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Messages - mlee

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Have you tried to swap the unit cell axes in the builder>Bulk Tools> Swap Axes? Visually you can see the swap the axes.

Questions and Answers / Re: OSError: Unable to open file
« on: September 8, 2021, 12:46 »
Can you describe more details?
- What kind of file did you want to open?
- Which version do you use?
- Is it Linux or windows?   

Questions and Answers / Re: Photoluminosence spectra calculation?
« on: September 3, 2021, 13:56 »
The QuantumATK doesn't have this feature.

Questions and Answers / Re: Raman spectra calculation
« on: September 3, 2021, 13:41 »
It is not possible in the different temperature.

It is hard to support this problem because it really depends on the configurations.
Can you try very small steps such as 0.01V, 0.02V instead of 0.2V? 

Did you define the Brillouin zone route in BandStructure analyzer? The X axis should be Brillouin zone which is automatically/manually set in the BandStructure analyzer.

Regarding to the effective mass, see the following link:

Questions and Answers / Re: The setting of Interatomic
« on: September 3, 2021, 13:19 »
No, it doesn't have a specific analyzer for the chemical bonding.

Questions and Answers / Re: How to set a specific camera view
« on: August 20, 2021, 10:09 »
Did you try to view your configuration in the Viewer/Graphics Properties/Scene?
There are some options on camera with Perspective projection.

Questions and Answers / Re: Extra large system simulation
« on: August 20, 2021, 10:01 »
The error message is mostly from the queue system, not QuantumATK.
At first you need to check with your server requirements such as memory or storages..

Sorry, I cannot find exactly same one.
But the below link will be helpful to run it.

Hope it works for you.

Questions and Answers / Re: Extra large system simulation
« on: August 19, 2021, 13:52 »
I would like to recommend to read as the following link:

Do you mean to assign the Tags on the configuration? If you would like to custom the tags, you can add/delete/modify it in the builder>Selection Tools>Tags. You may see your tags in the force field editor.

Have you tried to add the new potential  components in potential editor?

Central region must have the electrode extension as same as the electrode bulk.

Questions and Answers / Re: Mobility
« on: June 11, 2021, 10:32 »
Can you provide the input and log files if it is possible? Then it will be clear to see the issues. 

The linked tutorial has been outdated.  Your recent version can show only minimal electrode for the efficient performance. Instead of controlling the electrode size, you can change the electrode extension in the recent version. If you would like to validate the electrode size, you can manually test the size effect of electrode. Then you can consider the size of the electrode extension. I will report the developer to optimize the GUI for the electrode validation.

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