[DFTB-Plus-User] Correction to dispUFF.f90

[Sharma SRK Chaitanya Yamijala]

Thank you, Bálint.


Thanks,
Sharma.

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SRK *Chaitanya* Sharma, Yamijala.
https://scholar.google.com/citations?hl=en&user=IglNkREAAAAJ



On Fri, May 22, 2020 at 7:14 AM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Sharma,
>
> > Specifically, since the changes are only in the subroutine named
> > UpdateLatVecs, I want to know whether the optimization will be affected
> > even when the cell parameters are fixed or not?
>
> Yes, optimization of periodic structures was definitely effected by the
> bug, as the 1/r^6 part of the disperion was summed up incorrectly.
>
> 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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