[Wien] Re: use eosfit

[Stefaan Cottenier]

> 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?

As you can see from eosfit.def:

55,'case.vol',        'old',    'formatted',0
66,'case.outputeos',     'unknown','formatted',0
9,'case.eosfit',     'unknown','formatted',0

this program *is* rather independent from wien2k. It neads only a file 
case.vol with volumes and energies, and then generates two output 
files. It asks you one question:

"Enter V0-exp. for an estimate of B and BP using EOS2 and the 
experimental equillibrium volume:"

If you want to use the Murnaghan equation of state, it doesn't matter 
what you put here. If you want to use the other equations of 
state "EOS2", then read what to do in the reference that is given in 
case.outputeos (PRB52,8064).

Does this answer your question?

Stefaan