[Wien] Problem of mini

[L. D. Marks]

If you are trying to do a minimization, I would strongly suggest that you
use the PORT option (in the current Wien) since this is much more robust
than the older Wien NEWT version, and in general should be several (or
more) times faster.

It is not obvious what the error is due to. The case.inM just gives
some data about parameters used in the minimization. The relevant file to
diagnose problems with mini is case.outputM. I suggest that you read this
file, change to PORT then try again. If something is still not right
attach the case.outputM file to an email.


On Mon, 26 Jul 2004 yulihua-wh at sohu.com wrote:

> Dear WIEN2k users,
>
> I got the error in mini.error file:
>   'FUNC' -  stop_ifnc_gt_ipo
> and the mini stop. I don't know what this mean.
> I use command line:
> min -NI -i 999 -j 'run_lapw -I -fc 0.05 -i 88'
>
> In case.inM:
> NEWT 0.1           #(NOSE, NEWT, BFGS, MOLD, tolf (a4,f5.2))
> 0.3 0.3 0.3 0.8    # Atom1   (NOSE, MOLD:Masse, delta t, T, nose-frequency)
> 0.3 0.3 0.3 0.8    # Atom2   (NEWT: 1,2,3:delta, 4:eta(1=MOLD))
> 0.3 0.3 0.3 0.8    # Atom3   (BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)
>
>  Sincerely,
>  Yu Lihua
>
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> Wien at zeus.theochem.tuwien.ac.at
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>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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