[Wien] k-point and "closed shell atoms" in atomic energy calculation

[lin zhou]

Dear all:

   According to the FAQ, when we calculate atomic energy within FLAPW, we should use only 1 k-point. I just can't understand this. I think if we calculate total bulk energy with 1000 k-points (for example), we should use identical k points for the calculation of atomic energy.

 

   The FAQ also told us for non-closed shell atoms, we should use spinpolarization. I wonder if the "closed shell atoms" is just confined to Inert atoms such as Ne, Ar etc?

 

best regards




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