[DFTB-Plus-User] SK files generation and optimization
Linwei Li
lw-li at mces.titech.ac.jp
Sat Mar 14 09:31:35 CET 2020
Dear users and developers,
Sorry to bump this again. Since SKGEN is not available, is there any
similar SK file generator?
Sincerely,
Linwei
On 2/21/2020 5:10 AM, Linwei Li wrote:
> Dear users and developers,
>
> I'm planning to use DFTB+ on amorphous semiconductors simulations.
> However, there is no available parameters for some of the element
> (i.e. for IGZO systems). To generate essential parameter sets, I
> downloaded SKPAR. But when I'm trying the Si example, I find that
> there is code missing for skgen command.
>
> I have also searched for relative topics from previous email
> conversations, I find in one of the reply, Dr. Bálint said the
> parametrization tools will be included in future update of DFTB+ code.
> While according to the time when this conversation took place, the
> DFTB+ version was 19.1, during cmake compilation of the newly
> downloaded DFTB+ I noticed that the version has been updated to 19.2
> (although the webpage still says 19.1 is the current version), but I
> didn't find any module correlates to parametrization.
>
> Sincerely,
>
> Linwei
>
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