[DFTB-Plus-User] geo_end.xyz problems
xhzha at mail.ustc.edu.cn
xhzha at mail.ustc.edu.cn
Fri Jun 24 15:17:51 CEST 2011
Thank you very much!
> -----Original E-mail-----
> From: "Bálint Aradi" <balint.aradi at bccms.uni-bremen.de>
> Sent Time: 2011-6-24 16:02:13
> To: "User list for DFTB+ related questions" <dftb-plus-user at dftb-plus.info>
> Cc:
> Subject: Re: [DFTB-Plus-User] geo_end.xyz problems
>
> 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,
>
> Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
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