Non-collinear Density of states calculation

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leostorm10 · #1 Post by **leostorm10** » Tue Jul 05, 2011 7:48 am

Dear vasp users,
I am facing a problem in calculating density of states for noncollinear calculation. I donot understand why I am not getting the spin up and spin down density of states from non-collinear calculation. I have read few conversations in this forum on this topic and I have found that it is said that for non-collinear calculation there is no "spin-up" and "spin-down" term. But I would like to say that I also use Wien2k and there I get separate "spin-up" and "spin-down" density of states for non-collinear calculation. Then there must be some way in vasp to get the same. Could anyone please give me some idea about it.Thanks in advance.

jlbettis · #2 Post by **jlbettis** » Thu Jul 07, 2011 7:28 am

I hope someone stops me if I am wrong... but from my understanding, when dealing with non-collinear magnetism in VASP, if one uses the correct TAGS, LNONCOLLINEAR=TRUE, the TAG ISPIN is automatically set to 1 which executes a non-spin polarized calculation. Hence, there is no distinction between "up" and "down-spin" in the DOS when executing non-collinear magnetism calculations in VASP. Think about it like this... if the system truly displays non-collinear magnetism, and you wish to distinguish up from down spins one would also need left, right, and infinite diagonal-spin columns along with up and down-spin columns !!!
<span class='smallblacktext'>[ Edited Thu Jul 07 2011, 05:24PM ]</span>