The ABINIT Users Mailing List ( CLOSED )

[Vincent Chevrier <vincent.chevrier@dahn.phys.dal.ca>]

Hi Igor,

I have found gnuplot to be perfectly suitable.
Here's a bash script I use (fitSizeDependence, attached). Call the script
with an .out file as argument (this assumes the .out file contains a run
with an increasing cell size set using ndtset, acell:, acell+).

The script provides initial guesses, fits the data, plots the result and
the last line printed is B_0 in GPa.

It uses the volume printed as "ucvol" and the last "ETOT" energy for each
dataset from the out file.

Give it a try on the attached .out file to see if it works for you.

hope it helps

Vincent

> 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
>

Attachment: Si_PAW_BM_01.out
Description: Binary data

Attachment: fitSizeDependence
Description: Binary data