[adf-list]对称性拟合问题

Erik van Lenthe. vanlenthe在scm.com
星期五于7月13日13:10:19 Cest 2018

Dear Arslan Ullah,

This seems like a bug in ADF.
However, I'm not able to reproduce it.
Possibly it is a combination of different input options that causes this 
bug.
Could you send the complete input to suuport at scm.com ?

Best regards,
Erik van Lenthe
SCM
> Hello everyone
> I am facing symeetry problem while optimization of a dye-cluster. I 
> don't need symmetry fit while optimization of the structure and I have 
> mentioned it clearly in the*input* as
>
> SYMMETRY NOSYM
>
> NOSYMFIT
> BASIS
> type TZ2P
> core None
> createoutput None
> END
>
> XC
> GGA PBE
> END
>
> But still it consider the symmetry fit, generates error file and 
> terminate the optimization. log file of the calculation has been attached,
> please suggest me a solution of this problem.
>
> <Jul12-2018> <08:27:25>   Total energy -3821.89640334 a.u.
> <Jul12-2018> <08:27:25>  >>>> TOTEN
> <Jul12-2018> <08:38:54>  >>>> POPAN
> <Jul12-2018> <08:38:55>  >>>> DEBYE
> <Jul12-2018> <08:39:05>  >>>> AMETS
> <Jul12-2018> <08:39:17>   Bond Energy -24.77391118 a.u.
> <Jul12-2018> <08:39:17>   Bond Energy -674.13242326 eV
> <Jul12-2018> <08:39:17>   Bond Energy -15545.87       kcal/mol
> <Jul12-2018> <08:39:17>  >>>> POPUL
> <Jul12-2018> <08:39:36>  >>>> EXCITATIONS
> <Jul12-2018> <08:39:36> *ERROR DETECTED: SPECIFY NOSYMFIT, [Symaexcit]*
> <Jul12-2018> <08:39:36>  END
> Job dye-3-excitations has finished
>
>
> -- 
> Kind Regards
>
> Arslan Ullah
> M Phill Researcher
> Material Simulation ,DFT
> University of Gujrat
>
>
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> //lists.tofoba.com/mailman/listinfo/adflist


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <//lists.tofoba.com/pipermail/adflist/attachments/20180713/7df79603/attachment-0001.html>


有关Adflist邮件列表的更多信息