[Pw_forum] The format of Born effective charge in ph.x output file

[liyincumt at gmail.com]

Dear QE community,

Since born effective charge is a tensor, I just want to make it clear what the row denotes and the column denotes in the ouput file of ph.x.
For example, my ph.x result is shown below.
          Effective charges (d Force / dE) in cartesian axis

           atom      1   N  
      Ex  (       -0.89690        0.08772        0.32344 )
      Ey  (       -0.04263       -0.81235        0.02970 )
      Ez  (        0.16703       -0.04157       -0.71689 )

As I understand from the output, the row should denote the axis direction of atom displacement, and each column should denote the change of force along a given axis direction. Therefore, if Zxy should equal -0.04263. Is this true?

Best Regards,
Yin



Dr. Yin Li 
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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