[Wien] Overlapping spheres error

[Peter Blaha]

At present you have two options:

Increase the Bi sphere, but at the same time REDUCE the Se sphere, so
that there is no overlap.

Reduce the core-valence separation from -6 to -7 or so (check, which 
state produces the core leakage).

Don't ignore a leakage of 0.023 electrons/atom.

PS: In the next release there will be an option to overlap core 
densities which reach outside the sphere and then core leakage is not a 
problem anymore (but the required dstart step will cost some computer time).

Am 15.03.2010 20:07, schrieb Zhiyong Zhang:
> 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
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-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria