[Wien] [SPAM?] Accuracy test

[Stefaan Cottenier]

>      I am trying to find the enthalpy of formation AmBn system.  For 
> that I need the energy of AmBn, A and B system. Is this the condition, 
> I have to choose RMT for A and B.  Then does the accuracy test for 
> RKMAX and K-point.  My doubt is that first accuracy test should be 
> done AmBn and then applies those value to A and B or vice versa.  
>  Because when I tried for FeTi system, RKMAX obtained from AmBn is not 
> suitable to Fe-BCC system.  

If you want to do it really correctly, you should do the tests for all 
three systems, and then take as final RKMAX the highest one. For 
instance, imagine you find that the lowest good RKMAX turns out to be:

7.0 for system A
6.5 for system B
7.5 for system AmBn

then you have to determine your enthalpy of formation with 7.5 for all 
three compounds.

Stefaan


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