[Pw_forum] about U

wangqj1 wangqj1 at 126.com
Fri Oct 31 15:12:39 CET 2008


 
 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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