[Ifeffit] Possible bug in atoms files generation by Artemis

Devender devend at rpi.edu
Tue Mar 26 14:26:11 CDT 2013


Hi,

I ran updater for Demeter 0.9.15. I was using Artemis to calculate paths
for Bi L3 in Bi2Te3. I saw now the option of using both (FEFF 6 and FEFF 8
style) for atoms. Previously, I was using only available option of FEFF6
style. When I tried to run atoms selecting FEFF 8, it generated atoms files
but when I tried to run FEFF calculations it produced following errors.

Error#1
" Unknown keyword: "EDGE" at line:
    EDGE      L3"


Error#2
  "Unknown keyword: "exchange" at line:
    exchange"

I worked around first error by replacing

 "EDGE      L3
 S02       1.0 "- which was generated by atoms when FEFF8 style is selected.

with
"HOLE      4   1.0" and deleting Exchange keyword from feff file. After
making these edits in feff files, I was able to run FEFF without showing
any errors. I have attached all the files with appropriate name.

-- 
Devender
Graduate Student, Materials Science and Engineering
Rensselaer Polytechnic Institute, Troy, NY
Website <https://sites.google.com/site/devendermaun/>
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