[DFTB-Plus-User] geometric optimization

[ahmed Mahmoud]

Hi,

 

I would like to ask regarding the DFTB+NEGF tool. Is it possible to
perform geometric optimization on a device under bias? How should the code be
organized in this case?

Also in general do DFTB+ has the facility that I can assign
a charge to a specific atom before calculation?

 

Thanks for your kind attention

Ahmed 		 	   		  
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