[CPMD-list] About CELL keyword

[Axel Kohlmeyer]

On Thu, 22 May 2008, oulihui666 wrote:

LO> Hi All,
LO> 

hi!
 
[...]

LO>    SYMMETRY
LO>     4
LO> 
LO>    CELL
LO>     5.549    1    2.979     -0.5  0.0  0.0 
LO> 

[...]

LO> a=5.549, b/a=1, c/a=2.979, cos(alpha)=-0.5, cos(beta)=0, 
LO> cos(gamm)=0. However, when I calculated, displayed an error, It 
LO> displayed as follows: SUPERCELL DOES NOT MATCH SYMMETRY. I am 
LO> confused, andhope to obtain your help, any suggestion is 
LO> appreciated.

you are not quoting _all_ of the error output and the part that 
you left out should have told you _exactly_ how to specify a 
hexagonal cell. yours has the wrong orientation. for details
see sysin.F 

cheers,
   axel.


LO> 
LO>  
LO> 
LO> Thank you in advance
LO> 
LO> Best wishes
LO> 
LO> Lihui Ou
LO> 
LO>  
LO> 
LO>  
LO>  
LO>  
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.