[Re:01] kkr-LDA-SIC

Posted on : August 04, 2016 (Thu) 12:47:54

by Administrator

As a default, if l_max=2 is specified in an input for rare-earth elements, the calculation will be performed in "open core" mode for the f states. In this case, SIC is automatically applied to the f states (also as a default). This is the most stable way at the moment. Although we also have developed the LDA-SIC version (namely SIC applied also to valence states), it is not still public. This version may be used only under collaborations or for the studies that are approved by us: this is because the code is not stable enough and often needs a lot of care to be taken.

KKR administrators