[DFTB-Plus-User] restarting MD

[Hao Sun]

Many thanks to Duo, Giovanni and Bálint.Your explanations are really helpful.

I have done the restart test, velocity should be specified as the format:

       Velocities [AA/ps] = { 

                     20.13660178     19.85912831      8.68486728 

                     23.57505476     11.91633493      9.44556906 

                    -43.71165655    -31.77546323    -18.13043634

         }

Hope helpful for other new users.

Cheers,
Hao


-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info [mailto:dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Bálint Aradi
Sent: Tuesday, May 25, 2010 7:27 PM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] restarting MD

Dear Giovanni,

> I am quite sure that columns 6-8 (the last three columns) are
> velocities in AA/ps. The units maybe only if input is
> in ps (time) and AA (coordinates). Column 5 looks the valence
> Mulliken charge (in e-).

 I can confirm the correctnes of this information. ;-)

  Best regards

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi