[Wien] open core and ferromagnetic calculation

[Peter Blaha]

a) Remember, nowadays I'd rather recommend LDA+U for Gd 4f than open core 
treatment.
b) For spinpolarized core you need two files, case.incup and incdn
(cp case.inc case.incup     and dn)

c) You made a wrong inc file:
> 4, 3,0                               <-------
> 4,-4,7                               <-------

These two lines correspond to the 3/2 and 4/2 states, both are 4f states 
!! and the occupation in the case.incup file must be   6  and   8, 
respectively, but not 0 and 7.
Because you do it spinpolarized, the occupations will be divided 
internally by two.
Of course for case.incdn the occupations should be zero (I think I would 
even omit the 4f states in case.incdn, because a large shift might be 
necessary).
  

>  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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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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