[Wien] Tb metal

[Laurence Marks]

Why do you state that Wien2k is wrong?

What you really should be saying is that you got different results.

If you read that paper carefully, you will see that they state "The
occupancy of the minority 4f orbitals was chosen to yield an in-plane
orbital moment of almost 3μB." Did you pick the same occupancy? Did you
explore the different orbital occupancy states to see which was lowest in
energy?

Particularly for 4f states, but others as well, there can be multiple
spin/orbital states and it is easy to be trapped in one which may be higher
in energy (or not).

On Mon, Dec 5, 2016 at 12:10 PM, Guo-ping Zhang <gpzhang at femto.indstate.edu>
wrote:

> Dear Prof. Blaba and Wien2k developers,
>
> Thank you very much for your prior help.
>
> Recently, I was testing whether Wien2k can compute Tb metal's spin and
> orbital  moments correctly, but unsuccessful. I follow the paper by
> Dobrich et al. PRB 76, 035123 (2007). The correct spin moment should be
> around 6 uB and orbital 3 uB, but Wien gave spin moment of 11.72562 uB/2
> which is close to 6 uB (which is OK), and the orbital moment of 1.43494 uB
> (:ORB001), which is too small. My RKmax is 9.52. I include 4f in the
> valence, (case.in1: 3    0.30      0.005 CONT 1 ). I also checked my
> case.inst. It looks also fine.
> Tb
> Xe 4
> 4, 3,3.0  N
> 4, 3,1.0  N
> 4,-4,4.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> ****
> ****         END of input (instgen_lapw)
>
> In case.scf the number of electrons (:NOE) is consistently 38. This is
> also correct. What is even strange is that the results do not change by
> adding +U option or not.
>
> +U results
> :ORB001:  ORBITAL MOMENT:  0.72713 -1.25942  0.00000 PROJECTION ON M
> 1.45428
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   11.65626
>
> U=0 results
> :ORB001:  ORBITAL MOMENT:  0.71746 -1.24270  0.00000 PROJECTION ON M
> 1.43494
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   11.72562
>
>
> I have attached my structure file in case you want to test it youself.
>
> I can not figure out why wien did this all incorrect.
>
> Any help is greatly appreciated.
>
> Best regards,
>
> Guoping
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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