[Pw_forum] Re [6] : US-PP of Au

[Lorenzo Paulatto]

On Mon, 13 Sep 2010 11:14:03 +0200, reza shidpoor <rezashidpoor at gmail.com>  
wrote:

>  Dear Paolo
>
> Thank you for reply.
>
> With ecut = 72 Ry , I repeated the simulation five times. The simulation
> proceeded
> several scf iterations and several bfgs iterations  but the jobs were  
> never
> finished. ( I attached one of the out puts. )
>
> Is it possible the ecut is so great that RAM is not sufficient for  
> 3-atoms
> cluster ?

Not really, because after the first BFGS iteration the amount of RAM  
memory required does not increase any more. From your output it is not  
clear what is that causes the stop, is it always a segmentation fault?

To me it looks like everything is going well as the forces are decreasing;  
however are you sure of your structure? I've had a look at it with  
xcrysden and it looks like there is a whole lot of vacuum: the gold atoms  
almost form a chain along one of the cell axis...

regards

>
> Best regards.
>
> Reza.Shidpour
> SUT


-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
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previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
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