On Wed, 23 Apr 2008, oulihui666 wrote: LO> Dear pwscf users,
LO> lattice parameters during the calculation? In my opinion, using LO> experimental lattice parameters should be more appropriate. Any LO> suggestion will be appreciated. if you use a lattice parameter that is not consistent with the theoretical method you are using, you calculate a strained surface. do you think this will give a better result? cheers, axel. LO> LO> Thank you in advance LO> best wishes LO> Lihui Ou LO> LO> LO> -- LO> LO> ====================================== LO> Lihui Ou LO> PH.D Candidate in Electrochemistry LO> College of Chemistry and Molecular Science LO> Wuhan University,430072,Hubei Province,China LO> E-mail:oulihui666 at 126.com LO> ====================================== -- ======================================================================= 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.
