[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
--
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SONG Duo
Undergraduate Student
Department of Materials Science and Engineering
University of Science and Technology of China
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