[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
>


More information about the DFTB-Plus-User mailing list