[DFTB-Plus-User] Atomic Forces at every step and Potential Energy

[Oreoluwa Adesina]

Hello,

Thank you for the modification to the dftb+ code.
I will follow up with you about how it is working as soon as possible.

―
Oreoluwa Adesina.
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Tuesday, February 8, 2022 7:09:30 AM
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Atomic Forces at every step and Potential Energy

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Dear Oreoluwa,

currently there is no option to print the forces during an MD, so you
would have to re-run single point simulations for those images of the
MD, for which the forces are interesting.

On the other hand, it is really trivial to implement the feature you ask
for. I've created a branch (mdForces) in my personal DFTB+ fork:

https://github.com/aradi/dftbplus/tree/mdForces

which contains a version of DFTB+, where the forces are written in
md.out at every step. Feel free to check it out, to compile the code and
to test it. Let me know how it runs, we may add that as an official
feature later, if it turns out to be useful.

Best regards,

Bálint



On 02.02.22 18:56, Oreoluwa Adesina wrote:
> Hello,
>
> I am trying to calculate the forces per atom per iteration and potential
> energy per atom per iteration during a molecular dynamics calculation in
> dftb+.
>
> I have tried modifying the writing options, having set CalculateForces
> to Yes under the Analysis block, but have not been able to export the
> atom-resolved forces/energies at every step, or save the detailed.out at
> every step.
>
> Is there a way to get the forces per atom per iteration and potential
> energy per atom per iteration for an MD calculation? I am currently
> using the VelocityVerlet driver.
>
> Thank you.
>
> ―
>
> Kind regards,
>
> Oreoluwa Adesina.
>
> Graduate Student (https://de-sousa-oliveira.xyz/groupmembers/
> <https://de-sousa-oliveira.xyz/groupmembers/>)
>
>
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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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