Dear Matteo
In your example of cacualating U of Fe ,with your method ,you get the
file U_bcc8 , the file's content is as following :
8 2.23515829445925
64 2.76703414230193
96 2.79787678572939
96 2.79787678572939
144 2.81842571395673
96 2.79787678572939
144 2.81842571395673
144 2.81842571395673
216 2.83209352287300
I know the second column is the U of cacualating ,but I don't know the first
column symbolized , is it the numbers of atoms in the suppercell ? Can you tell
me ?
Qianjin Wang
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