2 Mar
2011
2 Mar
'11
10:31 p.m.
Dear FEFF users, Hi, I am a beginner of FEFF6L. Usually depending on the manual provided by web site, I am managing to calculate spectrum, and there are too many difficulties...I would like to be advised from you, senior members. I have three questions. (1) I would like to control the temperature. In the manual, I see DEBYE 190 315 (Calculate Debye-Waller factors for Cu at 190 K??). Can I change the temperature simply by modifying the number "190"? Can I find a reference paper for this? (2) Where can I find Debye-Waller factors in the output files? (3) How can I change the ionic state? I would like to compare the output file, chi dat., between SF6 and SF6+ molecules. I hope I could have answers for my questions... Best wishes, Zin