[DFTB-Plus-User] Info: MD restart

[Bálint Aradi]

Dear Daniele,

currently, the restarting procedure works as follows:

* Set up a new calculation with the same parameters as the previous one.

* Use the last geometry of the previous run as initial geometry.

* Copy the velocities (last 3 coloumns) of the last geometry in the 
xyz-file of the last run and add them as initial velocities into the 
dftb_in.hsd file of the new run. (Make sure you set the unit of the 
velocities to [AA/ps]).

* If you had a temperature profile, you will have to adjust it to start 
from the right temperature in the new run.

Sorry, it is definitely more complicated as it should, I hope, we can 
come up with something more user friendly soon.

Best regards,

Bálint



On 02.03.22 11:09, daniele.veclani at isof.cnr.it wrote:
> Dear all,
> 
> I'm a newbie user of DFTB+,
> 
> I've performed molecular dynamics simulations, the dynamics stopped for 
> timewall, how can I restart the dynamics? Do you have any restart inputs 
> or procedure?
> 
> Waiting for your kind reply.
> 
> Best regards,
> Daniele Veclani.
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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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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