step 40 it continue increasing. It seems that it still hasn't converged. I am not clear the principle for this Gaussian broadening procedures. In my case, the Fermi energy is around 19.47 eV. I am wondering if it is reasonable if I take the positive number (in the final 40 step) as final lambda value. But at the step 40, the calculated lambda is at fermi energy 18.9 eV which is far away from 19.47eV.
Any idea on the principle for Gaussian broadening procedures. Can I take the positive lambda after 40 step Gaussian broadening and by 35 step negative number? THanks Yanming Ma PhD Steacie Institute for Molecular Sciences, National Research Councils of Canada. 100 Sussex K1A 0R6 _________________________________________________________________ ???????????????????????????? MSN Messenger: http://messenger.msn.com/cn
