Dear All
I want to calculate some parameters like transmission spectrum and density of state for a two probe system by ATK, i carried optimization on gaussian 09 then, i calculate the transmission spectrum and DOS by ATK and i get the normal termination, when i want to optimize the structure by ATK in order to relax the structure and began the calculation from the check point file of the optimization i get different curve for DOS than the 1st curve of DOS, for transmission spectrum the values of all transmission coefficients is zero which also different than the 1st curve. My questions are:-
1- If the optimization affect on the values of DOS and Transmission spectrum ?
2- How can i relax the system on ATK??
Note:- i use version 2008.10 of ATK
Regards,
Sayed