[Wien] Warning force

[Gilles Hug]

Le 5 avr. 07 à 20:26, Peter Blaha a écrit :

> Dear Gilles,
> You should check your calculation!
>
> The warning is because some components of the force (:FSU or :FVA) are
> nonzero, although they should be zero. mixer then corrects it and  
> FTOT,
> FGL look ok.
>
> Also your optimized struct files is not ok. Look at your positions!  
> They
> should be exactly 1/3 or 2/3 , but they are not ! These wrong
> (inaccurate) positions lead to the force warnings.
>

Dear Peter,
Thanks I didn't noticed the other coordinates. I try to trace back  
where this behavior comes from but I have not found. It seems already  
wrong in the initial file.
Gilles

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