Re: [Ifeffit] question concerning the limitations of the webatoms program

2024-04-30 Thread I. D. 
Dear Robert,

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

Best regards,
Iraida.

pon., 29 kwi 2024 o 18:46 Robert Gordon 
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
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> 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.
>
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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@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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Re: [Ifeffit] question concerning the limitations of the webatoms program

2024-04-29 Thread Robert Gordon 

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

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This Message Is From an External Sender
This message came from outside your organization.
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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@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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 * This feff6 file was generated by Demeter 0.9.26
 * Demeter written by and copyright (c) Bruce Ravel, 2006-2018

 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
 *  total mu*x=1:  10.301 microns,  unit edge step:  12.132 microns
 *  specific gravity:  5.922
 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
 *  normalization correction:0.00045 ang^2
 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
 

 HOLE  1   1.0   * FYI: (Ga K edge @ 10367 eV, 2nd number is S0^2)
 * mphase,mpath,mfeff,mchi
 CONTROL   1  1 1 1
 PRINT 1  0 0 0

 RMAX  5.0
  * POLARIZATION  0.0   0.0   0.0

 POTENTIALS
  * ipot   Z  tag
 0 31 Ga
 1 31 Ga
 2 8  O 


 ATOMS  * this list contains 234 atoms
 *   x  y  z ipot tag   distance
0.00.00.0  0  Ga1   0.0
   -1.07254   -1.07254   -1.07254  2  O1.1  1.85769
1.07270   -1.072541.07270  2  O1.2  1.85788
   -1.072541.072701.07270  2  O1.2  1.85788
1.072701.07270   -1.07254  2  O1.2  1.85788
1.02970   -1.029703.08910  1  Ga1.1 3.41513
1.02970   -3.089101.02970  1  Ga1.1 3.41513
   -1.029703.089101.02970  1  Ga1.1 3.41513
   -3.08910   -1.02970   -1.02970  1  Ga1.1 3.41513
   -1.02970   -1.02970   -3.08910  1  Ga1.1 3.41513
3.089101.02970   -1.02970  1  Ga1.1 3.41513
   -1.02970   -3.08910   -1.02970  1  Ga1.1 3.41513
   -1.029701.029703.08910  1  Ga1.1 3.41513
   -3.089101.029701.02970  1  Ga1.1 3.41513
1.029701.02970   -3.08910  1  Ga1.1 3.41513
0.98686   -0.98670   -3.13194  2  O1.3  3.42878
0.98686   -3.13194   -0.98670  2  O1.3  3.42878
   -0.98670   -3.131940.98686  2  O1.3  3.42878
   -0.986700.98686   -3.13194  2  O1.3  3.42878
   -3.13194   -0.986700.98686  2  O1.3  3.42878
   -3.131940.98686   -0.98670  2  O1.3  3.42878
3.13210   -0.98670   -0.98670  2  O1.4  3.42888
   -0.98670   -0.986703.13210  2  O1.4  3.42888
   -0.986703.13210   -0.98670  2  O1.4  3.42888
3.132100.986860.98686  2  O1.4  3.42897
0.986863.132100.98686  2  O1.4  3.42897
0.986860.986863.13210  2  O1.4  3.42897
2.059402.059402.05940  1  Ga1.2 3.56699
2.05940   -2.05940   -2.05940  1  Ga1.2 3.56699
   -2.05940   -2.059402.05940  1  Ga1.2 3.56699
   -2.059402.05940   -2.05940  1  Ga1.2 3.56699
   -1.07254   -3.04610   -3.04610  2  O1.