[QE-users] Question about parabolic correction method in Environ

[Li, Bingxin]

Dear all,

Recently I am using Environ + QE to calculate the work function of Mg(0001) surface based on slab model. I have calculate the work function of slab model  in vacuum. Now I want to calculate that in water (implicit solvent). But I have add some hydroxyl groups on the surface, which means it is necessary to do the dipole correction to obtain accurate vacuum potential. There is a parabolic correction method in Environ, which can treat the charged slab in vacuum/solvent. However, I find this method cannot do the dipole correction for the neutral slab. Can I closed PBC  term in the environment input file and do the dipole correction in the QE input? Is this parameter (Pbc: parabolic) necessary to do the implicit solvent calculation?

Could anyone understand this and help me?

Best Regards,
Bingxin
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