Messages

16

General Questions and Answers / Monte Carlo simulation for calculating the exchange couplings

« on: July 20, 2020, 13:23 »

Hello,

Is it possible to use Monte Carlo simulation for calculating the exchange couplings in QuantumATK?

17

General Questions and Answers / Re: Query regarding Fermi level shift

« on: June 26, 2020, 16:55 »

Hi,

This reference can help you.
https://www.sciencedirect.com/science/article/abs/pii/S003810981200614X

18

General Questions and Answers / Re: Error during phonon calculation

« on: June 22, 2020, 13:42 »

I have had this issue before, "EXIT CODE: 9". I think it is due to the shortage of available RAM.
Try to use less process instead of 16 cores. Maybe 8 cores can work.

19

General Questions and Answers / Tag option for optical properties

« on: June 16, 2020, 09:58 »

Hello,

Is it possible to calculate optical properties of a system by using Tags option?
For example for a system consisting of two layers, I want to calculate the optical properties of just top layer.

20

General Questions and Answers / Re: MoTe2

« on: June 11, 2020, 18:38 »

This link can help you:

https://materials.springer.com/isp/crystallographic/docs/sd_0454363

21

General Questions and Answers / Re: Orbital contributions in bandstructure

« on: June 6, 2020, 19:13 »

Use Fatband structure.

https://docs.quantumatk.com/manual/Types/FatBandstructure/FatBandstructure.html

22

General Questions and Answers / Re: refractive index of graphene

« on: April 28, 2020, 16:25 »

Dear Petr,

I tested the vacuum level in z direction effect on refractive index and the results were so sensitive to this parameter. What is the reason behind it? and how can I choose the accurate vacuum level in this case?

Thanks

23

General Questions and Answers / Re: refractive index of graphene

« on: April 24, 2020, 10:56 »

Hello,

I still need help to figure out how to obtain the correct value of refractive index for graphene.

Thanks

24

General Questions and Answers / Re: Vasp bandstructure in VNL

« on: April 22, 2020, 23:38 »

Hi,

Here is the other files.

25

General Questions and Answers / Re: Bilayer Graphene (AB stacking)

« on: April 21, 2020, 12:46 »

Dear Anders,

Thank you so much for your specific solution.
My question is how can I add extra k-points around K?

26

General Questions and Answers / refractive index of graphene

« on: April 20, 2020, 23:31 »

Hi,

I used GGA and HSE06 to calculate refractive index of graphene. The results show approximately n=1.7 for visible light range. In this reference [https://aip.scitation.org/doi/10.1063/1.3475393] n has been calculated experimentally and it was equal around 3. I attached my scripts here.
Is there any parameter that should be changed?

Thanks

27

General Questions and Answers / Vasp bandstructure in VNL

« on: April 13, 2020, 14:19 »

Hi,

I tried to draw the bandstructure obtained via VASP in VNL. I got the attached error. Could you please help me to fix the issue?
I attached the EIGENVAL file here.

28

General Questions and Answers / Re: Virus detection

« on: April 13, 2020, 14:08 »

Dear asma,

You are right. Sometimes it is not possible to import cif file directly in VNL. I used Material studio software as a bridge. First I imported cif file in Material studio then I converted it to xyz/mol file. Finally I imported the xyz/mol file into VNL.

Hope it works for you as well.

29

General Questions and Answers / Bilayer Graphene (AB stacking)

« on: April 7, 2020, 14:41 »

Hello,

I calculated the band structure of bilayer graphene and the results with the script file were attached here. When I zoomed on the bands near to Fermi energy, it is clear that the Fermi level is not somewhere between the valance and conduction bands. How can I set the Fermi energy in the gap of the bilayer?

Thanks

30

General Questions and Answers / Re: Band Structure and Density of States

« on: March 20, 2020, 16:31 »

Hi,

It is better to obtain the band structure in other routes of Brillouin zone.