The ABINIT Users Mailing List ( CLOSED )

["J. J. Ramsey" <jjr19@uakron.edu>]

----- Original Message ----
> From: "venomdi2000@yahoo.com" <venomdi2000@yahoo.com>
> To: forum@abinit.org
> Sent: Thursday, July 31, 2008 11:24:58 AM
> Subject: [abinit-forum] convergence study in abinit
> 
> Good night abinit user
> 
> I want to ask about study of convegence in paramete acell and ecut in 
> abinit.
> 
> From, lecture 2 abinit tutorial, it shows that the value of parameter ecut 
> and
> acell can be found by convergence study of atomization energy and the 
> length of
> bond. Tutorial uses Hydrogen as case study. I want to know how to implement
> this in another case. hydrogen only has 2 atoms, so it is easy when we try 
> to
> see the convergence of length of atomic bond. My case is GaAs which has 8
> atoms, so observing length of atomic bond is difficult. Is there another way
> for this?

Look at tutorial 3.4, where the optimization of the lattice parameter for 
silicon is discussed. Also, you don't need 8 atoms. The *primitive* cell for 
GaAs has only 2 atoms. Obviously, such a unit cell is not shaped as a cube, 
but the unit cell in an ABINIT simulation doesn't have to be a cube.