Hi, You have the same "ipot" for S (=1) and Ag (=1). Change Ag to 2 in POTENTIALS and ATOMS and it should work perfectly. Anna On Mon, 16 Oct 2006, SCOTT, Abby wrote:
Hi guys,
I'm warning you now, I am only a mere undergrad student who has been using the Ifeffit programs for a few weeks now, so my problem may have already been addressed, but here goes;
I entered the following data for crystalline Ag2S into the feff.inp section in Artemis 0.8.003 using Windows XP:
TITLE Crystal Ag2S T=25C
HOLE 1 1
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1
PRINT 1 0 0 0
RMAX 7
NLEG 2
POTENTIALS
* ipot Z element
0 47 Ag absorbing atom
1 16 S scattering sulphurs
1 47 Ag scattering silvers
ATOMS
* x y z ipot
0 0 0 0 Ag absorber
1.767 1.767 0 1 S scatterer shell 1
1.767 0 1.767 1 S scatterer
0 1.767 1.767 1 S scatterer
-1.838 1.838 0 1 S scatterer shell 2
-1.838 -1.838 0 1 S scatterer
2.078 -2.078 0 1 Ag scatterer shell 3
0 -2.078 -2.078 1 Ag scatterer
2.093 0 -2.093 1 S scatterer shell 4
-2.093 0 -2.093 1 S scatterer
1 2.0449 2.0449 1 Ag scatterer shell 5
2.0449 1 2.0449 1 Ag scatterer
2.0449 2.0449 1 1 Ag scatterer
-1 2.0449 2.0449 1 Ag scatterer
2.0449 -1 2.0449 1 Ag scatterer
2.0449 2.0449 -1 1 Ag scatterer
-1 -2.0449 2.0449 1 Ag scatterer
0 0 3.23 1 Ag scatterer shell 6
0 3.23 0 1 Ag scatterer
3.23 0 0 1 Ag scatterer
0 0 -3.23 1 Ag scatterer
When I clicked 'Run Feff' it came back with this message in the 'Messages' tab in the window labelled 'Artemis palettes';
Feff 6L.02
Crystal Ag2S T=25C
Calculating potentials and phases...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
muffin tin radii and interstitial parameters
Also, the following text was in the 'Echo' tab, also in the window labelled 'Artemis palettes';
Preparing to run FEFF ...
Performing autosave ...
Saving feff.inp file
Performing autosave ... done!
Running feff (this could take a few minutes, please be patient) ...
Running feff ... done!
There are no feffNNNN.dat files! Something has gone wrong with your Feff calculation!
What is the meaning of this error and is it fixable by a novice undergraduate? I apologise if this is extremely basic, or if I've been a little excessive with the detail in this message. Hope you can help,
Thanks, Abby Scott