QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kesh on July 18, 2013, 08:41

Title: MoS2 Bandstructure
Post by: kesh on July 18, 2013, 08:41

Dear Sir,
I have been trying to calculate the bandstructure of the attached MoS2 script but the calculation seems to be running much longer (running for days) therefore I'm sure it is something I'm not doing right. I'm not particularly sure about the k-point sampling, kindly take a look and direct me.

2. I am also trying to use Ag metal as electrodes on the the MoS2 monolayer and find the I-V curve but my problem is how to add the Ag metal on the MoS2 layer. I have also attached the script of the Ag metal.

3. Also, if I am able to successfully run the calculation, can I use the script in http://quantumwise.com/forum/index.php?topic=2096.0 (http://quantumwise.com/forum/index.php?topic=2096.0) and modify it to compare the symmetry path G-M-K-G.

Thank you.

Title: Re: MoS2 Bandstructure
Post by: Carsten on July 18, 2013, 16:34

hi,
to your first question:

Quote

I'm not particularly sure about the k-point sampling, kindly take a look and direct me

the k-sampling is indeed odd. you probably want a k-grid of (nkx, nky, nkz) = (5, 1, 5) as opposed to (5, 5, 1) as in your script.

apply the following change in mos2structure.py:

Code

numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=(5, 1, 5),
    )

or use the gui.

With that change applied, i can run it in roughly 20 minutes on a single core.

hope that helps you to get started.

best regards, carsten