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
Title                                    s-o calc. M||  1.00 -1.00  0.00       
H                            1 194                                             
             RELA                                                              
  6.803014  6.803014 10.755565 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 8
      -1: X=0.66666667 Y=0.33333333 Z=0.25000000
Tb1        NPT=  781  R0=.000010000 RMT=   2.80000   Z:  65.00000              
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000 0.5000000-0.8660254
                    -1.0000000 0.0000000 0.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1   A   3 so. oper.  type  orig. index
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       2   A  10
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.5000000
       3   A  17
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.5000000
       4   A  18
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       5   B   5
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       6   B   8
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.5000000
       7   B  20
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
       8   B  22
_______________________________________________
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

Reply via email to