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

ZjQcmQRYFpfptBannerStart

This Message Is From an External Sender

This message came from outside your organization.

 

ZjQcmQRYFpfptBannerEnd

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@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.

_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit