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91
General Questions and Answers / Re: IV stop
« Last post by Anders Blom on January 16, 2025, 02:43 »
If you are using the IVCharacteristics method, the script is restartable as-is. That is, just rerun the script, without modifications, and it will skip all tasks already done.
92
I really need help
I tried a lot of command writing methods but couldn't read it.
I've searched all over the GUI interface and still can't find a way to read it.
Thanks!
=====================================
A very serious problem occurred
I was trying to read hdf5 data and suddenly I couldn’t read it.
Please tell me how to solve this problem
93
Dear Anders Blom

I created the interface with silicon and Molybdenium with the orientation of Si=(110)/Mo=(001)
I attached the pictures that I saw.

The sentence  "Some matches are degenerate" turns into red.

There were no signs of errors after I created the structure, but I still have some concerns regarding this issue.
94
Hello, everyone!

I used the IVCharacteristics function to calculate the effective potential at many different voltage points.
Now, I want to extract the effective potential and current density data at a specific voltage point for further processing.
However, I'm not sure which command I should use to extract the data.

Could anyone help me with this?
Thank you all!

Based on my current understanding,
if the HDF5 file only contains device_configuration and effective potential,
this type of command can be used to read the data:
veff1 = nlread('result.hdf5', EffectivePotential)[0]
However, I am still unsure about the reading format for IVCharacteristics.

There are additional questions
Is there a way to read these device_configurations from IVCharacteristics and use them to calculate other physical quantities?
Thank you all!
=========================================
Thanks, I found a solution!
Using Ulrik G. Vej-Hansen's suggestion
"
ivc = nlread(filename, IVCharacteristics)[0]
pldos = ivc.results(0.0*Volt, 0.0*Volt, result_types=[ProjectedLocalDensityOfStates])[0]
pldos.nlprint()
"
Change "pldos.nlprint()" to "nlsave('test.hdf5',pldos)" to extract the calculation results in IVCharacteristics
It is recommended that you add this method back to the IVCharacteristics manual.



96
Dear all,

I want to predict some magnetic properties in strongly-correlated non-metallic kagome graphene. GGA+ Hubbard U method needs to be used. But I don't know how to get the proper U value. In some software, they use linear response method to get the U value. Is there any similar method in QuantumATK 2018.06 that can support the optimization of U value?  Is there any tutorial that I can follow?
97
General Questions and Answers / IV stop
« Last post by Jahanzaib on January 11, 2025, 00:19 »
Hello Expert,
I want to re run my IV job as it stops, I have gone throught this (https://docs.quantumatk.com/tutorials/restarting_calculations/restarting_calculations.html) but in my case, I calculated the TS, then give path to TS and then calculated IV curve? Is there a other way to rerun from the last step?
98
General Questions and Answers / Re: Eigenvalues and eigenstates
« Last post by Jahanzaib on January 10, 2025, 12:55 »
Many thanks, Dr. Blom, for such a detailed answer. A lot of concepts have been clarified.

What am I looking for? I have transmission spectra, and I am particularly interested in identifying the orbitals associated with a specific energy level, for example, E = -0.14 eV. Specifically, I want to determine which orbitals contribute to the current flow at that energy.

As mentioned earlier, when I adjust the iso value close to zero, everything disappears, and when I increase it, the details are obscured. I have not been able to find a way to resolve this issue for my system.
99
Hello, can we calculate equilibrium constant and diffusion constant using quantumATK? have any video tutorial for that? Thank you
100
General Questions and Answers / Re: Eigenvalues and eigenstates
« Last post by Anders Blom on January 10, 2025, 08:26 »
The first step is probably to think about what the purpose of creating the plot it, what data are you looking to extract. Maybe an isosurface is not the best choice?

In any case, what you are plotting is basically a 4-dimensional dataset, a function f(x,y,z). Since we have no real way to doing a 4D plot, we need to use various 3D projections, and the isosurface is one such option. But all isovalues are equally relevant or "correct", so we cannot pick one for you. An isosurface is this the best option for the plot if you are interested in knowing where in space the quantity takes certain values.

It might help to consider the 2D analogy of height curves on a map.. Instead of seeing the mountain as a real 3D surface, you plot isolines that connect points in the geography that lie on the same altitude. By looking at that plot you can trace the contours, which for instance help you pick a suitable walking path, or at least tell you which parts of the trail will be steep or flat. But it would not be helpful if someone just picked one single isoline and didn't show the other ones.

The isosurface is similar, but in one higher dimension which unfortunately means we can only look at one curve (surface) = isovalue at the time. An alternative might be to use a point could plot instead, where color is used as a 4th dimension to indicate where the function is high or low. In that case you can plot all data at once, but it might also be hard to see what goes on in the middle of the system. Finally, you can also use cut-planes to plot the data in a specific plane, and then move this plane along the structure.
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