In the output one finds lines like:
number of electron 791.9932274 magnetization
augmentation part 517.2524599 magnetization
what is the "augmentation part"? what is the correct value for this quantity?
augmentation part
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Charles W. Bauschlicher
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augmentation part
Last edited by Charles W. Bauschlicher on Fri Apr 21, 2006 9:55 pm, edited 1 time in total.
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augmentation part
he concept of the augementation charge is discussed in the standard papers on US-pseudopotentials and VASP
like
Kresse , Hafner J.Phys Cond Mat. 6, 8245 (1994)
Kresse,Hafner , PRB49, 14251 (1994)
Furthmueller, Hafner,Kresse, PRB50,15606 (1994)
or Vanderbilt, PRB41, 7892 (1990) (US-PPs, in general)
like
Kresse , Hafner J.Phys Cond Mat. 6, 8245 (1994)
Kresse,Hafner , PRB49, 14251 (1994)
Furthmueller, Hafner,Kresse, PRB50,15606 (1994)
or Vanderbilt, PRB41, 7892 (1990) (US-PPs, in general)
Last edited by admin on Wed Apr 26, 2006 11:58 am, edited 1 time in total.