[Pw_forum] using ev.x

[Stefano Baroni]

Thank you, Stefano & Paolo. I still maintain that before complaining  
because of "wrong" (i.e. unexpected) numerical results, one should  
make the effort to "stare numbers into the face". Plotting (which used  
to be routine work for students when I was one) is a very good way of  
doing so. Stefano B

On Sep 9, 2009, at 9:51 AM, Paolo Giannozzi wrote:

> Stefano de Gironcoli wrote:
>
>>  using your data with ev.x I obtain very similar results using  
>> birch 1
>> & 2 and murnaghan EoS while very different when using keane EoS...  
>> this
>> indicates that keane EoS has met some problem (at least with your  
>> data...)
>
> the Keane equation of state always gives results that are rather
> different from those of the three other equations of state (which
> instead invariably give very close results). I am quite sure
> that it is correctly implemented, but I wouldn't use it.
>
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pensée - Jean Piaget

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