[Wien] how can I adjust energies of 3d states by manual way

ZF zhaofangavin at sohu.com
Sat Mar 4 10:52:33 CET 2006


Dear Wien users:
    I find that they are different between the result calculated from wien2k and the result in paper.How can I adjust the energies of some states manually (etc. 3d in Cu atom)? Which files  record those informations?
    By the way, does anyone have worked out CuO as antiferromagnetic material by wien2k calculation? Would you talk about some method about this?
    Thank you in advance!
                                                                                                                 ZhaoFan


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