[DFTB-Plus-User] basis in waveplot

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Oct 21 14:26:01 CEST 2010


Dear Vladimir,

> I would like to visualize total charge density at Al surface. My problem is
> that there is no file containing the appropriate wave
> function coefficient definitions for Al atom. Can you provide more
> information about derivation cutoff for the wave function, exponents and
> coefficients?

 Yes, for the cutoff, I usually take the half of the table length for
the SK-integrals (multiply the 2 numbers in the first line of the
homonuclear SK-files and divide it by 2, this is the cutoff in atomic
units). The coefficients and the exponents are something you can not
derive, you must store them, when the SK-files are generated. For the
sets related to BCCMS, I provide the appropriate files on the waveplot
homepage. For the matsci set, you find it before the documentation block
(you must look for the wavefuntcions coefficients). If you get funny
pictures, transpose their coefficient array, as some program spits out
those numbers with opposite ordering.

  I hope this helps.

    Best regards,

  Bálint

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


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 262 bytes
Desc: OpenPGP digital signature
Url : http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20101021/16159124/attachment.pgp 


More information about the DFTB-Plus-User mailing list