[DFTB-Plus-User] Electric field in periodic calculations
sn
sebnenon at yahoo.fr
Wed Sep 12 17:48:42 CEST 2012
Dear DFTB users,
I am currently trying to use the external electric field for periodic
calculations.
My system is a slab normal to z direction, with a big vacuum to avoid
interactions.
I would like to apply an external electric field along z direction, and
I have some questions:
1- Do I have to set the vacuum layer to be quite infinite to be sure the
field to be constant 20 A° around the supercell's center?
2- My supercell is monoclinic. Each time I try to launch a calculation I
have the following message: "Interaction between atoms .. and .. crosses
the saw-tooth discontinuity in the electric field." whatever the
position of the supercell origin... What do I do wrong? Or is it just an
uncompatibility with monoclinic cells?
Thank you...
Sébastien Nénon
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