[DFTB-Plus-User] Error in AppendGeometries

[Bálint Aradi]

Dear Hamid,

using your driver block for a geometry optimization with DFTB+ 22.1 
(nompi conda binary on x86_64/Linux), I get an xyz file with exactly as 
many images as geometry optimization steps. So, for me it seems to work 
as supposed.

Best regards,

Bálint


On 14.11.22 04:49, 101981000 wrote:
> I’m running DFTB+ version 21.2 . I have the following in my input file, 
> but all geometry optimization steps are not written in the output. Could 
> you please let me know what the problem is and how I can extract all the 
> steps of optimizations in a single xyz file? Thanks.____
> 
> __ __
> 
> __ __
> 
> Driver = GeometryOptimization {____
> 
> MovedAtoms = 1:-1____
> 
> MaxSteps = 400____
> 
> OutputPrefix = "geom.out"____
> 
> AppendGeometries = Yes____
> 
> }
> 
> 
> Hamid
> 
> Iran
> 
> tarbiat modares university
> 
> 
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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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