Thanks Dr pieper for the rich information within your answer. Perhaps I didn't formulated my question well . I am not interesting exactly to the ground state energy , but to the magnetic ground state. As I mentionned before , I want to determine the magnetic ground state from 5 configurations: nm,fm, afm1,afm2 and afm3 for hexagonal crystal structure (NiAs structure exatly); and I want to know if the inclusion or not of the SO coupling affect this magnetic ground state.i.e. without SO , I got a magnetic ground state , and if I include the SO, may be this leads to another magnetic ground state.
Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html