[Wien] optimization doku

[L. D. Marks]

I'm not sure I can answer you question. The philosphy to follow is:
1) .min_hess from a previous run is probably a good guess for the Hessian
to use, so copy it to .minrestart (or use a recent min_lapw which will do
this for you).
2) When you do a new run, case.finM & case.tmpM from an old run (with some
different parameters, e.g. lattice constants) are not relevant so should
be deleted.

If you are getting small forces in case.scf, the minimization has worked;
if not then you did something wrong. Sorry that I cannot answer your
specific question.

On Mon, 15 Nov 2004, Jack London wrote:

> Dear Peter and L. D. Marks
>
> I download the "Optimization notes" and read it.
> Thinking about my current work testing RKMAX in
> vicinal surface by PORT method, I have some questions
> on some files (.min_hess, .minrestart, case.tmpM and
> case.finM).
>
> Based on your "note", I should copy .min_hess to
> .minrestart then delete the old case.tmpM and
> case.finM files before I change RKMAX. But in my
> working script file, I didn't do that.
>
> The following script is a part of a series script, at
> first it calculat RKMAX=4.8, then ONLY clean the
> directory and copy 113.in1_20(RKMAX=4.92) to 113.in1,
> after that, copy 1 file to 113.in2 (to change the
> "FOR" to "TOT") and "run_lapw -p -i 99 -cc 0.0001
> -in1new 5" (without this commander, the :DIS can't
> coverge well only using min_lapw), finally, copy 2 to
> 113.in2 (to change the "TOT" to "FOR") and run
> "min_lapw" to get new structure and total energy.
>
> rm -fr 113-19.*
> rm -fr 113_*
> rm -fr 113.scf_mini
> cp 113.in1_20 113.in1
> cp 1 113.in2
> run_lapw -p -i 99 -cc 0.0001 -in1new 5
> clean -s
> save 113-20
> cp 2 113.in2
> min_lapw -j "run_lapw -p -i 99 -I -in1new 3 -fc 0.5"
> clean -s
> save 113_in20
> cp *.* /home/zhang/work/vicinal/113/hollow111/113/20/.
>
> In my case,
> 1), I didn't delete the old case.tmpM and case.finM
> before changing RKMAX.
> Do you think it will affect my result?
>
> 2), I didn't copy .min_hess to .minrestart. (min_lapw
> will do it for me). But I don't know if the .min_hess
> is still valid after I converged charge density at
> first.
>
> In one word, is my script file correct to get
> reasonable result?
>
> > http://www.wien2k.at/reg_user/textbooks/
>
> Thank you very much!
>
> zhang
>
>
>
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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
-----------------------------------------------