Lattice Relaxation

Posted on : May 08, 2020 (Fri) 04:33:10

by Brahim

Dear Administrator:

Does the present code account for the local distortion?, such as an impurity embedded in a mean field.
I know that one needs to be able to calculate hellmann-feynman forces to perform lattice relaxation. In my case, I'm more interested in relaxing a line defect, rather than a point defect.

Your reply is highly appreciated.

Brahim