[Wien] optimization notes- Marks2004

[Viktor Zano]

Sorry, Prof. Marks
Can't understand the answer.


----- 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
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>

 _____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU‎
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