Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Messages - hsuya

Pages: [1] 2 3 ... 6
1
I am using plane wave calculator for optimising my structure but in Pseudopotential->Basis Set in the plane wave calculator it is showing  "The LCAO basis set is used for initialization and projection". Why is it so, shouldn't it be plane wave basis set instead? I have attached a screenshot for the same.

2
Hello I want to use incorporate van-der-waals correction (grimme-dft d2) in my gas adsorption studies by that option isn't coming when I am using planewave calculator. I have attached screenshot of the calculators. It is showing in case of using LCAO calculators.

3
I am working on monolayer of TMDs. Yes but I am not able to understand that if I don't want periodicity in c/z direction should I use Dirichlet condition? I want to keep periodicity in just x(a) and y(b) directions.

4
General Questions and Answers / Periodic Boundary Conditions
« on: July 25, 2020, 08:53 »
I am working on a 2D material. How do I incorporate the periodic boundary conditions when trying to relax the structure and perform other caclulations? I saw in one of the tabs for Poisson Solver that there was written periodic boundary conditions as shown in picture 1 and picture 2.
When changing the solver type to FFT I could not modify anything in the dropdowns for Boundary Condition and when selecting conjugate gradient I am only getting Dirichlet and Periodic options.
So I want to ask
1. How to select periodic boundary conditions?
2. To prevent periodic interaction between repeating layers in c-direction we add a vacuum spacing so, instead of that could we use a different boundary condition which might help us to decrease the vacuum spacing and save us some time computationally?

5
Quote
In this paper, the Dol3 package with the density functional theory (DFT) was used to calculate the energy parameters and the electronic properties of the simulation models. Moreover, the Perdew-Burke-Ernzerhof (PBE) functional was selected to treat the exchange correla-tion energy [21]. The calculation accuracy of energy, force and displacement were set to 1 × 10−5 Ha, 2 × 10−3 Ha/Å, and 5 × 10−3
Ha/Å, respectively. As the default setting, the Double numerical plus polarization (DNP) was selected for further calculation. The semi-core pseudopotential (DSPP) was applied for core electrons calculation due to its relativistic effects [22–24]. The k point of the Brillouin zone integration was 5 × 5 × 1, and the self-consistent (SCF) field tolerance was set to 1 × 10−6 Ha in this study. In addition, in order to accelerate the convergence of SCF charge density, the direct inversion of iterative subspace (DIIS) size was set to 6 [25–27]. The influence of spin-polarization can be ignored in the study. A 4 × 4 × 1 MoS2 monolayer supercell was built. The vacuum distance was set to 20 Å in order to avoid the interactions between adjacent layers. The lattice parameter of MoS2 monolayer obtained by optimization calculation is 3.18 Å, which matches well with the theoretical and the experimental values (3.18 Å; 3.20 Å) obtained from the previous studies [28–30]. In addition, one Au or Ag atom bonds with three S atoms on the upper surface of MoS2 monolayer to form the doped MoS2 monolayer.
This is an excerpt from this paper https://www.sciencedirect.com/science/article/pii/S1386947719301262
(1) I am not able to understand what is the density functional value selected here.
(2) Where the force and displacement value mentioned above, do they stand for force tolerance and maximum step size?
(3) What does SCF field tolerance represents?

6
General Questions and Answers / Re: Change in space group
« on: July 4, 2020, 00:48 »
Okay, thank you :)

7
General Questions and Answers / Change in space group
« on: July 2, 2020, 04:58 »
I want to create an MoS2 monolayer (4x4x1) supercell but when I delete the extra layer after adding molybdenite the space group changes from p63/mmc to p6m2. I want to retain the p63/mmc space group. How can I do that?

8
Can we plot it using matplotlib?

9
Instead of zooming in is there a way to make multiple bands not visible. In ploy editor we can click on individual bands and make the changes one by one. Can we do that either by modifying the script or using matplotlib?

10
We can modify number of bands to be selected for above fermi level using "bands_above_fermi_level" . Can use to select total number of bands to be selected for below fermi level?
I just want to select the bands near the fermi level for bandstructure calculation. I don't need the so many bands so I want to limit the total number of bands to 40. How can I do it?

11
Okay. Thanks :)

12
Thank you :)

13
I want to create a plot of DOS as shown in the image attached. I am not able to do this using just projected DOS.
It is from the following paper https://www.sciencedirect.com/science/article/abs/pii/S0009261415008404. Can you tell how to do it?

14
Thanks a lot!

15
I want to know that can we compare the contribution of various oritals to DOS. I checked that we can see the s, p, d,f contributions in DOS analyzer however if I want to differentiate between the contribution from s, p, d and f respectively. How to do that?

Pages: [1] 2 3 ... 6