[Wien] Iterative diagonalization in SCF cycles

[Laurence Marks]

I meant do just ONE non-iterative cycle (which may take a long time)
using a converged problem -- it will continue from the previous
calculation.

I doubt that it hides anything from ELNES

On Thu, Mar 18, 2010 at 2:50 PM,  <msoumeli at physics.auth.gr> wrote:
> If i do a full diagonalization after the iterative one will it continue from
> the previous calculation?
> Will it converge easier or will it be the same time consuming as before?
> Or perhaps you mean do at the end a full diagonalization with fewer
> itterations?
>
> My question is if iterative diagonalization compared to full diagonalization
> hides information from the ELNES spectra that I study afterwords.
>
> Thank you for your reply.
>
> M.Soumelidou
>
>
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-- 
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
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.