[Wien] Re: use eosfit

[Jorissen Kevin]

try eosfit eosfit.def
 
that's how wien programs work.
Change the file names in eosfit.def to the files you want to use, if necessary.
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Ling Miao
Verzonden: do 20-1-2005 1:25
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Re: use eosfit



Hi Stefaan,

I looked at the eosfit.def file, it is like what you have said.(I do not
know what the lables are, like 55,66,9, is it a format of def
file?) 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:

 ERROR IN OPENING UNIT:           91
        FILENAME:
 -10094.085451                                                                  
   STATUS: 99.46282     FORM:-10094.0956
OPEN FAILED

my vol. file (obtained from w2web) is:

      91.81184        -10094.085451
      99.46282        -10094.095665
      96.91249        -10094.093658
      94.36214        -10094.090285
     112.21444        -10094.091689
     102.01314        -10094.096531
     104.56348        -10094.096478
     107.11381        -10094.095559
     109.66414        -10094.093944

where first column is volume and the second is energy. I do not know what
is the mistake that cause the error.  How do you run the program? do you
just type eosfit? Would you please give me more help?

Thank you very much,
Ling


>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


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