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

[Franco Bonafé]

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>) 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
> ---------------------------------------------
>
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-- 
Dr. Franco P. Bonafé
*http://francobonafe.weebly.com <http://francobonafe.weebly.com>*
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