The ABINIT Users Mailing List ( CLOSED )

[Marcin Dulak <Marcin_Dulak@poczta.onet.pl>]

Hi,

there is also a python tool:
https://svn.fysik.dtu.dk/projects/CamposASE2/trunk/ASE/Utilities/EquationOfState.py
a part of ASE
https://wiki.fysik.dtu.dk/ase2/Utilities?highlight=(equation)#the-equationofstate-module

Best regards,

Marcin

Igor Lukacevic wrote:
> Thank you all for your replies! I'll try your proposals. You've been more than 
> helpful.
>
> Cheers!
>
> Igor Lukacevic
>
> On Wednesday 23 September 2009 17:44, Scott Beckman wrote:
>   
> > You can fit the Birch-Murnaghan equation of state using steepest
> > decent (and LOTS of patience) or the conjugate gradient method.  (I
> > also did this in Mathematica.)
> >
> > Alternatively you can download Quantum-Espresso and use the ev.f90
> > fitting program that is in the pwtools subdirectory.
> >
> > It's more fun to write your own software, but if you don't have time
> > it is best to search all of the major DFT/LDA software developers
> > since it has probably been implements in at least one of them.
> >
> > On Sep 23, 2009, at 10:11 AM, Igor Lukacevic wrote:
> >     
> > > Dear all,
> > >
> > > please, share with me your experience in fitting E(V) curves with
> > > Birch-Murnaghan equation of state. Which sofware do you usually
> > > use? I tried
> > > with Mathematica, but I fail to reproduce the B_0 correctly (other
> > > 3 factors
> > > are ok).
> > > Anything is wellcome.
> > >
> > > Thank you in advance!
> > >
> > > Igor Lukacevic
> > > --
> > > Igor Lukacevic
> > > Department of Physics
> > > University of J. J. Strossmayer
> > > Trg Ljudevita Gaja 6
> > > 31000 Osijek
> > > Croatia
> > >       
>
>