[DFTB-Plus-User] gfortran: runtime error: End of record

[Bálint Aradi]

Dear Roozbeh,

> I was wondering if you have set a limit to the number of KPOINTS some
> where in your code ?
> because when I go above 20,000 points then I get "End of record" runtime
> error.

No, there isn't any limit for the k-points. You were hit by the
constraints of the record based Fortran I/O, which has problems when
writing a record (in this case the array with the k-point coordinates)
which is too big.

Can you swith off all output filesand see, whether you still get the
error? Especially try to set WriteHsdInput = No in the ParserOptions {}
block.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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