Hi Marino, I think this was part of the Vlab tutorial from summer 2006. It's linked from the QE webpage (or at least it was last time I checked).
Matteo Marino Vetuschi Zuccolini wrote: > Good morning > ... to the sunny (I hope) side of this World, > > Matteo does this example is "public"? It doesn't seems to me that it > is into the QE distribution...or I'm wrong...I'm interested to see > your method @ work. > > Thanks > > m. > > > On 31 Oct 2008, at 16:24, Matteo Cococcioni wrote: > > >> 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 >>> >>> >> <matteo.vcf>_______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > ******************************************************* > Marino Vetuschi Zuccolini > zucco at dipteris.unige.it > Researcher / Geochemist > Laboratory of Geochemistry > > DIPartimento per lo studio della TErra e delle sue RISorse - > Universit? di Genova > Tel. ++39 010 3538136 Fax. ++39 010 352169 > Corso Europa 26, 16132 - Genova - Italy > > > _______________________________________________ > 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: 304 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20081031/39cef320/attachment.vcf
