[Wien] MAE

[Pavel Novak]

Dear Bothina Hamad,

calculation of MAE in 3d metals is tricky and I recommend using the same 
set of k-points to calculate it. Run symmetso for a general direction 
(a,a,b) and you can then use the set klist both (001) and (110). If the 
MAE is small the 'force' theorem make the calculation easier (you converge 
calculation without s-o, then run lapwso, lapw2up/dn for two M directions 
and take the difference of eigenvalue sums). Nevertheless, always check 
the dependence on the number of k-points.

Regards Pavel
On Thu, 17 Sep 2009, bothina hamad wrote:

> Dear users,
>               let me make it clear. I want to calculate the MAE of a multilayer system of Fe/W
> I did complete spin polarized scf calculations for this system . I took the result of the well converged (of charge and forces)  and  ran initso script ,
> for both 001 and 100 directions, but with the same input number of k points , I got diffrent 
> k-list ( same k mesh), the question is why? and how can I unify this list to calculate the MAE ?
> 
> Thanks
> Bothina   
> 
> --- On Thu, 9/17/09, bothina hamad <both_hamad at yahoo.com> wrote:
> 
> From: bothina hamad <both_hamad at yahoo.com>
> Subject: [Wien] MAE
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Date: Thursday, September 17, 2009, 6:37 PM
> 
> Dear users,
>                 I am performing spin-orbit coupling calculations to calculate the magnetocrystalline anisotropy energy. So does it make sence to obtain two different number of k points after initialization for 001 and 100 dirction for the same k-mesh? 
> 
> Best regards
> Bothina
> 
> 
> 

      
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