The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

You can Just proceed as usual with other codes : increase your cell parameter to the point you can consider the cohesive energy to be zero.

Alternatively you may want to do this calculation gor each isolated atom, Ba, Ti, and O.

regards

PMA

On Sun, Feb 15, 2009 at 6:44 PM, hiva m <hiva.ms@gmail.com> wrote:

Hi,

I have read the whole forum about the cohesive energy. But I didn't get the answer of my question, therefore I beg if it is possible let me know the answer asap.
When we have a bulk system, let's say BaTiO3, we can calculate the total energy consideriing the symmetries of the crystal and the relative inputs of abinit.

Now, for the single atoms, in some other codes we have ghost atoms and we increase the lattice parameters to get single atoms' energies and put in the formula to get the cohesive energy.

But, in abinit what should be done? In the previous talks the main point circles round the occopt and ... No one has talked about the lattice parameters and the arrangement of the input file for the single atoms?! or at least I didn't get it well.

I would be very thankful to have the answer so soon.

Regards,
Hiva

-- 
Pierre-Matthieu Anglade