[DFTB-Plus-User] DFTB v22.2 and v23.1

[Bálint Aradi]

Dear Arun,

in 23.1 we introduced a new check to make sure, that people do not use 
SK-sets with range separated functionals, which are not compatible with 
it. Apparently, the check can not handle your case, where

RangeSeparated = None {}

is set, and interprets it as if some kind of range separated functional 
had been specified. Sorry for that, we'll fix it.

In the mean time, please delete this line from your input, then the 
program should work as supposed.

Best regards,

Bálint


On 06.10.23 23:57, Arun Sharma wrote:
> Hello,
> I am running some simulations using DFTB+22.2 using the attached input 
> file. However, when I use the same input file with v23.1 it leads to 
> errors and the program stops.
> 
> The error with v23.1 is
> ================================
> Reading input file 'dftb_in.hsd'
> Parser version: 13
> -----------------------------------------------------------------------------
> ***  Converting input from parser version  7 to parser version 13 ...
> ***  Done.
> 
> ERROR!
> -> RangeSeparated input block present, but SK-file 
> '../slakos/download/3ob/3ob-3-1/C-C.skf' seems to be (semi-)local.
> ============================================================
> 
> However with v22.2 the simulation completes successfully without this 
> error message. The input file is shown here 
> <https://pastebin.com/zsYhk2bc>.
> 
> I appreciate any advice or feedback on how I could resolve this issue.
> 
> Thank you,
> 
> 
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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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