[Pw_forum] Pressure along the z-direction of slab

[loc duong ding]

Dear Prof. Paolo Giannozzi,

Thank your for your instructions. I have silly mistake. I am using NC potential which requires higher ecutoff than PP. 


I solved the problem. 


Thank you again for your kind instructions. 


With best wishes, 

-----------------------------------------------
Dinh Loc Duong , Dr.
Sungkyunkwan Advanced Institute of Nanotechnology
Department of Energy Science
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu


>________________________________
> From: Paolo Giannozzi <giannozz at democritos.it>
>To: loc duong ding <mambom1902 at yahoo.com>; PWSCF Forum <pw_forum at pwscf.org> 
>Sent: Tuesday, November 20, 2012 1:08 AM
>Subject: Re: [Pw_forum] Pressure along the z-direction of slab
> 
>On Sun, 2012-11-18 at 19:21 -0800, loc duong ding wrote:
>
>> I am trying to cell relax a slab structure (along z axis). What I expect is the pressure along z-direction ( diagonal term in pressure tensor) should be zero.  However, I see the value is about -20 kbar. 
>
>please see points 6/10 amd 6.11 of the FAQ:
>  http://www.quantum-espresso.org/?page_id=38
>P.
>-- 
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
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