The ABINIT Users Mailing List ( CLOSED )

[Scott Beckman <spbeckman@gmail.com>]

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