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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html