Dear Drs. Marks and Blaha,
Thank you very much!
Your suggestions are very helpful. I spent quite some time to investigate
each of your suggestions. It seems the experience on this is publishable.
Yes, I am sorry that I should have said that I got different results.
I indeed noticed that sentence, but unfortunately they did not specify the
exact occupancy.
Now I adopted (0,1,0) and also followed the steps that Dr. Blaha outlined.
I also found an old email on Wien2k mailing list by Stefaan Cottenier and
someone had the same trouble to computer Tb.
Step 1. I did (runsp -so -p) and saved the results
Step 2. x lapwdm -so -up/dn -p
Step 3.
---Option 0:
runsp -so -orb -p. This does not work. The orbital moment is too
small.
---Option 1:
I tried Steffan's idea. I delete all the elements
case.dmatdn except the first element. I set that element to one
since I want the single electron to occupy m=+3. Then I did
run x orb -up/dn
runsp -orbc -so -p -i 4 (frozen orbital potentials)
Unfortunately, this does not work. case.dmatdn is changing.
---Option 2:
I use my above constructed case.dmatdn and then run
runsp -so -orb -p -i 4
This converged, and case.dmatdn does not change much.
See
-----------------------
1 atom density matrix
3 0.000000 0.105011 0.000000 L, Lx,Ly,Lz in global orthogonal system
9.24539125E-01 0.00000000E+00 0.00000000E+00 -2.70811019E-03
-1.61197845E-04 0.00000000E+00 0.00000000E+00 1.50798088E-05
-4.05482624E-05 0.00000000E+00 0.00000000E+00 2.93799262E-06
5.30090286E-05 0.00000000E+00
-----------------------
BUT, the program still gives a tiny orbital moment. I attach the
case.dmatdn file so you can the entire matrix elements.
While option 2 seems the best, I do not understand how the orbital moment
is computed to be so small. In my case.scf, I have
:ORB001: ORBITAL MOMENT: 0.00000 0.10303 0.00000 PROJECTION ON M 0.10303
Do you have any ideas or suggestions?
Thank you very much !
Best regards,
Guoping
On Mon, 5 Dec 2016, Laurence Marks wrote:
> 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
>