[DFTB-Plus-User] geo_end.xyz problems
=?x-gbk?Q?B=A8=A2lint_Aradi?=
balint.aradi at bccms.uni-bremen.de
Fri Jun 24 10:02:13 CEST 2011
Dear ZHA Xianhu,
> I conducted molecular dynamical calculation and obtained the geo_end.xyz file. The part of the file is as follows:
>
> Si 11.02957639 7.55376556 0.21701215 3.95615534 -1.33322505 1.09773349 1.03080439
> Si 11.02957231 7.55375981 11.07900046 3.95615048 -3.10534209 -0.06785328 3.52098531
> Si 11.02958206 7.55376461 5.64797864 3.95615270 1.95006581 3.17410503 -4.47129855
> Si 12.39067264 6.15528683 1.55630258 3.83627825 0.50255769 -2.53059684 -0.38564024
> Si 12.39070245 6.15525768 12.41821722 3.83627977 -2.21830361 -1.94310818 1.81608128
>
>
charge (nr. of electrons) and velocity x,y,z components in AA/ps.
Best regards,
B¨¢lint
--
Dr. B¨¢lint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/
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