Dear developers and users, I am doing the calculation for the XANES of CHx system. There is a problem that the absorption is always negative, locating at about -100 eV. According to my understanding, the absorption should be positive. Besides, the fermi energy in my systems is very high, about tens of eV (high pressure). Therefore, if i used the cutoff of fermi energy, the absorption should be very small. Is it reasonable? Or there is some problems in the calculations?
Thanks in advance. Jiayu ---------------- ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------
