[Pw_forum] Thanks and I need your help

[Axel Kohlmeyer]

On Sat, 4 Nov 2006, Rahmat Gunawan wrote:

RG> Dear PWscf Forum...
RG> 
RG> Halo, my name is Rahmat Gunawan, I am a first year of Postgraduate Student
RG> of Chemistry Dept. Institut Teknologi Bandung, Indonesia.

dear rahmat,

RG> My disertation research use Quantum-Espresso and XCrySDen Packet. I am
RG> beginner in this packet, but I always have problem in "input PWscf". My
RG> research area is adsorption diatomic gas molecules on graphite. The
RG> diatomic gas molecules likes: H2, F2, N2, O2 and Cl2 too.

first i would suggest you do some survey of the literature
on how accurate DFT can describe those interactions.
you may be surprised unless your project is to work on improving
functionals... 

RG> Would You like help me how entry input graphite cell in PWscf Packet? and
RG> I have another problem that in my Quantum-Espresso don't have chdens.x in
RG> /PP, so my file in PWgui can not run my input.pw

please search the mailing list archives. the following could be helpful:

http://www.democritos.it/pipermail/pw_forum/2005-November/003312.html

cheers,
   axel.

RG> 
RG> Thanks very much for PW_Forum. Success for all Quantum-Espresso user...
RG> 
RG> Sincerely Yours
RG> 
RG> 
RG> Rahmat Gunawan
RG> _______________________________________________
RG> Pw_forum mailing list
RG> Pw_forum at pwscf.org
RG> http://www.democritos.it/mailman/listinfo/pw_forum
RG> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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