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Messages - mlee

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When I add the new reaxFF in your attachment, it works well. I think you also succeeded to create the new ReaxFF such as the attached image. 

You would like to count the number of bonds after the MD simulation using the ReaxFF. Right? Unfortunately the current version doesn't include the feature. Upcoming release will be included.

Questions and Answers / Re: band structure projection
« on: March 29, 2021, 14:58 »
Did you try the below command?

#by element,

#by tags,

I am not sure in your version. But it works in the latest version.

It is hard to suggest the correct number of K-point. It depends on the model. We guide the preset densities.

Questions and Answers / Re: band structure projection
« on: March 20, 2021, 11:00 »
Which version do you use? Do you have an error to run the FatBandstructure?  Your attached script in Fatbandstructure analysis block is correct to get the spin (up/down) in R-2020.09-SP1 version.

If you know the force field parameters for C, H, O and Zn, you can add a new potential set using the Potential Editor in ForceFieldCalculator.

Questions and Answers / Re: PBE+GGA+D2+bsse
« on: March 20, 2021, 10:46 »
Under the same basis set, it should be same in the same adsorption site. But it may be slightly different by the positions of ghost atoms of the selected adsorbate molecule. The accuracy of adsorption energy considering the CounterPoise correction in LCAO has been in good agreements with the reference adsorption energy such as Planewave calculation in the slab and surface device models.  Probably upcoming release will show updated examples.

Questions and Answers / Re: IV Characteristics
« on: March 19, 2021, 12:49 »
QuantumATK supports the IVCharacteristics only in the device configuration.

Questions and Answers / Re: band structure projection
« on: March 19, 2021, 12:43 »
Your script with projection of spin up and down in the fatbandstructure analysis looks fine.

Questions and Answers / Re: PBE+GGA+D2+bsse
« on: March 19, 2021, 12:28 »
Yes. QuantumATK provides the BSSE with D2 or D3 in the LCAOCalculator.
You can select the CounterPoise correction in the Nanolab.
If you look at the below manual, ghost atoms are supported in the counterpoise calculation. So the value of BSSE will depend on the basis set.

You need the SMW license to use the grain boundary scattering study object. Related to the license, you can ask your local sales.

You need to define the force field parameter with bonded and non-bonded terms.

What kind of analysis do you use? Band alignment for the 2-probe device can usually analyze using the projected local density of states. It shows the bulk and edge of band. Does the core level mean the bulk part?

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