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

Tengfei Luo luotengf at msu.edu
Fri Feb 2 20:53:35 CET 2007


Dear all:
I'm learnning how to use CPMD. I did some wavefunction optimization of bulk 
Si and wanted to check if the calculation was correct. So, I get the 
Etot/atom from my calculation (-107.56eV) and compared to a reference I 
found online with a value of -107.90eV using LDA. The result seem to be OK. 
However, I found somewhere else has a value of Etot of -288.198397 hatree 
(http://physics.nist.gov/PhysRefData/DFTdata/Tables/14Si.html). I'm now 
confused. How should I check my calculation? I did searched the archive but 
didn't found anything. I hope someone can help me. Thank you in advance.

Regards,

T.Luo 




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