[Wien] optimization notes- Marks2004

[Gavin Abo]

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

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