[DFTB-Plus-User] about geom.out.xyz

[Bálint Aradi]

Dear Duo

> How are you? I used dftb+ to run MD simulation (Drive = VelocityVerlet) and
> then I got
> many data, which are shown as following, in the output file geom.out.xyz:
> 
> Velocity in A/ps
>     C      2.67714834      0.01257690      2.53991590      4.10862386
> -0.27433013      5.11820079      1.62126811
>     C      0.63280476      0.35367147      2.21637686      4.25521589
> 0.18350985     -2.79492014      3.11479119
>     C      2.66012833      2.31916001      2.52708863      3.94054026
> 7.34478753      4.17163690     -5.99780702
> There are 7 columns of numbers in this file. I want to know what their
> respective physical meanings are.
> No explainations can be found in the manual. Thank you very much for your
> help. I will appreciate
> any answer you offer!

  position_x position_y position_z charge velocity_x velocity_y velocity_z

 Position is given in Anstrom, velocity in Angstrom/picosecond.


 Best regards

  Bálint

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


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