problem in runing SCRF calculation

zhuhong zhu zhuho... at gmail.com
Tue Nov 29 14:26:45 CET 2011


When I use the XYZ parameter but not ATOM_LIST in CENTER section, It's
works well. best wishes for other who meet the same problem.

On Nov 27, 11:21 pm, 朱红 <zhuho... at gmail.com> wrote:
> dear all:
> When I want to do a SCRF computation, a strange INPUT error troubled me.
> The program warn we to add a paramater named WEIGHT_TYPE for CENTER
> section of the SCRF part, but in fact no paramater called WEIGHT_TYPE
> can be found in the SCRF part of the input manual, and when I add the
> WEIGHT_TYPE keyword to the input file, the program give a input_parsing
> error. So, it's a bug for cp2k?
>
> In addition, I found this probram has been posed by xujroman one year
> ago, but no reply.
>
> --
>   Zhu Hong
>   Department of Polymer Science and Engineering
>   University of Science and Technology of China
>   Hefei, Anhui 230026, P.R.China



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