[Pw_forum] how to add barrier potentials

[Stefano Baroni]

Dear Fan Yang: there used to be an option in the past to add an  
arbitrary external potential. Not sure what the situation is now, but  
somebody can chip in on this issue. Stay tuned. SB

On Sep 28, 2008, at 5:01 AM, Fan Yang wrote:

>
>  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
> *******************************************
> 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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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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