[DFTB-Plus-User] DFTB+ 18.1 fails after 2 geometry when pdos is enabled

[Karol Strutynski]

Dear Bálint,

I attached the minimal configuration I arrived at, including the matsci SKF
file and output  I got (just to make it easier to check).




Best Regards,
--
Karol Strutynski
CICECO - Aveiro Institute of Materials
Department of Chemistry
Universidade de Aveiro
Office 29.3.25
3810-193, Aveiro, PORTUGAL
Phone: +48 739259476
Mail: strutynski.karol at gmail.com, skarol at ua.pt
ORCID: http://orcid.org/0000-0001-8733-9012

On 13 April 2018 at 08:06, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Karol,
>
> > I encountered a small problem with the 18.1 version of DFTB+. When I
> > want to generate pdos with geometry changes (either optimisation or
> > MD) after the second geometry step, just after SCC part I receive an
> > error:
> >> forrtl: severe (104): incorrect STATUS= specifier value for
> >> connected
> > file, unit 29, file
> > /2/CHEMIA/PD/fullerenes/c60_connections/test_pdos/pdos.C.1.out
> >
>
> I tried to run an MD with ProjectStates turned on and could not
> reproduce your error. Could you eventually send me off-list a self
> containing input, so that I can try it for your specific case?
>
>   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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