[Pw_forum] GIPAW: error in output

[Carlo Nervi]

Thanks Davide,
this is really great!
Please note that a similar error (IMHO) is also present in
the epr_routines.f90

Many many thanks,
  Carlo

>
> 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)
> to:
>      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.
>
> Best,
>      Davide
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