[Wien] TOT ENE

[fabella]

Hello,

I'm working on a vacancy calculation.  There are two calculations 
involved!  One for the ideal crystal and the other with the vacancy.  
The struct files are identical except the one for the vacancy an atom 
is removed.

Here is my question / problem

The Total ENE difference between the ideal crystal and the crystal with 
vacancy is not physical (over 100 Ry).  Obviously there seems to be a 
problem. (Within the crystal with vacancy calculation the relaxation 
energy is about 1.3 eV for Silicon vacancy, i think this is decent)

These are some factors related.
RKmax reduced to 6.05 (consistent for both)
WEIGHT 4.0 for vacancy / 2.0 for ideal  ( What is this "WEIGHT" factor? 
)

Other than that what could make these Energies with respect to the 
given crystals so different (over 100 Ry)?

Thank You
Wesley J Fabella