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/>
feff8_user_generated_file_1.inp
Description: Binary data
feff8_user_generated_file_2.inp
Description: Binary data
feff6_auto_generated_file.inp
Description: Binary data
feff8_auto_generated_file.inp
Description: Binary data
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
