Dear Users, Recently, when i did some calculations of molecular dynamics using pwscf code, i found that the mixing_mode of local-TF and TF can improve the convergence greatly. However, i did not understand how it works. Could anybody tell me? I know the Thomas-Fermi theory, which is the foundation of DFT. So, the TF here is the same as the Thomas-Fermi theory? Are there any references about it? And is there any limitation for the usage of this mixing_mode?
Thanks a lot. Jiayu ------------------------------ ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------