[Ifeffit] question concerning the limitations of the webatoms program

I. D. indemchenko2 at gmail.com
Mon Apr 29 11:24:17 CDT 2024


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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