DipoleCorrection is always true for slab
| Affects | Status | Importance | Assigned to | Milestone | |
|---|---|---|---|---|---|
| Siesta |
Fix Released
|
Wishlist
|
Nick Papior | ||
| 4.0 |
Fix Released
|
Wishlist
|
Nick Papior | ||
| 4.1 |
Fix Released
|
Wishlist
|
Nick Papior | ||
Bug Description
if ( nbcell == 2 ) then
! Note that we enable the correction if there is an
! external field
& .false.)
if (acting_efield .and. (.not. dipole_correction)) then
if (ionode) write(6,'(/,(a))')
. 'efield: SlabDipoleCorre
. 'efield: when an external electric field is applied.',
. 'efield: For backward compatibility, set if to .false.'
endif
else
end if
This code in m_efield.F always use True to overwrite the dipole_correction, no matter what user set, making it impossible to set it to false.
Version 4.1
| description: | updated |
| summary: |
- DipoleCorrection not working for slab + DipoleCorrection is always true for slab |
| description: | updated |
| Nick Papior (nickpapior) wrote | #1 |
| Changed in siesta: | |
| status: | New → Triaged |
| importance: | Undecided → Wishlist |
| Nick Papior (nickpapior) wrote | #2 |
| Chao Lian (charleslian) wrote | #3 |
| Nick Papior (nickpapior) wrote | #4 |
| no longer affects: | siesta/trunk |
| Changed in siesta: | |
| milestone: | none → 4.0.1 |
| Changed in siesta: | |
| status: | Fix Committed → Fix Released |
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:/
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: SlabDipoleCorre
efield: For correct physics SlabDipoleCorre
efield: This is only for backwards compatibility!