[CP2K-user] Reference point in periodic xTB dipole moment?

[Udo Schmitt]

Hi there,

would it be possible to also (screen) output the reference point used for 
the dipole moment computation in the xTB module (as e.g. in the GPW/GAPW 
case)? Currently it is not 100% clear to me what default value is getting 
employed.


 



*TB_DIPOLE| Dipole type                                   periodic (Berry 
phase) TB_DIPOLE| Moment [a.u.]          -0.96416065      -6.57129524      
-5.61317653 TB_DIPOLE| Moment [Debye]         -2.45065171     
-16.70256489     -14.26727028 TB_DIPOLE| Derivative [a.u.]      
-0.00037444      -0.00034173       0.00033446*
Thanks!
Udo

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