QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Khattab on March 14, 2014, 05:11

Title: Transmission spectrum error
Post by: Khattab on March 14, 2014, 05:11

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

Title: Re: Transmission spectrum error
Post by: kstokbro on March 14, 2014, 23:43

This version of ATK is no longer supported, please try the latest version.

Title: Re: Transmission spectrum error
Post by: Khattab on March 15, 2014, 20:06

Quote from: kstokbro on March 14, 2014, 23:43

This version of ATK is no longer supported, please try the latest version.

Dear Dr Kstokbor
Thank you very much for your replay , but whatever the version we use i have general question i hope to replay me on them.
Q1:- If i began the calculation of transmission spectrum from the check point of the optimization if this affect the values of transmission coefficients ?? or if the optimization affect on the transmission spectrum???

Q2:- How can i relax the two probe system in order to begin the calculations on it.
Regards,
Sayed