[Wien] Iterative diagonalization in SCF cycles

[Laurence Marks]

I misread your email. The iterative method is accurate; at most check
at the end with a full diagonalization.

On Thu, Mar 18, 2010 at 2:34 AM,  <msoumeli at physics.auth.gr> wrote:
> Dear Wien2k users,
>
> I am running wien version WIEN2k_09.2. I am studying semiconductors
> (nitrides) and using TELNES.2. During the SCF cycles I often come up to QTL
> B value problems.
> I have tried changing RmtKmax, k points, E max, Energy cut-off. I am also
> doing core hole approaches and my problem is that the scf cycles take many
> weeks in order to converge or others do not converge at all. when i tried
> iterative diagonalization in a case  that had previously failed, it
> converged in a day.
>
> My question is if iterative diagonalization in scf cycle affects the
> accuracy? Are there any restrictions in its use? Will it give the same
> results with full diagonalization or not?
>
> Thank you in advance.
>
> 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.