[CPMD-list] How to compare calculated result with reference data?

[Axel Kohlmeyer]

On Fri, 2 Feb 2007, Tengfei Luo wrote:

TL> Dear all:
TL> I'm learnning how to use CPMD. I did some wavefunction optimization of bulk 
TL> Si and wanted to check if the calculation was correct. So, I get the 
TL> Etot/atom from my calculation (-107.56eV) and compared to a reference I 
TL> found online with a value of -107.90eV using LDA. The result seem to be OK. 

please note that with CPMD you are using pseudopotentials and the total
energy depends on the construction of the pseudopotenial. 

TL> However, I found somewhere else has a value of Etot of -288.198397 hatree 
TL> (http://physics.nist.gov/PhysRefData/DFTdata/Tables/14Si.html). I'm now 
TL> confused. How should I check my calculation? I did searched the archive but 

furthermore, the part that is 'integrated out' during the 
pseudopotential generation is missing in the total energy that
you see, so you cannot compare it to all electron data.


cheers,
    axel.

TL> didn't found anything. I hope someone can help me. Thank you in advance.
TL> 
TL> Regards,
TL> 
TL> T.Luo 
TL> 
TL> _______________________________________________
TL> CPMD-list mailing list
TL> CPMD-list at cpmd.org
TL> http://cpmd.org/mailman/listinfo/cpmd-list
TL> 

-- 
=======================================================================
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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