Replies : 0 Last Post : May 08, 2020 (Fri) 04:33:10

492

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

 
 

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