[Wien] MAE

[Robert Laskowski]

hi,
different directions of magnetization result in different sets of symmetry operations and 
because of that different klists. I would guess that everything is ok. What you have to keep constant is the
full BZ sampling, which you probably do. 

regards

Robert

On Thursday 17 September 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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-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15675
Fax  +43 1 58801 15698