Messages

1

General Questions and Answers / Re: Nanoribbons

« on: June 28, 2020, 17:54 »

I believe I can create nanoribbon if I repeat a structure in the z direction. But in an article, how can I explain that I created the nanoribbon by the nanosheet plugin?

2

General Questions and Answers / Re: Device Tools

« on: March 30, 2020, 16:06 »

Thank you.

3

General Questions and Answers / Device Tools

« on: March 25, 2020, 20:21 »

Hi. Could you please help me to obtain a device from attached file? I could not create a device because all of device tools components are inactive. What should I do?
(The file was obtained from a different forum).

4

General Questions and Answers / Nanotube with tube wrapper

« on: March 25, 2020, 07:39 »

Hi.

https://forum.quantumatk.com/index.php?topic=1535.0
This topic claims that tube wrapper extension of ATK 2012 has errors. Did you fix it? I am using 2017.1 version.  Does 2017.1 version of tube wrappers have errors? When I build a nanotube from simple monoclinic, should I transform it orthorombic supercell?

5

General Questions and Answers / Re: Making a Device for MoS2

« on: March 24, 2020, 17:11 »

How can I make a nanotube from simple monoclinic structure?

6

General Questions and Answers / Porphyrin Nanotube

« on: March 21, 2020, 19:42 »

Hello. Does anyone know how can be built porphyrin nanotube using ATK-VNL?

7

Scripts, Tutorials and Applications / Re: Remote SLURM

« on: August 25, 2019, 11:19 »

Virtual NanoLab 2017.1

8

General Questions and Answers / Re: ATK output file netCDF

« on: August 18, 2019, 09:57 »

Dear ATK user, I think this page helps you: https://forum.quantumatk.com/index.php?topic=251.msg1440#msg1440
And maybe this https://lists.quantum-espresso.org/pipermail/users/2017-February/037394.html

9

Scripts, Tutorials and Applications / Remote SLURM

« on: August 17, 2019, 22:17 »

Hi, I want to send a SLURM  file to my HPC account via ATK job manager. But it does not connect to the account. Could you help me to connect to my HPC account? My settings have been attached. Thank  you.

10

General Questions and Answers / Re: Conductivity

« on: March 24, 2018, 21:32 »

"Quantum conductance, not conductivity. The conductance is what ATK gives you, from a transport calculation. To compute conductivity (which can be defined also for a chain, but it will not include the area A, it's just "R/L") you also need to include all kinds of scattering mechanisms (i.e. phonons etc)."  Anders Blom

11

General Questions and Answers / Re: Conductivity

« on: March 23, 2018, 12:28 »

This definition is an assumption. And it does not belong to me. Interstingly, lecturers for 2d nano structures and also ATK are using conductance instead of conductivity. I think, we may be should not convert conductance to conductivity for 2d. And you will ask, Petr, why we shouldn't.

12

General Questions and Answers / Re: Calculating hole densities (carrier concentration)

« on: March 22, 2018, 09:00 »

Hi, from the page  at the link, I did not understand how we find hole density?

13

General Questions and Answers / Conductivity

« on: March 22, 2018, 08:55 »

H,
For 3D calculations, conductivity=conductance*length/area and its unit=Siemens/nm (cm). For 2D conductivity=conductance*length/width. Then what should the unit of 2D material be?

14

General Questions and Answers / Activation Energy and NEGF

« on: March 19, 2018, 02:40 »

Hi.
I think, NEGF method does not show maxima related to charge carriers overcoming the activation energy barrier and participate in the electrical conductivity graph. Am I right?

15

General Questions and Answers / Device DOS

« on: March 15, 2018, 10:28 »

Hi,
Device DOS calculated with GGA has spin up an down parts. Where did they come from in spite of not using SGGA?