[DFTB-Plus-User] Forces in DFTB+

[maryam soleymani]

Dear Developer, 

As I mentioned in my previous emails, I want to add the Current-Induced Force (the force on iAtom) in the getGradients() routin. 
my comments are: 

iAtom=18 
open (unit = 1,file="data.force") 
do ih=1,iAtom 
read(1,*) CIF(ih,1),CIF(ih,2),CIF(ih,3) 
end do 
close(1) 

derivs(:,:) = derivs + tmpDerivs + CIF 

Are the comments correct for the study of atomic dynamics? 
In this way, I have some problems with the convergence of SCC and forces. 

Best regards, 
Maryam . 


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