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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
