If you do not understand the Cr example, than forget about the runafm option.
Do a normal spin-polarized calculation (runsp), but still, do not forget to "flip" the spin of the AFM atoms during init. The new instgen -ask allows this to do easily. mahshid hezary schrieb: > Dear Wien Users, > I am a new user and doing some calculation about afm. I have read the UG > and FAQ and searching ML. it seems to me that there is not enough > information about afm calculations. Could anyone please give me the > responce of the following Qs. or show me a reference for more study? > 1- what is the criteria for making a case.struct _supergroup in general? > 2-how to find the proper symetry operation matrices for any case if we > are not able to find the prper supergroup? > 3-what is the forth column in the symetry operation matrice which has > been used in UG for bcc Cr ( i. e. 0.50 0.5 0.5)? > Regards, > M. Hezary, > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------