Hello,

I want to calculate the anti-phase boundary (APB) energy at finite temperatures. I found the following steps in literature to obtain APB energy at 0 K:

1- generate the lattice such that one orientation is along the slip plane normal direction.

2- displace half the system in the specific direction

3- restrict the lateral movement of the displaced section in the slip plane. and determine periodic BC in lateral to slip plane and free boundary in

4- minimize the energy

But, has anyone have any experience in calculating APB energy at finite temperatures? I have tried different ensembles in step 4 such as "NPT with using barostat only in the direction parallel to normal to slip plane " and “temp/rescale”, but did not obtain reasonable results.

Does any one have any idea on the last step’s energy minimization at finite temperature?

Best,

Sepideh