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> -- ======================================================================= 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.
