Hi Eugenio, I would call all of the spectra that you sent converged. It is true that they are not the same to all digits of output, but you really don't need things to be that accurate. Theoretical and experimental errors are much larger, especially in the near edge. When converging w.r.t. the SCF and FMS radius, you really only need to be sure that changes in the spectrum due to finite cluster size are small compared to the differences between theory and experiment. You can probably get by with a much smaller cluster even. Cheers, Josh Kas
On Mon, 12 Jan 2009, [email protected] wrote: > Send Ifeffit mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. SCF and FMS radius (Bruce Ravel, Feng Wang & Josh Kas) > (Eugenio Otal) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 12 Jan 2009 23:40:07 -0200 > From: "Eugenio Otal" <[email protected]> > Subject: [Ifeffit] SCF and FMS radius (Bruce Ravel, Feng Wang & Josh > Kas) > To: [email protected] > Message-ID: > <[email protected]> > Content-Type: text/plain; charset="iso-8859-1" > > Hi Bruce, Feng and Josh, > I am simulating erbium hydroxide from its crystal structure information, > what does really mean well ordered? > Of course I can?t answer you that, I hope someday would know the answer, and > for the dummies question... I see the changes only close to the edge. > I?ll read the paper deeply , and what I see in the abstract, the SCF and FMS > should converge faster. > I attach 3 packages with 3 results and its .inp files, I hope you can help > me. > Thanks in advance, euG > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090112/6e761866/attachment.html > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: ErOH_3.tar.gz > Type: application/x-gzip > Size: 461814 bytes > Desc: not available > Url : > http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090112/6e761866/attachment.gz > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: ErOH_2.tar.gz > Type: application/x-gzip > Size: 461623 bytes > Desc: not available > Url : > http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090112/6e761866/attachment-0001.gz > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: ErOH_1.tar.gz > Type: application/x-gzip > Size: 461462 bytes > Desc: not available > Url : > http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20090112/6e761866/attachment-0002.gz > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > [email protected] > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 71, Issue 10 > *************************************** > _______________________________________________ Ifeffit mailing list [email protected] http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
