Messages

31

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

« on: February 19, 2020, 11:13 »

Here is the attached file for the unit cell

32

General Questions and Answers / Problem in brillouin zone viewer

« on: February 19, 2020, 05:42 »

Here in quantum atk I found that there are no K or M points for selecting a high symmetry brillouin zone route for sampling bandstructure whereas in literature it is usually reported that direct band gap for MoS2 is found at K-point.
So are the naming of the points been changed in quantum atk?
I have attached the image for brillouin zone of mos2 as seen in quantum atk brillouin zone viewer.

33

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

« on: February 18, 2020, 05:19 »

Can you share a new link, that link is broken.

34

General Questions and Answers / Re: Convergence of simulation

« on: February 18, 2020, 05:17 »

Okay.
Can you elaborate on the single SCF convergence test... I don't know how to do a single SCF convergence test. Usually what we do is we perform a geometry optimization that has many SCF tests so, should I stop that after one scf test is done?

35

General Questions and Answers / Re: Error in device formation using bulk

« on: February 12, 2020, 05:39 »

It happened in builder when I was trying to make a device so there was no calculation error. The device did not form and instead I received this error.

36

General Questions and Answers / Error in device formation using bulk

« on: February 11, 2020, 10:13 »

I was trying to make a device however I got this error. I am unable to understand what went wrong because it is working fine with other structures.

Traceback (most recent call last):
  File "zipdir\NL\GUI\Plugin\PanelBar\PanelView.py", line 256, in itemClicked
  File "zipdir\NL\GUI\Tools\Builder\PanelBar.py", line 52, in widget
  File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12\Lib\site-packages\AddOns\DevicePackage\CreateDeviceFromBulkPlugin.py", line 55, in widget
    self._widget = CreateDeviceFromBulkWidget(configuration, stash=self.stash(), device_type=DeviceConfiguration)
  File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12\Lib\site-packages\AddOns\DevicePackage\CreateDeviceFromBulkWidget.py", line 60, in __init__
    self._control = CreateDeviceFromBulkControlWidget(bulk_configuration, device_type)
  File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12\Lib\site-packages\AddOns\DevicePackage\CreateDeviceFromBulkWidget.py", line 150, in __init__
    self.setCentralRegion(bulk_configuration)
  File "C:\Program Files\QuantumATK\QuantumATK-Q-2019.12\Lib\site-packages\AddOns\DevicePackage\CreateDeviceFromBulkWidget.py", line 245, in setCentralRegion
    enable_transverse_electrode_repetitions=self.useTransverse(),
  File "zipdir\NL\CommonConcepts\Configurations\DeviceFromBulk.py", line 882, in deviceFromBulk
NL.ComputerScienceUtilities.Exceptions.NLValueError: The sum of the lengths of the electrodes may not exceed the length of the central region.

37

General Questions and Answers / Convergence of simulation

« on: February 4, 2020, 06:47 »

1. Is there some way to understand whether running a particular script will lead to convergence without first running the geometry optimization.

2. How to do a convergence analysis to understand best which parameter set will be best suited for faster convergence.

3. Could you suggest some resource and ways to speed up a simulation (links to related articles will be helpful in understanding them in detail)

38

General Questions and Answers / Re: OptimizationDevice Geometry

« on: January 6, 2020, 07:57 »

I think you used extended huckel method for optimizing the geometry however it cannot be used to perform geometry optimization. Try using Slater Koster or other DFT methods.

39

General Questions and Answers / Re: Bader Charge Analysis

« on: January 6, 2020, 07:50 »

Actually I asked to know whether there was a tutorial with an example for this.
I tried to perform this however I got a few errors.
 1. Should I increase the number of k-points?
 2. What does this mean, "If a pseudo-potential DFT calculation was used to generate this charge density then the core electron density must be included
      in order to get meaningful results. "?
 3. In the manual page I found something written about using FHI-AIMs however I could only find the option for FHI pseudopotential.

40

General Questions and Answers / Bader Charge Analysis

« on: January 3, 2020, 09:22 »

Is there a tutorial on bader charge analysis? Which block should I select in the analysis in scripter to  implement it in quantum atk?

41

General Questions and Answers / Measuring lattice constant

« on: January 2, 2020, 08:35 »

After I have optimized a geometry, how can I check what is the lattice constant after optimization?

42

General Questions and Answers / Re: Problem adding H2 molecule

« on: December 31, 2019, 08:11 »

Okay. Yes, I got confused. Thanks

43

General Questions and Answers / Problem adding H2 molecule

« on: December 26, 2019, 05:58 »

I am unable to find H2 molecule in the database and when I am trying new configuration to create H2 molecule it is overlapping. Also when I am trying to bring to H atoms close no bond is forming. How do I add H2 molecule for sensing purpose?

44

General Questions and Answers / Re: Problem in functionalization of rgo

« on: December 19, 2019, 05:34 »

And image for after optimization is here.

45

General Questions and Answers / Re: Problem in functionalization of rgo

« on: December 19, 2019, 05:34 »

The image for before optimization are here