[QE-users] dipfield

Asad Mahmood amahmood at phys.qau.edu.pk
Tue Nov 13 08:38:32 CET 2018


I have a hexagonal graphene(or any other) monolayer and I hydrogenate(or
flourinate, etc.) on the top surface only (single sided). Is there need to
use flag dipfield = .true ? What is benefit or disadvantage of using this
flag for optimization of L.C or bond length?
I am using 20 angstrom vacuum between two layers to avoid mutual influence.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181113/33a387e8/attachment.html>

More information about the users mailing list