[CPMD-list] forces, convergence and gga

[Axel Kohlmeyer]

On Mon, 5 Dec 2005, De Dobbelaere Christopher wrote:

CD> 3) In the manual, the GGA functional is mentioned. But what's the
CD> exact functional behind that GGA implemented in cpmd? Since GGA
CD> stands for Generalized-gradient-approximation, it doesnt give me any
CD> new information..

GGA stands for PW91

a.

CD> 
CD> Thanks in advance!
CD> 
CD>  
CD> 
CD> Christopher
CD> Undergrad. Student
CD> University of Antwerp
CD> 
CD>  
CD> 

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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