A few more comments in addition to what L.Marks said:

a) In this paper they say: The magnetization is along the b-axis, i.e. (1-100). In WIEN2k we use a different convention, where the hexagonal b axis and the carth. y axis coincides (and not the a and carth. x axis). I thus believe it should be the (010) direction !

b) As mentioned before, with localized 4f (or sometimes 3d) states it is easily possible to obtain several metastable minima as solution of an unbiased scf cycle when using GGA+U. It is therefore important (but not always sufficient) to run a sequence:

runsp -so

and only afterwards:
x lapwdm -so -up/dn
runsp -so -orb

If you still do not get the desired solution, you can try and manually reoccupy the 4f orbitals in case.dmatup/dn. Presumably, Tb has a full 4f spin-up shell, but only one spin-dn electron. This gives a spin moment of 6, and in order to get an orbital moment of 3, an m=3 state must be occupied in spin-dn.
Presumably your spin-dn density matrix with M_orb=1.5 looks quite different.

You can then also compare total energies of the different solutions ..



On 12/05/2016 07:10 PM, Guo-ping Zhang 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


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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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