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Hi Viktor,<br>
<br>
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
(<a class="moz-txt-link-freetext" href="http://unix.t-a-y-l-o-r.com/USwild.html">http://unix.t-a-y-l-o-r.com/USwild.html</a>). 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.<br>
<br>
Good luck,<br>
<br>
Gavin<br>
<br>
On 9/18/2011 10:11 AM, Viktor Zano wrote:
<blockquote cite="mid:f63fb01a85bf1.4e760a0a@bgu.ac.il" type="cite">
<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 <a class="moz-txt-link-rfc2396E" href="mailto:L-marks@northwestern.edu"><L-marks@northwestern.edu></a><br>
Date: Saturday, September 17, 2011 17:15<br>
Subject: Re: [Wien] optimization notes- Marks2004<br>
To: A Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><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 <a class="moz-txt-link-rfc2396E" href="mailto:zanov@bgu.ac.il"><zanov@bgu.ac.il></a>:<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>
> > <a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> >
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><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: <a class="moz-txt-link-abbreviated" href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><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>
> <a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> </div>
<br>
<br>
_____________________________<br>
Victor Y. Zenou<br>
PhD student<br>
Department of Materials Engineering <br>
BGU<br>
<br>
‎
<br>
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<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
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