[Wien] Re: use eosfit

[lmiao at eng.usf.edu]

Hi, Stefaan,

Thank you for the reply. I agree it's better to convert to Ry and au^3 first.
But I do not know how to use eosfit program seperately from wien2k package. I
tried to copy the entire folder out, but when I executed the eosfit, it asked
for some augment and I do not know what it is. Can you tell me what I need to
do inorder to run the eosfit program outside wien2k?

Thank you
Ling

>> 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


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