QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: prometheus on December 25, 2009, 04:28

Title: Why there is no dip at E=0?
Post by: prometheus on December 25, 2009, 04:28

Dear ATK users:
I want to simulate the results given in the paper Phys.Rev.Lett.93,136404(2004) by using ATK. I got the  conductance for C-LC externally doped by a single O atom(my_result.png). Comparing with the result(result.png) given in above paper, there is no dip at point E=0 in my result.
Can you please give me an idea on this question!

Title: Re: Why there is no dip at E=0?
Post by: zh on December 25, 2009, 15:52

To reproduce the theoretical results published in literature, it is not a easy thing because  sometimes a simulation parameter or step that seems trivial could also give surprising results. First, one had better adopt the same parameters and geometry structure with those given in literature as  possible. If these calculation setups were not listed completely in literature, usually one had better try more cases.  If the worst thing happens, the best way is to communicate with the corresponding author of literature.

Did you try different basis set and size of k-point sampling?