Messages

16

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?

17

General Questions and Answers / Re: device from bulk

« on: February 25, 2018, 21:02 »

Also, you should use dft+1/2 or dft+U methods to correct the band gap of ZnO.

18

General Questions and Answers / Re: device from bulk

« on: February 25, 2018, 20:59 »

Save your band structure as python file. Open the file with any notepad like editor. Change y limit to (-5,5,). If you have windows, then open windows shell. Go to the folder which contains  the file. I assume you have already installed python 3.x. Then run the script. An example of this job:

cd c:/user/download
python bandxx.py

If matplotlib or any package is missing, then:

pip install matplotlib

19

General Questions and Answers / Re: Total dipole moment

« on: February 19, 2018, 16:12 »

Thank you. It worked.

20

General Questions and Answers / Re: Total dipole moment

« on: February 19, 2018, 13:09 »

I am using ATK 2017.1 and 2017.2.  Both of them gave same error. You can download my hdf5 file from this link:
https://www.dropbox.com/s/lkayzhsg9ran4hg/ns33-m.hdf5?dl=0

The script I used was attached as a file.

21

General Questions and Answers / Re: Total dipole moment

« on: February 18, 2018, 02:14 »

I run this script but gave an error like this:

"TypeError: 'PhysicalQuantity' object is not callable"

How can I solve the error?

22

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?

23

General Questions and Answers / Re: mobility

« on: February 16, 2018, 20:59 »

Hi.
https://docs.quantumwise.com/manuals/technicalnotes/occupation_methods/occupation_methods.html#occupation-methods
According to that tutorial Methfessel-Paxton smearing is used for metals. But in mobility tutorial, this method was used for graphene. Why?
Could we use Fermi-Dirac smearing to calculate mobility?

My another is about repetition of vacancy defect structures.  The repetition of a nanosheet created 3 times in B direction and 5 times in C direction is 1, 3, 5. But if there is a vacancy in the structure, what should be the new repetition?

24

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.

25

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?

26

General Questions and Answers / Re: Total dipole moment

« on: February 6, 2018, 08:14 »

Thank you.

27

General Questions and Answers / Re: Total dipole moment

« on: February 5, 2018, 17:42 »

The page containing the script is missing. Could you please send me the total dipole moment script?

28

General Questions and Answers / Re: Refractive Index

« on: October 24, 2017, 10:39 »

Dear Khomyakov, I sent them as a private message. Could you please check your PM  box?
Thanks.

29

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.

30

General Questions and Answers / Charged Vacancy

« on: October 16, 2017, 18:40 »

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