QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Khattab on March 17, 2014, 10:34

Title: Relaxation question
Post by: Khattab on March 17, 2014, 10:34

Dear All,
How can i relax my two probe system before starting calculations on it.
Regards,
Sayed

Title: Re: Relaxation question
Post by: zh on March 20, 2014, 07:45

Please  check the discussion in the following thread:
http://quantumwise.com/forum/index.php?topic=2698.0

Title: Re: Relaxation question
Post by: Khattab on March 26, 2014, 14:34

Merry thanks for you.
Kind Regards,
Sayed

Title: Re: Relaxation question
Post by: Khattab on March 26, 2014, 14:52

Dear Dr Zh,
the molecules i worked on it i firstly optimize them through G09, then i put the molecule between two electrodes as indicated in the ATK tutorials, in this case if i need to optimize tow probe system ( optimization is time consuming process )
Note i want to calculate parameters like, transmission spectrum, density of sates and current.
Kind regards,
Sayed