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

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