipaw/src/nmr_routines.f90 from:
     call greenfunction(ik,aux1, aux2 , 0.d0)
     call greenfunction(ik,aux1, aux2 , (/0.d0,0.d0,0.d0/))

I've found that the Intel compiler is anyway filling the q array with
zeros, but other compilers don't. As a result q(2) and q(3) contained
random values from the RAM.

I've tested with gfortran and I hope that now it will work with
every compiler.


More information about the users mailing list