Messages

1

Questions and Answers / Re: Error when starting the QATK scriptor from builder

« on: Yesterday at 16:00 »

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?

2

Questions and Answers / Re: zero point energy

« on: October 27, 2020, 16:17 »

Please contact to your regional sales.

3

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:
https://www.synopsys.com/support/licensing-installation-computeplatforms.html

4

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?

5

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.
https://docs.quantumatk.com/tutorials/thermoelectrics_cnt_isotope/thermoelectrics_cnt_isotope.html

6

Questions and Answers / Re: NEB return zero value of activation energy

« on: October 17, 2020, 11:51 »

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?

7

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]

8

Questions and Answers / Re: is there anyway to change the font of fat bandstructure to Times New Roman

« on: October 15, 2020, 11:37 »

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.

9

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. https://docs.quantumatk.com/manual/Types/VibrationalMode/VibrationalMode.html

10

Questions and Answers / Re: Spin degeneracy in left/right electrode (2-probe model)

« on: October 14, 2020, 17:48 »

See the device configuration.
https://docs.quantumatk.com/manual/Types/DeviceConfiguration/DeviceConfiguration.html
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.

11

Questions and Answers / Re: calculation of optical spectrum versus applied external field

« on: October 14, 2020, 16:11 »

See the below link:
https://docs.quantumatk.com/manual/Types/OpticalSpectrum/OpticalSpectrum.html

More QuantumATK documents are in https://docs.quantumatk.com/

12

Questions and Answers / Re: Quantumatk is not calculating the Fermi energy

« on: October 12, 2020, 09:06 »

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.

13

Questions and Answers / Re: Optimization of device central region

« on: October 2, 2020, 08:55 »

Electrode extension is fixed during the optimization in the central region.
https://docs.quantumatk.com/manual/Types/DeviceConfiguration/DeviceConfiguration.html

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.

14

Questions and Answers / Re: How to use GPUs for quantumatk calculations?

« on: October 2, 2020, 05:59 »

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

15

Questions and Answers / Re: Meaning of no SCF iterations

« on: October 2, 2020, 05:57 »

Please see the relevant manual pages:
SCF iterations
https://docs.quantumatk.com/manual/Types/IterationControlParameters/IterationControlParameters.html
Electron density
https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html

I am not sure what kind of potential you mean.
You can search your interesting part in the documentations.
https://docs.quantumatk.com/index.html