[Pw_forum] Different adsorbate dipole moments from 4.3.1 and 4.0.1

[Guido Fratesi]

Replying myself to my own message...

The differences between the old and new PW/compute_dip.f90 (see function 
saw()) actually explain my apparently weird results for 4.3.1, which occur 
when there is electron charge in the region where the electric field is 
reverted.

  In the previous version 4.0.1 this was not a problem for the calculation 
of the dipole itself, but the application of such an electric field is 
probably incorrect in most cases of physical interests.

  The two lead to the same result for a well-constructed cell setup.

Guido Fratesi

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Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
Milano, Italy