[Pw_forum] Thanks and I need your help

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Fri Nov 3 21:42:50 CET 2006

On Sat, 4 Nov 2006, Rahmat Gunawan wrote:

RG> Dear PWscf Forum...
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

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:



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

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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