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Messages - mlee

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In the R-2020.09 version, it works without any problem.
Can you try to save as .py or .hdf5 and send it to scripter?

Questions and Answers / Re: zero point energy
« on: October 27, 2020, 16:17 »
Please contact to your regional sales.

Questions and Answers / Re: zero point energy
« on: October 27, 2020, 11:42 »
If you have a valid license, you can download it in SolvNetPlus.
You need the Q-2020.09 to use Hydrogen2 for D2.

See more information:

Questions and Answers / Re: zero point energy
« on: October 23, 2020, 12:30 »
Unfortunately, I have a same problem in the previous version. Can you update the version of Q-2020.09?

Questions and Answers / Re: zero point energy
« on: October 20, 2020, 09:53 »
You are right. It works from R-2020.09 version.
Before R-2020.09, the isotope can define a new element type (class) with modified mass and use that in the element list.
The below tutorial includes the C14 isotope with a new element type.

During the NEB optimization, your image with the max energy barrier has been changed from number 4 to 0. After changing into image 0 (initial point), it shows 0 in energy barrier. You can compare without optimization and with optimization. If you use R2020-09 version, NEB hdf5 includes both objects(NudgedElasticBand_0:before optimization, NudgedElasticBand_1: after optimization). Can you check whether you setup a reasonable NEB path?

Questions and Answers / Re: zero point energy
« on: October 17, 2020, 05:55 »
Deuterium is Hydrogen2. Instead of Hydrogen, you can directly use Hydrogen2 without any additional part. If you want to confirm the atomic mass, type configuration.atomicMasses() in the console of builder. You can see PhysicalQuantity([2.0, 2.0],amu) for D2.

# Define elements
elements = [Hydrogen2, Hydrogen2]

You can change the font in the preferences of Nanolab. But when I checked it in the fat bandstructure plot, it didn't work automatically. You may need to modify manually.

Questions and Answers / Re: zero point energy
« on: October 15, 2020, 11:28 »
You can distinguish the H2 and D2(see the H in the periodic table) when you build the molecules. You will need to perform the vibration modes of the atoms. You can add the VibrationalMode in the analysis.

See the device configuration.
Your attached configuration is not the 2-probe model.
You need left/right electrode and can induce the finite electric field in the left and right electrode.

Did you check the object in the hdf5 files on labfloor? You should see the ChemicalPotential object in the hdf5 and read the Text Representation in the plugins.

Electrode extension is fixed during the optimization in the central region.

If you need to modify one in the electrode extension, you should also repeat the electrode using the modified electrode extension. If you keep the original electrode, you need to modify one in central region not in the electrode extension.

In the current version, QuantumATK doesn't support the GPU processor.
It is under development.

Questions and Answers / Re: Meaning of no SCF iterations
« on: October 2, 2020, 05:57 »
Please see the relevant manual pages:
SCF iterations
Electron density

I am not sure what kind of potential you mean.
You can search your interesting part in the documentations.

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