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

---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.
   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,


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 3??B." Did you pick the same occupancy? Did you
explore the different orbital occupancy states to see which was lowest in

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 <>

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.
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

U=0 results
:ORB001:  ORBITAL MOMENT:  0.71746 -1.24270  0.00000 PROJECTION ON M

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,


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