[Wien] optimization notes- Marks2004

[Laurence Marks]

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