[Wien] Overlapping spheres error

[Laurence Marks]

Ignore the warning message, it is only a warning and relevant only for
the initial dstart densities not the scf calculation.  Use the 2.09
values. If you increase the Bi, you will have to reduce the Se.

More important is the core density integrals which you can check
(later) in case.outputm (also look at the :NEC01 value to see if you
are losing core electrons).

On Mon, Mar 15, 2010 at 2:07 PM, Zhiyong Zhang <zyzhang at stanford.edu> wrote:
> Dear All,
>
> I am running a calculation for Bi2Se3 and got the overlapping sphere error. By default, the StructGen set all the RMT to 2.09, for both Bi and Se. The RMT of Bi resulted in leaking core electrons of ca. 0.023 and I got a warning message. I then increased the RMT for Bi to 2.3 to get rid of the leaking core electrons.
>
> When I run the lapw0 I got the following error, since the sum of the RMT is greater then the nearest neigbors.
>
> How should I fix this problem? Do I need to try and test differetn values for the RMT for the individual atoms until I satisfy the requirements? Are there a utility program in wien-2k that allows automatic adjustment of the RMT parameters?
>
> Thanks a lot!
> Zhiyong
>
>
>  'NN' - overlapping spheres
>  'NN' - RMT( 9)=2.09000 AND RMT(15)=2.30000
>  'NN' - SUMS TO 4.39000 GT NNN-DIST= 4.34299
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
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.