[Wien] WARNING in case.scf

[Laurence Marks]

I believe this occurs only with tetrahedral integration, and is not
unusual when the scf iteration is far from the self-consistent
solution. If it appears many iterations before the converged case,
ignore it (it is a warning, not an error) -- only be concerned if it
appears in the final cycle (or perhaps the one before).

2010/7/21 Marcos Veríssimo Alves <marcos.verissimo.alves at gmail.com>:
> Hi all,
> I am runnning a spin-polarized calculation and I see the following warning
> appear twice in the  case.scf file:
> :WARN : RESULT OF INTEGRATION:  487.99826; SHOULD BE:  488.00000
> Seems like it's a very small difference, and it appears only in two of 27
> scf cycles. From the net spin moment, I'd say the calculation is "going to
> the correct place", because it is approaching the result of a
> pseudopotential calculation on the same system, but I'd like to make sure
> that the parameters of my calculation are minimally adequate; any
> suggestions of parameters that would be more likely to cause this warning?
> Best regards,
> Marcos
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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.