<div>I need somehow full answer:</div>Is "ls .min*" written in comand line?<div>What is the meaning of "*" after "min"?</div><div>Is this a way to show the hidden file or execute?</div><div>Which files to keep and which to delete?<br><br>----- Original Message -----<br>From: Laurence Marks <L-marks@northwestern.edu><br>Date: Saturday, September 17, 2011 17:15<br>Subject: Re: [Wien] optimization notes- Marks2004<br>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br><br>> Do "ls .min* " -- the file is .min_hess not case.min_hess<br>> <br>> Files with a "." in front of them often are hidden, i.e. they do not<br>> show up with a normal ls command.<br>> <br>> 2011/9/17 Viktor Zano <zanov@bgu.ac.il>:<br>> > I am running wien version 10.1 on a Intel machine (quad- core) with<br>> > operating system ubunto 10.04 LTS (the Lucid lynx).<br>> > The purpose of my calculations is relaxation of the structure (mini<br>> > positions).<br>> > Since it didn't converge, I used Prof. Marks "optimization <br>> notes": I used<br>> > lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv'<br>> > creterion: 0.005, using the command line (I didn't use the -NI <br>> switch):> min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.<br>> ><br>> > It did well and converges even bellow 2 mRy/bohr, Energy conv' <br>> < 0.000002.<br>> > Now, I want to do the same calculation but with 120 k-points <br>> in IBZ, 2<br>> > mRy/bohr, Energy conv' creterion: 0.0001. Acording <br>> to "optimization notes",<br>> > in order to use the Hessian estimate instead of the default, I <br>> have to copy<br>> > .min_hess to .minrestart and delete old case.tmpM and <br>> case.finM. The problem<br>> > is I don't have .min_hess but I have .hess. I don't have <br>> .minrestart, but<br>> > have .inm_resart_st. How can I progress (I can use the new <br>> relaxed atomic<br>> > positions, but what about the hesian?)<br>> ><br>> > _____________________________<br>> > Victor Y. Zenou<br>> > PhD student<br>> > Department of Materials Engineering<br>> > BGU‎<br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> ><br>> ><br>> <br>> <br>> <br>> -- <br>> Laurence Marks<br>> Department of Materials Science and Engineering<br>> MSE Rm 2036 Cook Hall<br>> 2220 N Campus Drive<br>> Northwestern University<br>> Evanston, IL 60208, USA<br>> Tel: (847) 491-3996 Fax: (847) 491-7820<br>> email: L-marks at northwestern dot edu<br>> Web: www.numis.northwestern.edu<br>> Research is to see what everybody else has seen, and to think what<br>> nobody else has thought<br>> Albert Szent-Gyorgi<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> </div><BR><BR> _____________________________<br>Victor Y. Zenou<br>PhD student<br>Department of Materials Engineering <br>BGU</BR></BR>‎