[Wien] enthalpy and RMt

[Stefaan Cottenier]

>   if I want to caculate the enthalpy of formation of a compound AB :
>   DH= Etot(AB)(solid)-Etot(A)(solid)-E(B)(solid)
>   my questions is if i could change the RMt of the element A and B   
> in theire solid stats (pur) or  i must save the same Rmt used in the  
>  compounds AB?

The same. When comparing energies for different solids, all parameters  
that can be kept identical (R0, Rmt, RKmax, Gmax, ...) should be kept  
the same. (The k-mesh can vary, but should be similarly dense -- which  
is not a problem at all if it is converged).

Stefaan

Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm