[QE-users] Dipole coordinates in the *out and *xml files

[Menglin Zhu]

Dear All,

I have a question about the coordinate convention of `electronicDipole` and `ionicDipole` in the QE XML output for finite electric field calculations.

When I compare the XML values against the dipoles printed in `pw.out`, I observe that:
- the `Electronic Dipole on Cartesian axes` in `pw.out` does not match the raw XML `electronicDipole` directly, but it does match after a basis transformation;
- the `Ionic Dipole on Cartesian axes` in `pw.out` is numerically identical to the raw XML `ionicDipole`.

So I would like to ask: in the QE XML output, what coordinate system are `electronicDipole` and `ionicDipole` supposed to be in? Are both intended to be Cartesian, both crystal/lattice-axis components, or do they follow different conventions? Right now, it seems like the  `electronicDipole` are in crystal coordinates while the `ionicDipole` are in Cartesian.

Thanks for your information.

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