[Wien] to whom may reply about the use of SOC in MCA energy calculations.

cesar cesar at unizar.es
Thu May 7 19:15:34 CEST 2009


Hi,

Can anyone tell me if WIEN2k support somehow "the state tracking approach"
within SOC as it is referenced by Wan, Wu and Freeman, PRL 70,869 (1993);
71, 2166 (1993) to calculate MCA energy for avoiding the changes in the
charge and spin densities during SCF?

Cheers,
Cesar

Email: cesar at unizar.es 



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