[Wien] use eosfit

[Stefaan Cottenier]

> I have a question. Can I use eosfit program to calculate any data I
> have? Does the energy have to be in unit of Ry? Would you please tell
> me how to do this?

I don't know what you mean by 'any data I have'. Do you mean that you 
have (energy, volume) pairs in e.g. (eV, A^3) instead of (Ry, au^3)? 
In that case, you can make the fit, but its parameters will not be 
what they are meant to be. Look at the Murnaghan equation :

E=B*V/BP*(1/(BP-1)*(V0/V)**BP +1)

You will understand that if you put E or V in different units, then 
also B, BP and V0 will have different units. With some effort, you 
will be able to figure out which units. But it is far more easier to 
convert your (energy, volume) to (Ry, au^3) first, and then apply 
eosfit as it is.

Stefaan