I know the function of SCF in XANES calculation is to determine Fermi energy, but SCF parameter has little effect on the spectrum, and the calculation time increase greatly, as shown attached.
What I would like to do is to choose some default parameters for high-throughout XANES computation. So do I still need to set the "SCF" option?
The question is not easy to answer. If you look at the pre-edge peaks in the xanes of the Cr-oxides, you are eventually unable to properly model pre-peaks existing in experimental data without using the scf card. So there may be situations that do not require scf, but this will depend on the actual system … general conclusions cannot be given on an a-priori basis in my opinion! An, looking on the iron example you‘ve provided, it is only a factor of 2 faster - however loosing precision in any case. Hope this helps, Dirk
Dirk Luetzenkirchen-Hecht Thanks for your reply(again (´｡✪ω✪｡｀)). I will add scf card in my future calculation~