[Wien] optimization notes- Marks2004

[Viktor Zano]

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
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