Hi,
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.
_______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users