[Wien] Bulk modulus

[Peter Blaha]

Nobody can answer this, however, I'd hope the differences are not too big.

If they are "big", something has gone very wrong. If they are small:

The results depend among others on the number and range of volume changes.

The elast script makes some defaults for you, and for optimize you have chosen
this yourself.

For very high accuracy you need about 10-14 volumes in a range +-10%


Chukwuemeka Okoye schrieb:
>  
> Dear All,
>  
> I found the bulk modulus and equilibrium volume obtained running 
> 'optimize.job' different from that obtained after running  that 
> scripts under 'elast' that is 'eos.job', etc.  Please which of the two 
> is coorect?' I need some clarification.
> Emeka
> 
> 
> 
> Chukwu*emeka* M I Okoye
> Department of Physics and Astronomy,
> University of Nigeria,Nsukka,
> Enugu State, *Nigeria*.
> +2348053310658
> +234 42 311984
> 
>      
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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