[Ifeffit] question concerning the limitations of the webatoms program
Robert Gordon
moyie.institute at gmail.com
Mon Apr 29 11:46:04 CDT 2024
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
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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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* 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
0.00000 0.00000 0.00000 0 Ga1 0.00000
-1.07254 -1.07254 -1.07254 2 O1.1 1.85769
1.07270 -1.07254 1.07270 2 O1.2 1.85788
-1.07254 1.07270 1.07270 2 O1.2 1.85788
1.07270 1.07270 -1.07254 2 O1.2 1.85788
1.02970 -1.02970 3.08910 1 Ga1.1 3.41513
1.02970 -3.08910 1.02970 1 Ga1.1 3.41513
-1.02970 3.08910 1.02970 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
3.08910 1.02970 -1.02970 1 Ga1.1 3.41513
-1.02970 -3.08910 -1.02970 1 Ga1.1 3.41513
-1.02970 1.02970 3.08910 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
0.98686 -0.98670 -3.13194 2 O1.3 3.42878
0.98686 -3.13194 -0.98670 2 O1.3 3.42878
-0.98670 -3.13194 0.98686 2 O1.3 3.42878
-0.98670 0.98686 -3.13194 2 O1.3 3.42878
-3.13194 -0.98670 0.98686 2 O1.3 3.42878
-3.13194 0.98686 -0.98670 2 O1.3 3.42878
3.13210 -0.98670 -0.98670 2 O1.4 3.42888
-0.98670 -0.98670 3.13210 2 O1.4 3.42888
-0.98670 3.13210 -0.98670 2 O1.4 3.42888
3.13210 0.98686 0.98686 2 O1.4 3.42897
0.98686 3.13210 0.98686 2 O1.4 3.42897
0.98686 0.98686 3.13210 2 O1.4 3.42897
2.05940 2.05940 2.05940 1 Ga1.2 3.56699
2.05940 -2.05940 -2.05940 1 Ga1.2 3.56699
-2.05940 -2.05940 2.05940 1 Ga1.2 3.56699
-2.05940 2.05940 -2.05940 1 Ga1.2 3.56699
-1.07254 -3.04610 -3.04610 2 O1.5 4.43934
-3.04610 -3.04610 -1.07254 2 O1.5 4.43934
-3.04610 -1.07254 -3.04610 2 O1.5 4.43934
-3.04610 1.07270 3.04626 2 O1.6 4.43950
3.04626 1.07270 -3.04610 2 O1.6 4.43950
1.07270 3.04626 -3.04610 2 O1.6 4.43950
-3.04610 3.04626 1.07270 2 O1.6 4.43950
3.04626 -3.04610 1.07270 2 O1.6 4.43950
1.07270 -3.04610 3.04626 2 O1.6 4.43950
3.04626 -1.07254 3.04626 2 O1.6 4.43957
3.04626 3.04626 -1.07254 2 O1.6 4.43957
-1.07254 3.04626 3.04626 2 O1.6 4.43957
-5.10550 -0.98670 -0.98670 2 O1.7 5.29276
-0.98670 -5.10550 -0.98670 2 O1.7 5.29276
-0.98670 -0.98670 -5.10550 2 O1.7 5.29276
0.98686 -5.10550 0.98686 2 O1.7 5.29282
-5.10550 0.98686 0.98686 2 O1.7 5.29282
0.98686 0.98686 -5.10550 2 O1.7 5.29282
0.98686 -0.98670 5.10566 2 O1.8 5.29295
5.10566 -0.98670 0.98686 2 O1.8 5.29295
-0.98670 0.98686 5.10566 2 O1.8 5.29295
0.98686 5.10566 -0.98670 2 O1.8 5.29295
5.10566 0.98686 -0.98670 2 O1.8 5.29295
-0.98670 5.10566 0.98686 2 O1.8 5.29295
-1.02970 1.02970 -5.14850 1 Ga1.3 5.35048
-5.14850 -1.02970 1.02970 1 Ga1.3 5.35048
3.08910 3.08910 -3.08910 1 Ga1.3 5.35048
-1.02970 -5.14850 1.02970 1 Ga1.3 5.35048
5.14850 -1.02970 -1.02970 1 Ga1.3 5.35048
1.02970 -1.02970 -5.14850 1 Ga1.3 5.35048
-5.14850 1.02970 -1.02970 1 Ga1.3 5.35048
1.02970 -5.14850 -1.02970 1 Ga1.3 5.35048
-1.02970 -1.02970 5.14850 1 Ga1.3 5.35048
-3.08910 3.08910 3.08910 1 Ga1.3 5.35048
-1.02970 5.14850 -1.02970 1 Ga1.3 5.35048
1.02970 1.02970 5.14850 1 Ga1.3 5.35048
5.14850 1.02970 1.02970 1 Ga1.3 5.35048
1.02970 5.14850 1.02970 1 Ga1.3 5.35048
-3.08910 -3.08910 -3.08910 1 Ga1.3 5.35048
3.08910 -3.08910 3.08910 1 Ga1.3 5.35048
3.13210 -3.13194 -3.13194 2 O1.9 5.42477
-3.13194 3.13210 -3.13194 2 O1.9 5.42477
-3.13194 -3.13194 3.13210 2 O1.9 5.42477
3.13210 3.13210 3.13210 2 O1.10 5.42496
-4.11880 0.00000 4.11880 1 Ga1.4 5.82486
0.00000 4.11880 4.11880 1 Ga1.4 5.82486
4.11880 0.00000 4.11880 1 Ga1.4 5.82486
4.11880 0.00000 -4.11880 1 Ga1.4 5.82486
4.11880 4.11880 0.00000 1 Ga1.4 5.82486
-4.11880 -4.11880 0.00000 1 Ga1.4 5.82486
-4.11880 4.11880 0.00000 1 Ga1.4 5.82486
0.00000 -4.11880 -4.11880 1 Ga1.4 5.82486
0.00000 4.11880 -4.11880 1 Ga1.4 5.82486
4.11880 -4.11880 0.00000 1 Ga1.4 5.82486
0.00000 -4.11880 4.11880 1 Ga1.4 5.82486
-3.04610 -5.19134 1.07270 2 O1.11 6.11387
1.07270 -5.19134 -3.04610 2 O1.11 6.11387
-3.04610 1.07270 -5.19134 2 O1.11 6.11387
-5.19134 1.07270 -3.04610 2 O1.11 6.11387
1.07270 -3.04610 -5.19134 2 O1.11 6.11387
-5.19134 -3.04610 1.07270 2 O1.11 6.11387
3.04626 -1.07254 -5.19134 2 O1.11 6.11392
-5.19134 -1.07254 3.04626 2 O1.11 6.11392
-5.19134 3.04626 -1.07254 2 O1.11 6.11392
-1.07254 -5.19134 3.04626 2 O1.11 6.11392
-1.07254 3.04626 -5.19134 2 O1.11 6.11392
3.04626 -5.19134 -1.07254 2 O1.11 6.11392
-3.04610 -1.07254 5.19150 2 O1.11 6.11398
-3.04610 5.19150 -1.07254 2 O1.11 6.11398
5.19150 -1.07254 -3.04610 2 O1.11 6.11398
5.19150 -3.04610 -1.07254 2 O1.11 6.11398
-1.07254 -3.04610 5.19150 2 O1.11 6.11398
-1.07254 5.19150 -3.04610 2 O1.11 6.11398
1.07270 3.04626 5.19150 2 O1.12 6.11409
3.04626 1.07270 5.19150 2 O1.12 6.11409
1.07270 5.19150 3.04626 2 O1.12 6.11409
5.19150 1.07270 3.04626 2 O1.12 6.11409
3.04626 5.19150 1.07270 2 O1.12 6.11409
5.19150 3.04626 1.07270 2 O1.12 6.11409
-5.14850 3.08910 -3.08910 1 Ga1.5 6.75220
5.14850 3.08910 3.08910 1 Ga1.5 6.75220
3.08910 -5.14850 -3.08910 1 Ga1.5 6.75220
-3.08910 -5.14850 3.08910 1 Ga1.5 6.75220
-5.14850 -3.08910 3.08910 1 Ga1.5 6.75220
3.08910 5.14850 3.08910 1 Ga1.5 6.75220
-3.08910 5.14850 -3.08910 1 Ga1.5 6.75220
5.14850 -3.08910 -3.08910 1 Ga1.5 6.75220
-3.08910 3.08910 -5.14850 1 Ga1.5 6.75220
-3.08910 -3.08910 5.14850 1 Ga1.5 6.75220
-3.13194 -5.10550 -3.13194 2 O1.13 6.75901
-3.13194 -3.13194 -5.10550 2 O1.13 6.75901
-5.10550 -3.13194 -3.13194 2 O1.13 6.75901
3.13210 -5.10550 3.13210 2 O1.14 6.75916
3.13210 3.13210 -5.10550 2 O1.14 6.75916
-5.10550 3.13210 3.13210 2 O1.14 6.75916
3.13210 5.10566 -3.13194 2 O1.14 6.75921
-3.13194 3.13210 5.10566 2 O1.14 6.75921
5.10566 -3.13194 3.13210 2 O1.14 6.75921
-3.13194 5.10566 3.13210 2 O1.14 6.75921
5.10566 3.13210 -3.13194 2 O1.14 6.75921
3.13210 -3.13194 5.10566 2 O1.14 6.75921
-2.05940 -6.17820 -2.05940 1 Ga1.6 6.83026
2.05940 -2.05940 6.17820 1 Ga1.6 6.83026
-2.05940 -2.05940 -6.17820 1 Ga1.6 6.83026
6.17820 -2.05940 2.05940 1 Ga1.6 6.83026
2.05940 6.17820 -2.05940 1 Ga1.6 6.83026
-2.05940 2.05940 6.17820 1 Ga1.6 6.83026
2.05940 -6.17820 2.05940 1 Ga1.6 6.83026
-6.17820 2.05940 2.05940 1 Ga1.6 6.83026
-2.05940 6.17820 2.05940 1 Ga1.6 6.83026
-7.16490 -1.07254 1.07270 2 O1.15 7.32372
-1.07254 -7.16490 1.07270 2 O1.15 7.32372
-7.16490 1.07270 -1.07254 2 O1.15 7.32372
1.07270 -7.16490 -1.07254 2 O1.15 7.32372
1.07270 -1.07254 -7.16490 2 O1.15 7.32372
-1.07254 1.07270 -7.16490 2 O1.15 7.32372
-1.07254 -1.07254 7.16506 2 O1.16 7.32385
7.16506 -1.07254 -1.07254 2 O1.16 7.32385
-1.07254 7.16506 -1.07254 2 O1.16 7.32385
7.16506 1.07270 1.07270 2 O1.16 7.32390
1.07270 7.16506 1.07270 2 O1.16 7.32390
1.07270 1.07270 7.16506 2 O1.16 7.32390
-1.07254 -5.19134 -5.19134 2 O1.17 7.41959
-5.19134 -5.19134 -1.07254 2 O1.17 7.41959
-5.19134 -1.07254 -5.19134 2 O1.17 7.41959
5.19150 1.07270 -5.19134 2 O1.18 7.41973
1.07270 5.19150 -5.19134 2 O1.18 7.41973
-5.19134 1.07270 5.19150 2 O1.18 7.41973
5.19150 -5.19134 1.07270 2 O1.18 7.41973
1.07270 -5.19134 5.19150 2 O1.18 7.41973
-5.19134 5.19150 1.07270 2 O1.18 7.41973
-1.07254 5.19150 5.19150 2 O1.18 7.41982
5.19150 5.19150 -1.07254 2 O1.18 7.41982
5.19150 -1.07254 5.19150 2 O1.18 7.41982
6.17820 2.05940 -4.05949 1 Ga1.7 7.67403
4.05949 2.05940 -6.17820 1 Ga1.7 7.67403
-6.17820 -2.05940 -4.05949 1 Ga1.7 7.67403
2.05940 -4.17811 -6.17820 1 Ga1.8 7.73743
4.17811 -2.05940 -6.17820 1 Ga1.8 7.73743
-5.10550 3.13210 -5.10550 2 O1.19 7.87034
-5.10550 -5.10550 3.13210 2 O1.19 7.87034
3.13210 -5.10550 -5.10550 2 O1.19 7.87034
-5.10550 -3.13194 5.10566 2 O1.19 7.87038
-3.13194 5.10566 -5.10550 2 O1.19 7.87038
5.10566 -3.13194 -5.10550 2 O1.19 7.87038
-3.13194 -5.10550 5.10566 2 O1.19 7.87038
5.10566 -5.10550 -3.13194 2 O1.19 7.87038
-5.10550 5.10566 -3.13194 2 O1.19 7.87038
5.10566 5.10566 3.13210 2 O1.20 7.87056
3.13210 5.10566 5.10566 2 O1.20 7.87056
5.10566 3.13210 5.10566 2 O1.20 7.87056
-5.14850 -5.14850 -3.08910 1 Ga1.9 7.90928
-1.02970 -7.20790 3.08910 1 Ga1.9 7.90928
-1.02970 7.20790 -3.08910 1 Ga1.9 7.90928
-5.14850 5.14850 3.08910 1 Ga1.9 7.90928
3.08910 -5.14850 5.14850 1 Ga1.9 7.90928
-3.08910 -1.02970 7.20790 1 Ga4.1 7.90928
3.08910 7.20790 1.02970 1 Ga1.9 7.90928
7.20790 3.08910 1.02970 1 Ga1.9 7.90928
-7.20790 1.02970 -3.08910 1 Ga1.9 7.90928
-1.02970 -3.08910 7.20790 1 Ga1.9 7.90928
1.02970 -7.20790 -3.08910 1 Ga1.9 7.90928
-3.08910 -5.14850 -5.14850 1 Ga1.9 7.90928
7.20790 -3.08910 -1.02970 1 Ga1.9 7.90928
-7.20790 3.08910 -1.02970 1 Ga1.9 7.90928
-5.14850 3.08910 5.14850 1 Ga1.9 7.90928
-1.02970 3.08910 -7.20790 1 Ga1.9 7.90928
-3.08910 7.20790 -1.02970 1 Ga1.9 7.90928
3.08910 1.02970 7.20790 1 Ga1.9 7.90928
1.02970 7.20790 3.08910 1 Ga1.9 7.90928
1.02970 3.08910 7.20790 1 Ga1.9 7.90928
7.20790 1.02970 3.08910 1 Ga1.9 7.90928
3.08910 -7.20790 -1.02970 1 Ga1.9 7.90928
5.14850 5.14850 -3.08910 1 Ga1.9 7.90928
-3.08910 1.02970 -7.20790 1 Ga1.9 7.90928
-3.08910 -7.20790 1.02970 1 Ga1.9 7.90928
5.14850 -3.08910 5.14850 1 Ga1.9 7.90928
-3.08910 5.14850 5.14850 1 Ga1.9 7.90928
-7.20790 -3.08910 1.02970 1 Ga1.9 7.90928
-7.25074 -0.98670 -3.13194 2 O1.21 7.95963
-0.98670 -7.25074 -3.13194 2 O1.21 7.95963
-3.13194 -7.25074 -0.98670 2 O1.21 7.95963
-0.98670 -3.13194 -7.25074 2 O1.21 7.95963
-7.25074 -3.13194 -0.98670 2 O1.21 7.95963
-3.13194 -0.98670 -7.25074 2 O1.21 7.95963
3.13210 0.98686 -7.25074 2 O1.21 7.95972
-7.25074 0.98686 3.13210 2 O1.21 7.95972
-7.25074 3.13210 0.98686 2 O1.21 7.95972
3.13210 -7.25074 0.98686 2 O1.21 7.95972
0.98686 -7.25074 3.13210 2 O1.21 7.95972
0.98686 3.13210 -7.25074 2 O1.21 7.95972
7.25090 -3.13194 0.98686 2 O1.21 7.95980
0.98686 7.25090 -3.13194 2 O1.21 7.95980
-3.13194 0.98686 7.25090 2 O1.21 7.95980
0.98686 -3.13194 7.25090 2 O1.21 7.95980
-3.13194 7.25090 0.98686 2 O1.21 7.95980
7.25090 0.98686 -3.13194 2 O1.21 7.95980
3.13210 -0.98670 7.25090 2 O1.21 7.95985
-0.98670 7.25090 3.13210 2 O1.21 7.95985
3.13210 7.25090 -0.98670 2 O1.21 7.95985
-0.98670 3.13210 7.25090 2 O1.21 7.95985
7.25090 3.13210 -0.98670 2 O1.21 7.95985
7.25090 -0.98670 3.13210 2 O1.21 7.95985
END
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