Dear Qianjin yes it is the number of atoms in the supercell.
Matteo wangqj1 wrote: > 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 > > > > ????????10????,???????????? <http://www.yeah.net> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- A non-text attachment was scrubbed... Name: matteo.vcf Type: text/x-vcard Size: 294 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20081031/7b17a41e/attachment.vcf
