[gpaw-users] Energy at zero Kelvin

[Jens Jørgen Mortensen]

On Thu, 2010-02-25 at 13:59 +0200, Janne Hirvi wrote:
> Hi
> 
>  
> 
> This must be a stupid question, but I just can’t figure out reason for
> the factor of 0.5 when the energy at 0K is calculated based on the
> free energy and entropy?

See M. J. Gillian, J. Phys. 1, 689 (1989).

JJ
 
> 
> Kinetic:                 -55.22808
> 
> Potential:            +36.53691
> 
> External:              +0.00000
> 
> XC:                         +3.34185
> 
> Entropy (-ST):    -0.24298
> 
> Local:                     +0.97057
> 
> -------------------------
> 
> Free Energy:      -14.62173
> 
> Zero Kelvin:        -14.50024 (= Free Energy – 0.5*Entropy)
> 
>  
> 
>  
> 
> Thanks
> 
>  
> 
> Janne
> 
> 
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users