[DFTB-Plus-User] Invalid dispersion model name error dftb input file

[Bálint Aradi]

Dear Arun,

the SimpleDftD3 option was added to the code in February 2022, 
therefore, it is not present in the 19.1 version.

You should try to persuade your sysadmin to install a recent version of 
DFTB+. Actually, both easybuild and spack seem to have (third party 
provided) DFTB+ build recipes, in case your system manager uses any of 
those build systems. Alternatively, you might consider to build the code 
yourself (see INSTALL.rst) or use the Conda-version as a last resort. 
(Latter is usually the worst option on an HPC-system, though. Also, due 
to a packaging bug in one our dependencies, the Conda packages 
dftbplus=22.2=mpi_* are currently not working. We could fix the problem, 
but it might take 1-2 days, until the updated Conda packages are 
accessible.)

Best regards,

Bálint

On 01.06.23 20:28, Arun Sharma wrote:
> Hello,
> I am trying to run an input file that was valid for v. 19.1. The HPC 
> that I have access to only supports v19.1, so I am stuck with the older 
> version.
> 
> The input file provided here fails with the message Invalid dispersion 
> model. The original file used dispersionD3, however, I removed that due 
> to the library dependencies and added the SimpleDftD3 dispersion as 
> recommended in the manual. However, the error persists. Could someone 
> please take a look at this input file and recommend how to fix this?
> 
> Thank you so much,
> 
> 
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-- 
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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