[Wien] Isolated Atomic Calculation - all time error

[Stefaan Cottenier]

> HOW IS IT POSSIBLE TRUST TO BULK CALCULATIONS IF THERE IS NOT CLEAR 
> SCHEME FOR CALCULATION OF ONE ATOM UNTILL NOW?

Don't start shouting...

1) There is a clear scheme (you are using it), but not all the defaults 
that are meant for normal solids work well for a highly artificial case 
as an almost empty supercell with a single free atom. You need to 
understand a bit more of the background of the method than is usually 
needed for a solid. No step-by-step scheme can subsitute for this 
understanding.

2) For a solid state code that works with crystals, a free atom *is* 
harder to calculate than a bulk solid...

Stefaan


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