I am not clear what is the role of this MULT. Equivalent atoms mean here ?. I would be glad if you can ellaborate this term more.
Yes, that is what it means, and that is what it says in the Wien2k 13.1 usersguide on page 41 (pdf page 58) [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]:
multiplicity number of equivalent atoms of this kind
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