[Wien] (2) Negative strain ...

[Stefaan Cottenier]

>Adapting RKMax for GaP such that a larger basis set 
>is used there as well, will lead you to ... an even more negative result.
>
Upps, just the opposite: Etot(GaP) will be more negative at a larger 
basis set, such that due to the preceding minus sign the strain energy 
becomes at least less negative (and perhaps positive). So it could be 
the solution of your problem.

>>Estr = Etot(GaP:B) - (1-x)*Etot(GaP) - x*Etot(BP),
>>    
>>


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