please for example when i calculate magnetic moment using wien2k for XY4Z type of compond (5 independent atoms and total 12 atoms in unit cell)
suppose the magnetic moment reads *moment of X=1 momnet of Y=2 momnet of Z= 3 total moment =18* (which is 3 x moment of X + 3 x moment of Y+ 3 x mommet of Z = 3 x 1 + 3x 2 +3x3 = 3 + 6+ 9) Now, to compare an experimental magnetic moment for XY4Z = 3. How can i compare? is it that i do 18 divided by 5(no of ind. atoms) = 3.6??? -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100804/c9f04f2b/attachment.htm>
