[Wien] Antiferromagnetic calculation & EFG !!

[reza osaty]

Dear Stefaan,

 Thanks for your reply .
 For distinguishing magnetic ground state in Gd; we thought that Etot can
help us but Etot in antiferro and ferro calculation are equal !
Already Dr.Blaha wrote to me Etot in antiferro and ferro calculation are
equal .


sincerely
 osay


On 1/3/06, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
>
> >  What the meaning of EFG ? I think that this parameter is a tensor but
> > the result of wien2k is a number !
>
> No, wien2k gives you all the components of the tensor:
>
> :EFG001:                        EFG         =    24.11651   *10**21  V /
> m**2
>                               V20  TOT/SRF=   -11.02902    -0.04086
> <=====
>                               V22  TOT/SRF=    17.67855     0.04749
> <=====   These 5 numbers are the tensor in
>                               V22M TOT/SRF=     1.57880     0.00406
> <=====  its spherical form
>                               V21  TOT/SRF=     0.00000     0.00000
>   <=====
>                               V21M TOT/SRF=     0.00000     0.00000=======
>
>             24.04616    1.57880    0.00000       24.11651    0.00000
> 0.00000
>              1.57880  -11.31094    0.00000        0.00000  -11.38130
> 0.00000
>              0.00000    0.00000  -12.73522        0.00000    0.00000
> -12.73522
>
> And the 3x3 matrix above is the tensor in its cartesian form (traceless
> symmetric matrix). Left: in the global axis system. Right: in the local
> axis system.
>
> >  How can we find that the ground state of a system is ferro or antiferro
> ?
> >  for example  Etot can help us to find that which structure is the
> > best . Is there any parameter to help us for finding the ground state
> > (ferro or antiferro) ?
>
> Again with E_tot: calculate E_tot for the ferromagnetic or
> antiferromagnetic structure (preferably with the same cell size), and
> compare them.
>
> Stefaan
>
>
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