[Pw_forum] About lattice parameter

[Axel Kohlmeyer]

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
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If you make something idiot-proof, the universe creates a better idiot.