Spin Isomers

Message

M Dave · #1 Post by **M Dave** » Sun May 19, 2013 5:15 pm

Hello All,

I want to reproduce Pd cluster results from Prof J.Hafner's paper on magnetic isomers of Pd and Rh clusters.

I need to know how to decide different magnetic spin isomers like S=0 or S=1. Looking at what parameters in OUTCAR file or any other input or output file we can decide about the spin isomers?

I am unable to find any literature on this.
Can anyone please guide?

Sorry if the question is trivial.

Thanks
<span class='smallblacktext'>[ Edited ]</span>

jlbettis · #2 Post by **jlbettis** » Tue May 21, 2013 5:15 am

I don't know if question is trivial, as I do not understand your question. Please elaborate.

M Dave · #3 Post by **M Dave** » Wed May 22, 2013 8:35 am

Thanks for the response. let me try to elaborate. for atomic clusters of pd and Rh, i found in many papers that they have spin isomers S=1 ,S=3 . For example Pd6 can be in singlet state S=1 or triplet state s=3.
Based on different geomertries and point group symmetry associated with the cluster they have different spin isomers,
Now,my question is, how can i decide which spin isomer i am simulating for.
Using LORBIT=11 tag we can get individual magnetic moments and the resultant magnetic moment also matches with established result. But i dont know about spin isomers.

WolverBean · #4 Post by **WolverBean** » Sat May 25, 2013 8:31 pm

I'm glad to see I'm not the only person with this question. In my system, I start with a singlet state containing an Mo=O bond, and then break the bond to form a diradical Mo*-O* configuration, with one unpaired electron on a d orbital on Mo, and one unpaired electron on a p orbital on O. Term symbol analysis suggests that (neglecting microstates) this diradical system can exist in either of three unique singlet states (1F, 1D, or 1P) or either of three unique triplet states (3F, 3D, or 3P). So, I can tell VASP to perform a calculation in an overall triplet state, but I don't know how to tell VASP which of these triplet states to analyze -- or even how to ask VASP which triplet state it has found as a solution. My experience so far seems to suggest that VASP does not necessarily find the lowest energy triplet state automatically! (In this case, the 3F state should be lowest, if Hund's rules are obeyed.)

Admins, any advice?

<span class='smallblacktext'>[ Edited Sat May 25 2013, 11:02PM ]</span>