[Wien] Re: use eosfit

Ling Miao lmiao at eng.usf.edu
Fri Jan 21 06:16:55 CET 2005


Hi Stefaan,

Thank you very much for the help. I really should have read the
unsersguide carefully. Just one more question: I have the energy from
pseudopotential calculation in eV, which is much smaller than the all
electron energy from WIEN2K, can I still convert it to Ry and fit into the
curve? I would think so because it only depends on the curvature of the
plot, isn't it?

Thanks again
Ling

>> However when I tried to run eosfit by typing 'eosfit', it did not
>> give me the question you mentioned, in stead it said
>> 'GTFNAM - Exactly one commandline argument has to be given.'
>> Then I tried add .vol file's name after eosfit, like 'eosfit case.vol',
>> it gives me another message below:
>
>As is stated numerous times in the usersguide (but not in the very short
>eosfit section), you should run individual wien2k subprograms using the x
>script : 'x eosfit' (or alternatively by 'eosfit eosfit.def').
>
>Stefaan





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