[DFTB-Plus-User] Fortran runtime error in PDOS calculations.

[Bálint Aradi]

Daer Siddheshwar,

> I am calculating PDOS, and getting this error. Can anybody help in this
> regard?
> 
> At line 3238 of file mainio.f90 (unit = 29, file = 'dos_c.out')
> Fortran runtime error: Cannot change STATUS parameter in OPEN statement

Thank you for your input. This was indeed a bug in the 18.1 version,
which caused file I/O-error if the state projection was done more than
once during a run (e.g. during an MD or geometry optimisation).

The workaround would be to run your geometry optimisation first, then
take the final geometry and make the state projection in a static
calculation. As an alternative, you can download the developoment
version from github, as that version already contains the fix.

I've also added an appropriate note to the release notes on dftbplus.org.

  Best regards,

  Bálint

Ps. Please note, that the force tolerance you use in your input for the
geometry optimisation is insanely small. The usual value is about 3
orders of magnitude higher than the one you use. There is a good chance,
that none of the geometry optimizer will be able to converge the
geometries up to such a small tolerance due to numerical noise.

-- 
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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