[DFTB-Plus-User] execution problem with DFTB+ MPI

Bálint Aradi aradi at uni-bremen.de
Fri Nov 7 10:34:27 CET 2014


Dear Cris,
> 
> I start with the auto test suite and it runs without particular problems. 
>  Them I try some calculations that runs on standard version but always
> obtain errors, at the start of the SCF procedure:

Looking at your input, I discovered some strange maximal angular
moments. Not sure, which set you use, but I do not think that anybody
ever made a Ti parameter with f-orbitals. If you use the tiorg + mio
sets, it should be

H = s; O = p; C = p; Ti = d

Please note, those parameters are not something you can tune freely. It
is only for historical reasons, that it appears in the input, and we
will hopefully soon move it to the SK-files. Till that, make sure, you
look up the documentation in the SK-files to make sure, you use the
right momentum.

Setting the right angular momenta and using the tiorg+mio set, I could
run the dftb+MPI without any problems for your system.

> ERROR!
> -> Not implemented

That one comes from the fact, that Scalapack 1.x does not have
relatively robust driver. Now, we have changed to scalapack 2.x, and so
relatively robust solver will be available in the next parallel release.

  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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