[Wien] Problems of HCP (the fourth time)

[Hui Wang]

Dear Dr. Stefaan:
    First, thank you very much for your helpful and enlightened reply, and your reply this time is very useful to me.
    I think there was a misunderstanding about my first question:
case.scfdmup
 *************************************************************
 Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
   Calculation of <X>, X=c*Xr(r)*Xls(l,s)
   Xr(r)    =           I
   Xls(l,s) = L(dzeta)
   c=  1.00000
   atom   L        up          dn         total
 :XOP  1  3     0.00332     1.25294     1.25626
 *************************************************************
 
    (1)My question is that why the direction of orbital moment is oppsite to the spin moment ? (spin moment is up, orbital moment is down, and I know the third rules of Hund's rules)
 
    (2)Is setting or changing the occupational numbers of electrons in case.dmatdn reasonable ? ( I mean we are try to simulate the microscopic behavior by First principles, we should not change or set any parameters in order to get the result we want.)  I don't know why my understanding is right or not ,please correct it if I am wrong, thank you.
 
    (3)I checked the DOS by GGA or GGA+SO, the f_up states are always localized with or without plus U. So my understanding is that plus U can only redistribute the electrons of f_dn states, or localize the f_dn states electrons ? Am I right ?
    
    (4)I have read a book "Condensed Matter Physics" before, it said spin_orbit spliting energy is about 300 meV, so what the effect of SO on DOS ? 
  
     Thank you very much, Stefaan. (Anyway, I will try to change the dmatup files and recalculate again first)
     Cheers.
 
Your sincerely:
Hui Wang

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100201/1aad52ae/attachment.htm>