Dear all, I plotted the total potential (bare + Hartee + xc) for MgO under finite electric field applied via Berry Phase approach. This is basically example 09 in CPV/examples and I run the same calculation also using PWscf. Attached is the result. In particular the macroscopic average of the total potential is zero. Is the total scalar potential really flat under electric field applied via Berry phase or is there something wrong with what the code prints as the total potential?
I'm still trying to understand how the electric field is applied in this case , in particular how the non-periodicity of the scalar potential is avoided. Any thoughts or references are highly appreciated. Mostafa Youssef MIT
MgO_poential.pdf
Description: MgO_poential.pdf
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