My Community

Hello, I recently ran some computations to determine the piezoelectric coefficients for four compounds. Two of them were rhombohedral (space group R32) and the other two were orthorhombic (sg Imm2). The tensor for a rhombohedral compound should be

d11 -d11 0 d14 0 0
0 0 0 -d14 0 -2*d11
0 0 0 0 0 0

The tensors I computed however, looks like

d11 -d11 0 d14 0 0
0 0 0 -d14 0 -d11
0 0 0 0 0 0

It seems as though there is a factor of 2 missing. Is there a way to correct this? The Imm2 tensors came out correct.

Thank you for any assistance.

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP