[Wien] difference of min- energy point and zero -force point

[Stefaan Cottenier]

You need to provide more information, for instance:

* How big is the discrepancy in position?
* How well are your calculations converged and what are your  
convergence criteria?
* Did you verify your basis set and k-mesh are well enough to provide  
good forces?
* When you used mini, did you move only one atom, or all of them?
*...

Stefaan



Quoting naser zare <naser_zd2000 at yahoo.com>:

>   Hello
>   Dear all:
>    I use from Wien2k 6.4. I want to obtain position of adsorption of  
>   atom on a surface.I do it in two way :1)I move atom towards  
> surface  step by step and I plot total energy
>   versus distance from surface and I obtain point of min energy  and  
>  2)I relax position of atom by MINI, but these two point are not   
> the  same.on the other hand ,point that obtained by Mini has not  
> lowest  energy. I want to know reason of this problem .thank you  
> very much   for your attention.
>     Best Regards.
>   Nasser Zare Dehnavi
>
>
>
>
> ---------------------------------
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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
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