The ABINIT Users Mailing List ( CLOSED )

[okuno@osa.sci.jri.co.jp]

Dear Mr.Mikami.

Thank you  for advices.

Now I want the optimized lattice structure of distorted Perovskites 
materials (La(M)O_{3}, M=Ga,,,, et al) whichi is predicted 
by the first principle method. 

The unit cell contains 20 atoms.

What is the "standard method" to optimize the lattice structure?

For the initial structure I take some experimental value for atom 
positions. 

In Abinit I think the molecular dynamics with damping(vis) (ionmov=1) and 
the optimization method (iommov = 2 ) (which I don't know the method 
in details ) is the appropriate method for this purpose.

The unit cell I want to calculate contains 20 atoms, so the iommov=1 
option is the best method to get optimized crystal structure 
or the optimized method ionmov=2 (or other value) is still better ? 

Somebody who calculate optimized lattice structure in the past please 
teach me.

Best regards.
Yukihiro Okuno.