[DFTB-Plus-User] point charges

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon May 27 09:49:57 CEST 2013


Hi,

>
> The modified point charges are:
> 
> ElectricField = {
> PointCharges = {
> CoordsAndCharges = {
> 3.3   -1.2   0.9   9.2
> 5.2   -3.4   5.6   -3.3
> }
> }
> }
> 
> Now, the point charges look like far from H atom. Please let me know the cause for still SCC unconvergence.

Still, your unshielded charges are **huge**. Setting them to 0.1 and
-0.1 makes things converge.

Also note, that setting a k-point-sampling

1 0 0
0 1 0
0 0 1
0.1 0.1 0.1

is somewhat strange. You wouldn't obtain much better quality than pure
Gamma point sampling, but it would take longer (using complex numbers
instead of real ones for the diagonalization) and the symmetry of your
forces would be eventually incorrect.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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