[DFTB-Plus-User] geo_end.xyz problems

[xhzha at mail.ustc.edu.cn]

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/
> 
>