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

Duo SONG fzdsong at gmail.com
Sun Mar 7 15:26:19 CET 2010


Dear all dftb-plus users,

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!

Best wishes,
Duo

-- 
------------------------------------------------------------------------------------------------------------------------
SONG Duo
Undergraduate Student

Department of Materials Science and Engineering
University of Science and Technology of China
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