[Re:02] Inconsistent output of spin moment between go and dos calculation

Posted on : November 24, 2016 (Thu) 20:09:31

by Administrator

In the DOS mode, only the correct information is DOS data. All other results has nothing to do with the calculated properties: the reason is that now the energy integral is performed over the whole energy region calculated for DOS, not up to the Fermi energy. Therefore, forget about the calculated results except DOS data in this mode. Also calculate the DOS only after self-consistent calculation has finished.

KKR Administrator