Hi Qui Nan,

There are several other parameters to the SCF card that may help.

Try the following,

* SCF rscf lscf niter ca nmix

SCF 8.0 0 30 0.05 0

ca is the convergence factor in the Broyden algorithm. A lower value of ca will stabilize the SCF, but cause slower convergence. nmix is the number of iterations using the mixing algorithm before starting the Broyden algorithm. I have found that this is usually where the bad counts problem occurs, which is why I set it to 0. If this still doesn't work, try other values for the ca and nmix parameters.

I have found that changing the ca and nmix parameters will usually (not always) fix the problem.

Please email the list again if you continue to have problems.

Cheers,

Josh Kas

Dear Mr. Bruce,
My name is QIU Nan, I am a student from Institute of High Energy
Physics, Chinese Academy of Science.
I encountered a preblem When I calculated O K edge of cerium oxide(CeO2)
using FEFF8. FEFF found bad counts: Occupation number in getorb is 4.000
, then FEFF repeated pteration again and again. The attached files are
feff.inp I used and log1.dat that FEFF generated. Would you so kind to help
me to finish this calculation?
Best Wishes!
QIU Nan
2010-03-24

-------------------------------------------------------
--
Bruce Ravel ----------------------------------- bravel@bnl.gov

National Institute of Standards and Technology
Synchrotron Measurements Group, Beamlines X23A2, X24A, U7A

Building 535A, Room M7
Brookhaven National Laboratory
Upton NY, 11973, USA

My homepage: http://xafs.org/BruceRavel
EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
-------------- next part --------------
A non-text attachment was scrubbed...
Name: feff.inp
Type: application/octet-stream
Size: 15283 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20100324/acf0ceaa/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: log1.dat
Type: application/octet-stream
Size: 6113 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20100324/acf0ceaa/attachment-0001.obj>

------------------------------

_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

End of Ifeffit Digest, Vol 85, Issue 4
**************************************