[DFTB-Plus-User] Anyone succeeded in xTB+MD?

[Bálint Aradi]

Dear Haitao,

there was a bug in the last official version, which caused problems in
the MD with xTB (we had a stupid mistake on mass unit conversion). This
had been fixed by now. The fixed version is available from the git
repository:

https://github.com/dftbplus/dftbplus

  Best regards,

  Bálint


On 3/21/22 2:58 AM, 大浪淘沙 wrote:
> Dear All,
> 
>        I run a MD job with the GFN1-xTB hamiltonian but the self
> consistent calculation should failed after only 1 or 2 MD steps. I tried
> to change the SCF parameters and ForceEvaluation, but nothing could
> help. Did anyone have a successful template for run a MD calculation
> with the xTB? Thanks a lot.
> 
> 
> Sincerely yours,
> Haitao
> 
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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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