Hi mverstra,

Thanks.

The matrices are not symmetric in my results:

Effective charges, in cartesian coordinates,

(from phonon response)

if specified in the inputs, asr has been imposed

j1 j2 matrix element

dir pert dir pert real part imaginary part

1 22 1 1 5.1976623311 0.0000000000

2 22 1 1 0.1544269535 0.0000000000

3 22 1 1 0.1961986587 0.0000000000

1 22 2 1 0.0189906052 0.0000000000

2 22 2 1 4.9664438720 0.0000000000

3 22 2 1 -0.8812701513 0.0000000000

1 22 3 1 0.2494595460 0.0000000000

2 22 3 1 -0.7277099824 0.0000000000

3 22 3 1 3.4949936545 0.0000000000

(…),

Thus, Z*_Bi1 = 5.1976623311 0.0189906052 0.2494595460

0.1544269535 4.9664438720 -0.7277099824

0.1961986587 -0.8812701513 3.4949936545

Effective charges, in cartesian coordinates,

(from electric field response)

if specified in the inputs, asr has been imposed

j1 j2 matrix element

dir pert dir pert real part imaginary part

1 1 1 22 5.1976630586 0.0000000000

2 1 1 22 0.0189836550 0.0000000000

3 1 1 22 0.2494692469 0.0000000000

(…)

1 1 2 22 0.1544188192 0.0000000000

2 1 2 22 4.9664641468 0.0000000000

3 1 2 22 -0.7276831295 0.0000000000

(…)

1 1 3 22 0.1962104405 0.0000000000

2 1 3 22 -0.8812975291 0.0000000000

3 1 3 22 3.4949886509 0.0000000000

(…),

Thus, Z*_Bi1 = 5.1976630586 0.1544188192 0.1962104405

0.0189836550 4.9664641468 -0.8812975291

0.2494692469 -0.7276831295 3.4949886509

Here, I show the tensor for the first atom Z*_Bi1, we can see that the tensor from phonon response is formally a transpose of the tensor from electric field response. So, I want to ask which is the correct format.

Best regards,

Yali