[Pw_forum] q2r and electron-phonon interaction

sama at ns.dcci.unipi.it sama at ns.dcci.unipi.it
Fri Dec 3 18:07:27 CET 2010

Dear Paolo,
 plase find here the input file and the related error message which is
outputted. The test works until the execution of q2r; at that point the
calculation stops.
The error message is:

running q2r...At line 356 of file q2r.f90 (unit = 51, file = 'a2Fq2r.51')
Fortran runtime error: Bad real number in item 1 of list input
Error condition encountered during test: exit status = 137

I know there are too few k and q points to obtain a reliable calculation;
this was only a simple test to make the error show up.


> sama at ns.dcci.unipi.it wrote:
>> In line 358 of code q2r.f90 is read the variable *nstar*,
>> which for count_q=2 takes the value nstar=3.
>> In the next subroutine read_gamma the code expects then
>>  a series of information dimensioned 3, while actually
>> in file a2Fq2r.51 the series is dimensioned 6.
>> In this way, in the next count_q, the code does not find
>> variables deg, ef and dosscf, and then stops
> please provide a test job so that your error can be reproduced,
> or file a bug report on qe-forge.org
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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