Topics

1

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).

2

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?

3

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?

4

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.

5

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?

6

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?

7

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?

8

General Questions and Answers / Nanoribbons

« on: March 11, 2018, 21:22 »

Hi.
When I made a nanostructure with nanosheet plugin, if its width less than 50 nm, is it still nanosheet? Or, should I called it as a nanoribbon?

When I made a nanostructure with nanoribbon plugin, if its width more than 50 nm, what should it be?

9

General Questions and Answers / K-Points and Repetitions

« on: February 17, 2018, 01:24 »

Hi. I am investigating different shapes of nanosheets like 3,5,7 times in B and 3,5,7 times in C directions.
I know this knowledge from siesta lessons:
"Since for unit cells of different shapes it is not possible to choose exactly
the same k-point sampling, a usual strategy is to try and maintain the
same density of k-points".
Then I used same density of k points instead of k-point samplings for all structures. Now I concern about repetitions of nanosheet plugin. Am I free for choosing chiral vectors at nanosheet plugin?

10

General Questions and Answers / Cell structures of nanosheets

« on: February 9, 2018, 08:29 »

Hi. I noticed that your graphene or MoS₂ nanosheet samples did not convert hexagonal lattice. I think they should be convert to their original or naturel lattice type. Could you explain why did not you conver them to hexagonal lattice?
Thank you.

11

General Questions and Answers / Majority/Minority Spin

« on: February 6, 2018, 08:53 »

Hi. Is there a method to find  majority/minority spins for spin-polarized systems in ATK?

12

General Questions and Answers / Refractive Index

« on: October 23, 2017, 22:34 »

Hi. I have calculated refractive index with the python script which is inside tutorials. But results of VNL and  the script are different. Could you please give us a correct code?
Both pictures are xx components of the tensor.

13

General Questions and Answers / Charged Vacancy

« on: October 16, 2017, 18:40 »

Hi. How can I create charged vacancy defect with ATK?

14

General Questions and Answers / DFT and Temperature

« on: October 13, 2017, 18:28 »

Hi. What is temperature of DFT for ATK?

15

Future Releases / New Type Computers

« on: September 10, 2017, 08:34 »

Hi. New computers have solid state drivers. Because of their prices, they  are not keeping more data. Some people like me may prefer using these limited computers as a presentation device.  But  while one is making a speech, a demonstration can be needed to. I think linux and windows portable Atomistix or only a viewer which is lighter will be great for these devices. Portable softwares in usb can be run after find a license file in computer.

(For fun: I bought a 32 GB device which is actually approximately 29 GB. . Windows send  14 GB updates to this device. 
I do not know why still manufactures are thinking 1 kilo bit= 1000 bayt but computers are persisting 1 KB is 1024 bayt. Now I am using only ubuntu.)