Siesta

  1. Bug #1630827
  2. Comment #1

Comment 1 for bug 1630827

Revision history for this message
Nick Papior (nickpapior) wrote :

Thanks for the report.

First, this always turns on the dipole-correction when there is a user-defined E-field.
This is required for the correct physics.
So as for physical correctness there is no problem.

However, this was not the case for previous siesta versions (4.0 and before).
See https://bugs.launchpad.net/siesta/+bug/1593725

I have attached a patch that defaults to true, but allows the user to specify false.
In the latter case siesta prints an error:

efield: WARNING!
efield: SlabDipoleCorrection is .false. with an external efield.
efield: For correct physics SlabDipoleCorrection should be .true.
efield: This is only for backwards compatibility!