[DFTB-Plus-User] Energy not conserved using Ehrenfest dynamics

[Wanzhen]

Dear Franco,

        Thanks very much for your kindly reply. I set all atoms to move by command “MovedAtoms = 1:-1”, and the time-dependent energy series are nearly identical to that one with graphene fixed. The total energy still shows increase of 21.78eV.

Best,
wanzhen
---------------------------------------------
Wanzhen He, Ph.D. Candidate
Department of Engineering Mechanics
Tsinghua University
Beijing, China
---------------------------------------------

> On Nov 4, 2021, at 18:42, Franco Bonafé <francobonafe at gmail.com> wrote:
> 
> Dear Wanzhen,
> 
> Thanks for reporting this, I will look into it. By the way, is the total energy conserved if you set all atoms to move, instead of only the H atom? That information would help me narrow down the source of this issue.
> 
> Cheers,
> Franco
> 
> El jue, 4 nov 2021 a las 4:06, Wanzhen (<hewanzhen13 at 163.com <mailto:hewanzhen13 at 163.com>>) escribió:
> Dear all,
> 
>         I’ve performed calculations that H atoms irradiate graphene using Ehrenfest dynamics in DFTB+. However, some calculations show errors of non-conserved total energy. And according to the output energyvst.dat (plotted in totalE.png), total energy increases ~0.8H (21.78 eV), which is unacceptable.
> 
>        The input and output files are supplied in the attachment.
> 
>        Thanks a lot for your reading and I’m looking forward to any responses.
> 
> Best,
> Wanzhen
> ---------------------------------------------
> Wanzhen He, Ph.D. Candidate
> Department of Engineering Mechanics
> Tsinghua University
> Beijing, China
> ---------------------------------------------
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user <https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user>
> 
> 
> -- 
> Dr. Franco P. Bonafé
> http://francobonafe.weebly.com <http://francobonafe.weebly.com/>
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20211105/faa95bff/attachment.htm>