[DFTB-Plus-User] SK files generation and optimization

Linwei Li lw-li at mces.titech.ac.jp
Thu Feb 20 21:10:18 CET 2020


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