Optimization of Atomic positions of GRAPHENE

Seba Darshan · Post by **Seba Darshan** » Wed Jan 07, 2015 12:50 pm

Hai all

I would like to do optimization of atomic positions of a graphene sheet with 32 carbon atoms until the force on each atom is less than 0.01 eV/Angstrom . I am not sure of the input variables used for optimizing the atomic geometry. By reading the abinit input variables description and the posts on the forum, I made the input variables for optimization as follows:

optcell 9
ionmov 3
ntime 200
dilatmx 1.05
ecutsm 0.5
tolmxf 1.85d-7
toldfe 1.0d-10

How can I make sure that all the atomic positions are relaxed after running the simulation.

Please shed some light on this.

Any suggestions on this are highly appreciated.

Regards
Seba