[DFTB-Plus-User] Identity overlap matrix

[Jacek Jakowski]

You can achieve that without any change in source following one of
these options:
(1) you need to spread your atoms sufficiently  apart. You may want to
check the cutoff in Slater-Koster table to  when the overlaps become zero
(or are close enough to zero)
(2)  You can modify your Slater-Koster files  and set all  overlap
parameters  to zero.

Of course, you can modify the code too, but I don't think it is
worth the effort.

Jacek





On Thu, Jun 23, 2022 at 2:46 PM Daniel A Lemus <dlemus at purdue.edu> wrote:

> Hello,
>
> My group is interfacing DFTB+ with our code and we need to test a specific
> scenario in which the overlap matrix is an identity matrix. Is there a way
> to achieve this through the API or a source code change?
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