Effect of auxiliary supercell number on polarization value
Asked by
Hamed Attariani
Hello all,
We just started working with Siesta and we are trying to calculate the piezoelectric coefficient of a bulk material through straining the lattice. But the calculated piezoelectric coefficient is way off! Siesta will calculate the macroscopic polarization through Berry phase approach and based on the manual it performs a surface integration. I was wondering that this integration performs over the "unit cell surface" or also include the "auxiliary supercells"?
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