Hi,
Antoine Pairet wrote:
On Sun, 2010-06-13 at 03:38 +0700, Руслан Жачук wrote:
Dear Siesta users,
does anybody has an utility to share
which takes Ei(ai) as input and performs fitting to Murnaghan
equation of state E(V) and reports E0, a0, B0?
Have a look at the attached archive. It contains an exercise from a
practical session of a summer school (2007). The utility is actually
part of ASE; Atmic Simulation Environment (which is released under GPL):
https://wiki.fysik.dtu.dk/ase/
currently the only one specific svn version of the equation of state
(eos.py) in ASE that supports Murnaghan type is:
https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/utils/eos.py?rev=1637
(use Download in other formats: -> "Original Format
<https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/utils/eos.py?rev=1637&format=raw>"
at the bottom of the page to download this version of the file).
This requires numpy and ScientificPython to be installed.
The one attached in Structure.zip uses and old ASE2 that does not work
on 64-bit systems with python >= 2.5
(due to the use of python Numeric, which is unmaintained).
Best regards,
Marcin
Best regards,
Antoine Pairet
