Messages

1

Questions and Answers / Re: Slater-Koster method for charge transfer calculations

« on: January 20, 2021, 15:26 »

I do not see anything peculiar in your script. You may try calculating ElectrostaticDifferencePotential for epsilon=1 and epsilon>>1, and compare that for the 2 cases to see if there is any effect of changing epsilon on the electrostatic potential in your calculations. 

2

Questions and Answers / Re: H2 molecule dissociates during optimization

« on: January 13, 2021, 16:23 »

Please take a look at an example of H2 dissociation energy calculation in the manual https://docs.quantumatk.com/manual/Types/TotalEnergy/TotalEnergy.html. Enclosed you may also find a script that does separation distance optimization in an automated manner, and H2 do not dissociate upon optimization (d_eq~0.76 Ang for the computational settings chosen).

So, these are 2 examples of successful optimization of H2.

3

Questions and Answers / Re: Slater-Koster method for charge transfer calculations

« on: January 13, 2021, 12:06 »

If you do not see Counterpoise in the Calculator, see a png-image enclosed, it means you have to do it manually as described in the tutorial.

4

Questions and Answers / Re: Slater-Koster method for charge transfer calculations

« on: January 12, 2021, 16:18 »

For DFT calculations, I would start with GGA-PBE. You may also need this correction, https://docs.quantumatk.com/tutorials/dispersion_corrections_and_bsse/dispersion_corrections_and_bsse.html, this can now be set in the GUI. Also, you might consider including van der Waals interaction. But that needs to be checked.

5

General Questions / Re: single electron transistor

« on: January 12, 2021, 15:31 »

I have done that tutorial and the Quantum wise tutorial "Benzene Single-Electron Transistor".

Which tutorial are you referring to? Could you post a link?

6

Questions and Answers / Re: MemoryError

« on: January 12, 2021, 15:16 »

What is the QuantumATK version you are using? It would be helpful to see your script and log file, and know how you run this job, 48 Gb is it for a node or core (MPI process)? 

7

Questions and Answers / Re: Query regarding calculation of capacitance using ATK

« on: January 12, 2021, 14:02 »

Device calculation means that you have a central region of whatever system sandwiched between two semi-infinite electrodes, this is why these layers are added, in fact, the represent semi-infinite graphite-like leads.

8

Questions and Answers / Re: Slater-Koster method for charge transfer calculations

« on: January 12, 2021, 14:00 »

I am not sure SK would be work for this kind of problems. Did you see any example in literature? You may always verify that by benchmarking SK against DFT, e.g., calculating absorption energy or any physical quantity of interest, at least for some configuration, to see how that performs. 

For the second one, you may introduce a solvent dielectric constant in the Poisson solver for DFT as well. Also, did you do self-consistent calculation with SK (you would need to unselect "No SCF iteration" in the Calculator)?  Seeing your script might be helpful.

9

Questions and Answers / Re: Band structure calculation of BN monolayer

« on: January 12, 2021, 11:57 »

It is not really about running it with different codes; this matter is fully geometrical related Brillouin zone folding when enlarging unit cell size.

If 1x1 BN refers to 1x1 primitive cell (not some other unit cell) of hexagonal BN, then K-point of the primitive Brillouin zone folds onto the Gamma-point of the 6x6 hexagonal BN Brillouin zone.

For example, 2x2 BN would have K-point folded on K-point, the same as for graphene, but 3x3 BN would have it on Gamma-point, meaning that 6x6 BN also has it folded on the Gamma-point.

I am guessing that there must be some issue with interpretation of the VASP band structure data.

10

Questions and Answers / Re: Effect of less (less than 15 angstrom) vacuum region in context of periodic inte

« on: January 12, 2021, 10:57 »

I do not think there is any magic vacuum thickness such as 15 Ang to assume that artifacts of using periodic boundary conditions are eliminated. One should always verify if the results are converged with respect to this parameter.

Note that the best way to avoid this issue is to use Dirichlet/Neumann boundary conditions  in left/right vacuum region for slab calculations, and Dirichlet and Neumann for the left electrode and right vacuum region for surface Green's function calculations, i.e., for one-probe device. One still has to choose vacuum regions carefully, checking that there exist sufficiently large, flat potential (e.g., HartreeDifferencePotential) regions in vacuum near the boundaries.

11

Questions and Answers / Re: Poisson Ratio nanotube

« on: January 8, 2021, 11:37 »

You can definitely calculate and print out total energy as given in the usage examples in the QuantumATK manual, https://docs.quantumatk.com/manual/Types/TotalEnergy/TotalEnergy.html. You can print other quantities (strain value, radius and so on) in a similar manner. Plotting can be done, e.g., using pyplot, https://matplotlib.org/3.1.1/api/_as_gen/matplotlib.pyplot.html, https://matplotlib.org/3.2.1/api/_as_gen/matplotlib.pyplot.plot.html, that requires some python scripting and then one can execute the script by sending it to the Job Manager,

12

Questions and Answers / Re: Query regarding calculation of capacitance using ATK

« on: January 8, 2021, 11:31 »

Could you clarify what capacitance you are trying to compute? You mentioned capacitance of bilayer graphene. Would you then mean quantum capacitance as discussed in-here https://en.wikipedia.org/wiki/Quantum_capacitance?  Otherwise, you are now calculating capacitance of a capacitor comprised of graphite electrodes for a given separation distance between the graphite plate. In that case I am sure that you have enough monolayers for your plates.

13

Questions and Answers / Re: question on transistor simulation tutorial

« on: January 8, 2021, 11:25 »

The result shows a very low transmission in -1 to 1 eV range (Vg=0) using GGA-SZP which is in good agreement with Armchair GNR bandgap IF we consider it very long along z-direction, but in this tutorial, we are studying an armchair in z shape which is very short and if we just split this device3.py and add 20 angstrom to the center and getting bandstructure we will see that the bandgap is reduced to 0.2eV which means that due to quantum confinement along z-direction the new (z shape armchair ) has small bandgap which is not in agreed with the transmission results.
I can not understand the channel is considered as a  long armchair ? or is it a small one? or due to very little subbands forming a 0.2 eV gap in this quasi-quantum dot armchair shape structure! we can not get the transmission around it?

Could you provide more information on this calculation, python script, log file and possibly hdf5 output or transmission plot at least? What is the QunatumATK version you are using?

14

Questions and Answers / Re: error in estimating thermoelectic coefficient through script file

« on: January 8, 2021, 11:18 »

OSError: The specified NC file does not exist, or does not contain a transmission spectrum.

15

Questions and Answers / Re: error in estimating thermoelectic coefficient through script file

« on: January 8, 2021, 11:18 »

OSError: The specified hdf5 file does not exist, or does not contain a transmission spectrum.