[Wien] question on the mini program

[L. D. Marks]

The best you can do is write some code to create an estimate of the 
Hessian yourself (using a BFGS method with a curvature safegaurd), then 
create the Cholesky factors and write this to .minrestart and run. There 
is no canned code in Wien2k for this, although it's not too hard.

On Thu, 6 Apr 2006, Lyudmila Dobysheva wrote:

> Dear WIEN people,
>
> I have done some stages of minimization changing the atomic coordinates by
> hand, without using the min_lapw script.
> So, I have N sets of files: case_N.scf, case_N.struct and case_N.clm
> Now I'd like to start the minimization with min_lapw.
>
> Can I do it in such a way that the program uses the information which I have
> already and makes the next step taking into account all the previous steps?
>
> Best regards
>  Lyudmila Dobysheva
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Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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