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Messages - mlee

Pages: 1 2 [3] 4 5 ... 12
31
It looks something broken.
Can you remove files under the user/.vnl/builder/? Before deleting them, it will be better to backup the files.
If it doesn't help, I recommend to reinstall the QuantumATK.

32
Can you check the reference Forcefield paper? If it is for a bulk, it will be different in NP.
Another option is that you can add the constraint such as rigid or fix in the core part. It maybe change the distortion.
But the Force field parameters will be the main cause in this case.   

33
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. 

34
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.

35
General Questions and Answers / Re: band structure projection
« on: March 29, 2021, 14:58 »
Did you try the below command?

#by element,
projections=ProjectOnElements,

#by tags,
projections=ProjectOnTags,

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

36
It is hard to suggest the correct number of K-point. It depends on the model. We guide the preset densities.

38
General 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.

39
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.

40
General 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.

41
General Questions and Answers / Re: IV Characteristics
« on: March 19, 2021, 12:49 »
QuantumATK supports the IVCharacteristics only in the device configuration.
https://docs.quantumatk.com/manual/Types/IVCharacteristics/IVCharacteristics.html

42
General 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.
https://docs.quantumatk.com/manual/Types/FatBandstructure/FatBandstructure.html

44
General 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.
http://docs.quantumatk.com/manual/Types/counterpoiseCorrected/counterpoiseCorrected.html

45
You need the SMW license to use the grain boundary scattering study object. Related to the license, you can ask your local sales.

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