[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/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20130326/be5ef9ec/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: feff8_user_generated_file_1.inp
Type: application/octet-stream
Size: 7521 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20130326/be5ef9ec/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: feff8_user_generated_file_2.inp
Type: application/octet-stream
Size: 7509 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20130326/be5ef9ec/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: feff6_auto_generated_file.inp
Type: application/octet-stream
Size: 6360 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20130326/be5ef9ec/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: feff8_auto_generated_file.inp
Type: application/octet-stream
Size: 7531 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20130326/be5ef9ec/attachment-0003.obj>
More information about the Ifeffit
mailing list