[Wien] open core and ferromagnetic calculation

Yongbin Lee yblee at iastate.edu
Mon Feb 28 17:13:19 CET 2005


 Dear Wien-users,

 Is it possible to do spin-polarized calculations with open core approach?
I have been testing it with several rare-earth metals but I could not get spin 
magnetic moment at all. I am wondering it it is not possible calculation or I 
did mistake somthing.
 
  My procedure for this calculation is

1. I changed *.inc for 7 4f electrons of the hcp Gd metal.

  16 0.80     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 1,2               ( N,KAPPA,OCCUP)
3,-2,4               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,6               ( N,KAPPA,OCCUP)
4,-1,2               ( N,KAPPA,OCCUP)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
4, 3,0                               <-------
4,-4,7                               <-------
 0

2. changed *.in1

 1    0.30      0.000 CONT 1
 3   -3.30      0.000 CONT 1  <-----
 2    0.30      0.010 CONT 1

3. removed 14 electrons from *.in2
4. did "runsp_lapw"      
5. I had expected the spin splitted 5d states and magnetic moments but
 I got 

          MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00001
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.00008
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.00017

6. It is just one of testing calculations with RKmax = 8, 76 k-points in IBZ.

any comment ?

 Thank you
 Yongbin





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