[Wien] Vol optimization for BaRuO3, propose to change eosfit

[Víctor Luaña Cabal]

On Fri, Feb 27, 2015 at 01:56:56PM +0400, Lyudmila Dobysheva wrote:
> On 26.02.2015 00:28, delamora wrote:
> The fit for the Birch-Murnaghan is also not good: gives bad V0, though  
> on the plot it is clearly seen by eye.
> I have tried a fit of Murnaghan through simply gnuplot, and it gave  
> rather good answer:

The source codes for asturfit (octave/matlab) and gibbs2 (fortran77-90)
can be downloaded free in

<http://azufre.quimica.uniovi.es/software.html>

The technique implemented, codes and examples are described in

Comput Phys Commun Comput. Phys. Commun. 182 (2011) 1708-1720 
and
Comput. Phys. Commun. 182 (2011) 2232-2248 

The Birch-Murnaghan EOS to any order can be used, also the
Poirier-Tarantella and many other families of EOS, most in the
strain-stress superfamily, but not all. If your data points contain
problems the codes should detect them.

If you need fitting EOS to your data maybe the next document will
interest you:

<http://azufre.quimica.uniovi.es/src/asturfit/asturfit.txt>

Best regards,
            Dr. Víctor Luaña

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