[Ifeffit] question concerning the limitations of the webatoms program

[I. D.]

Dear Robert,

thanks so much for the advice :). It works :)!

Best regards,
Iraida.

pon., 29 kwi 2024 o 18:46 Robert Gordon <moyie.institute at gmail.com>
napisał(a):

> Hi, It imported and ran in the stand alone version to produce the feff.
> inp attached. Maybe you can proceed with that. Cluster size and core
> absorber can be specified. -R. On 2024-04-29 9: 24 a. m. , I. D. wrote:
> Dear All, We are studying the gallium
> ZjQcmQRYFpfptBannerStart
> This Message Is From an External Sender
> This message came from outside your organization.
>
> ZjQcmQRYFpfptBannerEnd
> Hi,
>
> It imported and ran in the stand alone version to produce the feff.inp
> attached. Maybe you can proceed with that.
> Cluster size and core absorber can be specified.
>
>
> -R.
>
> On 2024-04-29 9:24 a.m., 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
> 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 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.
>
>
>
> _______________________________________________
> Ifeffit mailing listIfeffit at millenia.cars.aps.anl.govhttp://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit <https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!G_uCfscf7eWS!YvvZnKWreyMxwwznNnG18yQwCxEthI1c1qiMHMxwdN4gZu3LAwGhDNeXaPg_HJ7sv9wSCvc9WsPf7-xT2DeUKFRi0JKfLcOdXAiOXPs$>
> Unsubscribe: https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/options/ifeffit__;!!G_uCfscf7eWS!eymQ-HsFi28YEwavEZLsEVh9GLXYq1mfQuFRkAVBDiioCo4yn1XJ-CblnQf69pJMEdI-g1aNX7te7S32CdifbIeKC6qB3B39vJc$  <https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/options/ifeffit__;!!G_uCfscf7eWS!YvvZnKWreyMxwwznNnG18yQwCxEthI1c1qiMHMxwdN4gZu3LAwGhDNeXaPg_HJ7sv9wSCvc9WsPf7-xT2DeUKFRi0JKfLcOdpdd2Zgs$>
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!G_uCfscf7eWS!eymQ-HsFi28YEwavEZLsEVh9GLXYq1mfQuFRkAVBDiioCo4yn1XJ-CblnQf69pJMEdI-g1aNX7te7S32CdifbIeKC6qBybqJ00g$ 
> Unsubscribe: https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/options/ifeffit__;!!G_uCfscf7eWS!eymQ-HsFi28YEwavEZLsEVh9GLXYq1mfQuFRkAVBDiioCo4yn1XJ-CblnQf69pJMEdI-g1aNX7te7S32CdifbIeKC6qB3B39vJc$ 
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20240430/cd019407/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xkltBVPikswHfhWf.png
Type: image/png
Size: 48952 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20240430/cd019407/attachment-0001.png>