I'm trying to explore the electronic properties of ?U-Fe-Si?intermetalic compound. Can I use Magnetic susceptibility measurments of that intermetalic to find LDA+U parameters (U,J)?
----- Original Message ----- From: Viktor Zano <za...@bgu.ac.il> Date: Sunday, September 18, 2011 21:46 Subject: Re: [Wien] optimization notes- Marks2004 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > Dear Gavin > Thanks for your help!!! > > > ----- Original Message ----- > From: Gavin Abo <gsabo at crimson.ua.edu> > Date: Sunday, September 18, 2011 18:54 > Subject: Re: [Wien] optimization notes- Marks2004 > To: A Mailing list for WIEN2k users > <wien at zeus.theochem.tuwien.ac.at> > > Hi Viktor, > > > > Yes, enter "ls .min*" in the command line in the directory > where > > you > > believe .min_hess is to see it.? It doesn't execute, "ls" > > gives a file > > listing.? Files that start with dot (.) are hidden (with > > just "ls").? > > You should see all of them with the command "ls -a" (-a stands > > for all > > files).? However, the "ls .min*" confines the > > listing.? The "*" is a > > wildcard (http://unix.t-a-y-l-o-r.com/USwild.html).? > > Basically, it says > > show all.? In this case (.min*), it shows all files that > > start with > > ".min" like ".min_hess" and ".minrestart " if they exist.? > > I don't know > > what files you need to keep and delete, but hope this helps. > > > > Good luck, > > > > Gavin > > > > On 9/18/2011 10:11 AM, Viktor Zano wrote: > > > I need somehow full answer: > > > Is "ls .min*" written in comand line? > > > What is the meaning of "*" after "min"? > > > Is this a way to show the hidden file or execute? > > > Which files to keep and which to delete? > > > > > > ----- Original Message ----- > > > From: Laurence Marks <L-marks at northwestern.edu> > > > Date: Saturday, September 17, 2011 17:15 > > > Subject: Re: [Wien] optimization notes- Marks2004 > > > To: A Mailing list for WIEN2k users > > <wien at zeus.theochem.tuwien.ac.at>> > > > > Do "ls .min* " -- the file is .min_hess not case.min_hess > > > > > > > > Files with a "." in front of them often are hidden, i.e. > > they do not > > > > show up with a normal ls command. > > > > > > > > 2011/9/17 Viktor Zano <zanov at bgu.ac.il>: > > > > > I am running wien version 10.1 on a Intel machine (quad- > > core) with > > > > > operating system ubunto 10.04 LTS (the Lucid lynx). > > > > > The purpose of my calculations is relaxation of the > > structure (mini > > > > > positions). > > > > > Since it didn't converge, I used Prof. Marks "optimization > > > > notes": I used > > > > > lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, > > Energy conv' > > > > > creterion: 0.005, using the command line (I didn't use > the > > -NI > > > > switch):> min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'. > > > > > > > > > > It did well and converges even bellow 2 mRy/bohr, Energy conv' > > > > < 0.000002. > > > > > Now, I want to do the same calculation but with 120 k-points > > > > in IBZ, 2 > > > > > mRy/bohr, Energy conv' creterion: 0.0001. Acording > > > > to "optimization notes", > > > > > in order to use the Hessian estimate instead of the > > default, I > > > > have to copy > > > > > .min_hess to .minrestart and delete old case.tmpM and > > > > case.finM. The problem > > > > > is I don't have .min_hess but I have .hess. I don't have > > > > .minrestart, but > > > > > have .inm_resart_st. How can I progress (I can use the new > > > > relaxed? atomic > > > > > positions, but what about the hesian?) > > > > > > > > > > _____________________________ > > > > > Victor Y. Zenou > > > > > PhD student > > > > > Department of Materials Engineering > > > > > BGU? > > > > > _______________________________________________ > > > > > Wien mailing list > > > > > Wien at zeus.theochem.tuwien.ac.at > > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > > > > > > > > > > > > > > > > > > > -- > > > > Laurence Marks > > > > Department of Materials Science and Engineering > > > > MSE Rm 2036 Cook Hall > > > > 2220 N Campus Drive > > > > Northwestern University > > > > Evanston, IL 60208, USA > > > > Tel: (847) 491-3996 Fax: (847) 491-7820 > > > > email: L-marks at northwestern dot edu > > > > Web: www.numis.northwestern.edu > > > > Research is to see what everybody else has seen, and to > > think what > > > > nobody else has thought > > > > Albert Szent-Gyorgi > > > > _______________________________________________ > > > > Wien mailing list > > > > Wien at zeus.theochem.tuwien.ac.at > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > > > > > > _____________________________ > > > Victor Y. Zenou > > > PhD student > > > Department of Materials Engineering > > > BGU > > > > > > ? > > > > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien at zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > ?_____________________________ > Victor Y. Zenou > PhD student > Department of Materials Engineering > BGU? > _____________________________ Victor Y. Zenou PhD student Department of Materials Engineering BGU? -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110922/c3a30c38/attachment.htm>
