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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110918/a352a7a3/attachment.htm>