optimizing lattice vectors

Message

asaf · #1 Post by **asaf** » Mon Jul 18, 2011 12:00 pm

Hi,
I model a surface (not a bulk) and I want to optimize the lattice vectors in the xy plan, but keep the lattice vector in the z direction unchanged. Does anyone knows how to do it ?.
Additionally, I want to let the ions, to be optimized in the z direction.
Thanks

kambiz · #2 Post by **kambiz** » Tue Jul 19, 2011 5:15 am

See the ISIF tag,

For ion relaxation, use selective dynamics in POSCAR:

x y z F F T

Cheers

tlchan · #3 Post by **tlchan** » Tue Jul 19, 2011 6:39 am

I model a surface (not a bulk) and I want to optimize the lattice vectors in the xy plan, but keep the lattice vector in the z direction unchanged. Does anyone knows how to do it ? Additionally, I want to let the ions, to be optimized in the z direction.

I think the best way is to perform a series of calculations with different x and y lattice vectors. For each calculation, you can fully relax the atomic positions.