[Ifeffit] [EXTERN] question concerning the limitations of the webatoms program

[I. D.]

Dear Esmael,

I solved the problem as Robert advised. Thank you so much for your help!

Best regards,
Iraida.

pon., 29 kwi 2024 o 19:12 Esmael Balaghi <esmael.balaghi at fit.uni-freiburg.de>
napisał(a):

> Hi Iraida, Check the FEFF inp files generated from ga2o3 (P1) structure by
> feff6 (cluster size 5A) and feff8 (cluster size 8A). Best Esmael On
> 4/29/2024 6: 24 PM, I. D. wrote: Dear All, We are studying the gallium
> oxide polymorph (gamma phase).
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> Hi Iraida,
>
> Check the FEFF inp files generated from ga2o3 (P1) structure by feff6
> (cluster size 5A) and feff8 (cluster size 8A).
>
> Best
> Esmael
> On 4/29/2024 6:24 PM, I. D. wrote:
>
> Dear All, We are studying the gallium oxide polymorph (gamma phase). The
> *. cif file used is in the appendix. After testing this file with the
> webatoms program, I believe that there is a limitation of the number of
> atoms in the list between
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> Dear All,
>
> We are studying the gallium oxide polymorph (gamma phase). The *.cif file
> used is in the appendix. After testing this file with the webatoms program,
> I believe that there is a limitation of the number of atoms in the list
> between between 256 and 299. As can be seen in the *.cif file considered
> structure contains 426 atoms. If we try to use the webatoms program to
> generate the feff.inp file, error like that appears:
> "Internal Server Error
> The server encountered an internal error or misconfiguration and was
> unable to complete your request. Please contact the server administrator at
> root at localhost to inform them of the time this error occurred, and the
> actions you performed just before this error. More information about this
> error may be available in the server error log."
>
> Also there is no possibility to change the cluster size and select the
> desired absorption atom for generating feff.inp file.
>
> Can anyone help and explain how to solve the existing problem?
>
> Best regards,
> Iraida.
>
>
>
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