[Wien] Problems of HCP Tb (The fifth time)

[Laurence Marks]

On Tue, Feb 2, 2010 at 8:56 AM, Stefaan Cottenier
<Stefaan.Cottenier at ugent.be> wrote:
>
> Yes, that sounds familiar -- unfortunately. As far as I remember, there
> was no clear clue. Playing around with different dmat occupations
> sometimes results in something that works. Also, try to reduce your
> mixing value (if still relevant with the new mixer) before doing the
> -orbc run (that can prevent the electron from jumping back, and then
> your frozen potential is less exotic for the subsequent -orb run then it
> is now). This is far from systematic advice, I know...
>

With the new mixer, reducing the mixing value is NOT relevant. If you
feel that you need to use smaller mixing, use PRATT.

N.B., this sounds to me like a case where the physical problem is
badly posed with the flavor of DFT that you are using, so you should
think about something like LDA/GGA+U or a hybrid -- if this is a
better model of the physics (it might not be).

> Stefaan
>
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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.