Strucutre relaxation

[RicardoCecconello]

Dear Dr. Tadano,

My question is on the SCPH-level structure relaxation.
Once I have the .atom_disp and .umn_tensor files, how can I recover the cell shape and atomic positions at each temperature? For the positions, I suppose we simply add the components, but I can't find the right way to get the corresponding cell.

Thank you in advance.

[ttadano]

I expect the following approach works.

The original cell vector before deformation: $A = [\boldsymbol{a}_1, \boldsymbol{a}_2, \boldsymbol{a}_3]$
The cell vector after deformation: $A' = [\boldsymbol{a}'_1, \boldsymbol{a}'_2, \boldsymbol{a}'_3]$

$A' = FA$

where $F$ is defined as $F_{\mu\nu} = \delta_{\mu\nu} + u_{\mu\nu}$.

[RicardoCecconello]

Alright, thank you for the reply!