The ABINIT Users Mailing List ( CLOSED )

[verissim@df.ufscar.br]

Hi abinit users,

I'm a new user to abinit. I am performing convergence studies for BaO, and so 
far things seem to be going ok. My next step would be to study this system 
under pressure in two allotropic forms. The first one would be easy to do: 
applying pressure to a NaCl structure just changing the lattice parameter 
would do the job. However, the second allotropic form displays a non-uniform 
response along the translation vectors. I would like to know if there is an 
option to perform structural optimizations of the axes and atomic positions, 
but specifying a final pressure. For example, I would like abinit to 
determine the  translation vectors of the second allotropic form, but under a 
hydrostatic pressure of, say, 5 GPa.

Any help would be greatly appreciated...

Regards,

Marcos