[Wien] Questions on high spin and low spin FCC-Fe

[Shunli Shang]

Dear Wien users, 

I am trying to calculate the properties of FCC-Fe with high spin and low spin. But I don't know how to describe the high-spin and low-spin configurations of FCC-Fe in WIEN2K.  I would be most grateful if someone could tell me how to do it.

Using the default "inst" files of Fe, the results I got are the same as the results of High-Spin fcc Fe shown in the literature (Phy Rev B, Vol.60, P3839, they also used the wien code). Using the try and error method, I changed the "inst" file (see below), and I happen to get almost the same results of low-spin state shown in literature (PRB, V60, P3839).  

--------the default inst file given by wien2k -------
Fe 
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N
****     End of Input
****     End of Input

--------the changed inst file ----------------------
 Fe 
Ar 3 5
3, 2,2.0  N
3, 2,1.0  N  <===== change
3,-3,2.5  N
3,-3,1.0  N  <===== change
4,-1,1.0  N
4,-1,0.5  N
****     End of Input
****     End of Input
-----------------

Now, my questions are: 
If the default "inst" file is for high-spin Fe, and the changed "inst" file is for low spin state?
If yes, could you please tell me the physics meaning?
If not, then, how to describe the high spin and low spin states of FCC-Fe?     
 
Thanks for your help!

Best regards,
Shang Shunli

********************************************************
Dr. Shunli Shang
Laboratory of Materials Science 
Delft University of Technology
Rotterdamseweg 137, 2628AL, Delft
The Netherlands
Tel:  +31-15-278 8397
Fax: +31-15-278 6730
 
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