[DFTB-Plus-User] How to add point charges

Gabriele Penazzi gabriele.penazzi at bccms.uni-bremen.de
Wed Feb 27 13:25:10 CET 2013

On 02/26/2013 07:51 PM, Bhatt, Mahesh wrote:
> Hi all,
> I would like to replace a single layer of C60 (total 360 atoms) by
> their point charges obtained in geom.out.xyz from first optimization
> and then rearrange pentacene single layer to get optimize again and
> calculate the DOS of the system.
> I have input file here: The coordinates of pentacene single layer are
> 864 C and H atoms and later in electric field option I added the
> coordinates and charges of single layer of C60. When I tried to
> optimize it, I got the following error: 

Dear Mahesh,

besides the input error, be aware that you probably want to put the
excess total charge (i.e. charge different respect to neutral atom) and
not the number of electrons. In short, where you put a charge of
4.07986674 (which sounds like the total number of valence electrons in a
C atom you get from some calculation), you were probably meaning
-0.07986674, which is the excess charge in proton charge units.



> Regards
> Mahesh Bhatt
> University of Warwick
> UK
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Dr. Gabriele Penazzi
BCCMS - University of Bremen


phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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