[Pw_forum] how to add barrier potentials

[Fan Yang]

 Dear PWscf-users,

I'd like to restrict the water molecules within a given distance from the Metal surface, namely, preventing water molecules from leaking out of the interface slab. According to some literatures, confining potentials (usually parabolic barrier potentials) should be applied, does anyone know how to realize it in PWscf?

Thanks & Best Regards,
Fan Yang
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Fan Yang
PH.D Candidate in Electrochemistry
College of Chemistry and Molecular Science
Wuhan University, 430072, Hubei Province, China
E-mail:shrek_826 at yahoo.com.cn
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