magnetic moment is negative

Message

enthusiastic · #1 Post by **enthusiastic** » Tue Apr 15, 2008 4:40 am

hello dear friends, when i use the ispin = 2, sometimes,the magnetic moment is negative. how can i solve this problem?
thanks a lot

forsdan · #2 Post by **forsdan** » Tue Apr 15, 2008 8:41 am

Would you care to elaborate on why you think this is a problem? A magnetization in one or the other direction will still provide the same energy when the system is rotational invariant w.r.t. 180 degrees.

Best regards,
/Dan Fors

<span class='smallblacktext'>[ Edited Tue Apr 15 2008, 10:45AM ]</span>

enthusiastic · #3 Post by **enthusiastic** » Sat Apr 19, 2008 1:59 am

thanks for your reply. yes, i know it is not a problem whether it is negative or not. But the fingers of DOS and Bandstructure calculation will be rotated, if mag.mon is negative. And in this way , the fingers are quite confused with the positve ones . I don't not want to waste time on transforming the pictures.can you help me? thanks again.

forsdan · #4 Post by **forsdan** » Sun Apr 20, 2008 10:28 am

Which magnetic structures are you investigating (FM, AFM, PM, ...) and how do you set your initial magnetic moments?

It should usually be sufficient to specify the initial moments as the final magnetic structure multiplied by 1.2 or 1.5, where initial and final structure have the same symmetry. If the systems your investigating are similiar then the solutions should (at least in most cases) relax to the ground state with the magnetization in the same direction.

Best regards,
/Dan Fors