Messages

16

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

« on: March 23, 2020, 13:33 »

I checked that tutorial.
Here is a question I asked before
https://forum.quantumatk.com/index.php?topic=6271.msg26537#msg26537
and I was said that I shouldn't swap the axes.
I have attached the two structures that we get with and without swapping the axes.
If I want to do adsorption on a monolayer which structure should I prefer the one with hexagonal unit cell  or the other one made by following the tutorial .

Here mos2_wohex.py - mos2 structure without hexagonal lattice type
 and mos2.py - mos2 with hexagonal lattice type.

17

General Questions and Answers / Making a Device for MoS2

« on: March 23, 2020, 00:08 »

I am having a confusion regarding making a device using MoS2 as when I am clicking device from bulk it is showing no electron on the left electrode side.
However when I swap the axes the option for "device" is not showing either.
What change should I make?

18

General Questions and Answers / Re: Problem in brillouin zone viewer

« on: March 16, 2020, 16:24 »

okay

19

General Questions and Answers / Re: Incorporating Van der waal forces

« on: March 3, 2020, 06:54 »

Okay, thanks

20

General Questions and Answers / Re: Boundary Conditions

« on: March 3, 2020, 06:53 »

Okay, thanks

21

General Questions and Answers / Re: Performing physisorption

« on: March 3, 2020, 06:40 »

Thanks a lot for the detailed explanation 

22

General Questions and Answers / Re: Geometry optimization

« on: February 27, 2020, 07:56 »

Firstly, start with less number of k-points and density mesh cut-off values and then move ahead from there.
Also I think you should relax the structure before making the device.
And try using MPI parallel processes if you haven't already.

23

General Questions and Answers / Boundary Conditions

« on: February 27, 2020, 06:48 »

Well I am trying to study a monolayer system and I want to incorporate periodicity in x and y direction which I am doing in Poisson Solver (using [Parallel] Conjugate Gradient).
However for the C direction I am getting these options - Periodic, Dirichlet, Neumann, Monopole
Which one should I select for top (C) and bottom (C), if  I do not want it to be periodic in that direction

24

General Questions and Answers / Re: Geometry optimization

« on: February 27, 2020, 06:30 »

Can you share the script?

25

General Questions and Answers / Incorporating Van der waal forces

« on: February 26, 2020, 07:31 »

Do we have to use DFT-D2 after performing geometry optimization for a particular structure or can we use it later for energy calculation?

26

General Questions and Answers / Performing physisorption

« on: February 26, 2020, 07:27 »

Is there a way to differently perform or distinguish whether a particular adsorption is physisorption or chemisorption?

27

General Questions and Answers / Re: Problem in brillouin zone viewer

« on: February 20, 2020, 06:10 »

I just followed these steps to make this supercell:-
1. Selected MoS2 from builder
2. Then deleted one MoS2
3. Repeat MoS2 in 4x in B and 4x in A
4. Swap axes C<->A and Z<->X

Could you suggest what should I change here?

28

General Questions and Answers / Re: Convergence of simulation

« on: February 20, 2020, 06:04 »

Thank you! I did not know about it before.

29

General Questions and Answers / Re: Convergence of simulation

« on: February 19, 2020, 11:28 »

Okay so how do I do a single SCF calculation? I did not find any option for that. Do we have to modify the script or something?

30

General Questions and Answers / Re: how to makes DOS smooth.

« on: February 19, 2020, 11:13 »

Thank you