Messages

91

General 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

92

General 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.

93

General 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/

94

General 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.

95

General 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.

96

General 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.

97

General 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

98

General Questions and Answers / Re: building molecular devices

« on: September 25, 2020, 05:20 »

The linked tutorial guides how to build and analysis of TransmissionSpectrum.
https://docs.quantumatk.com/tutorials/molecular_device/molecular_device.html
 

99

General Questions and Answers / Re: Idle process

« on: September 23, 2020, 06:16 »

This is not error. This is warning because some processes are idle.

It will be helpful to parallelize the jobs.
https://docs.quantumatk.com/technicalnotes/parallelization/parallelization.html

100

General Questions and Answers / Re: How to calculate ProjectedLocalDensityofStates by IV charateristics?

« on: September 23, 2020, 06:10 »

Can you provide the input script? And which version did you use?

101

General Questions and Answers / Re: The calculation of Subthreshold slope (SS)

« on: August 27, 2020, 08:29 »

It is hard to see the threshold slope in these range of the graph. You may need boarder V_gs to see the threshold slope.

102

General Questions and Answers / Re: Label of axis in BandsAnalyser

« on: August 25, 2020, 11:17 »

Have you used plot editor inside band structure analysis and seen the active color(yellow) in the modified part? Usually it works in plot editor of the band structure analysis.

103

General Questions and Answers / Re: I need to have albumin molecule on ATK

« on: August 11, 2020, 08:34 »

You can build it using the molecular builder. Or you can add from file using the extension .cif format in the builder.

104

General Questions and Answers / Re: Getting error message while converting from bulk to device

« on: July 29, 2020, 17:49 »

I think it includes a bug to convert device from bulk. Because it works surface from bulk without doping state.
However I found the solution to convert the device from your bulk model. Can you remove all doping and spatial region in the bulk? Then convert device from bulk. It will work. After that, split into the electrode and central region. In the central region, add the doping and spatial region. At last, convert device from bulk. If you have in trouble, let me know about it.

105

General Questions and Answers / Re: Periodic Boundary Conditions

« on: July 27, 2020, 09:57 »

What is your 2D model? Is it bulk or slab or device? GUI  can be automatically shown based on your model.
 
You can see the default boundary condition for each type of model.
https://docs.quantumatk.com/manual/Types/FastFourier2DSolver/FastFourier2DSolver.html