Messages

1

General Questions and Answers / Re: Regarding one existed .py file from software tutorial itself. Opening at builder

« on: Today at 20:47 »

Well, that is what the tutorial describes, and also you can study 100s of papers with QuantumATK on similar devices. As mentioned, we can answer specific questions, but we don't offer individual tutoring on using the software.

2

General Questions and Answers / Re: Regarding one existed .py file from software tutorial itself. Opening at builder

« on: Yesterday at 19:14 »

Not to be impolite but I honestly do not understand what you are asking, you need to be be clearer.

If you are following the tutorial and something doesn't work or you have a question on a particular step, you can ask about that. But don't expect other people to do your work for you...

3

General Questions and Answers / Re: Unit trouble dipole moments

« on: May 1, 2024, 20:10 »

I think the way we evaluate the dipole from the electron density is basically limited to molecules. For monolayers with voltages applied etc, it's more relevant to consider the dielectric response, i.e. the field gradient in the material vs. the external electric field.

4

General Questions and Answers / Re: Unit trouble dipole moments

« on: April 30, 2024, 20:28 »

Yes, it's a mistake. At some point in the ancient past numpy.dot would strip off the unit so we had to reapply now, but now it gets multiplied in with the unit already applied.

Just skip the length_unit**3 and it works better! However, also see https://forum.quantumatk.com/index.php?topic=10790 about why you should use the ElectronDifferenceDensity, rather.

5

General Questions and Answers / Re: Phonon dispersion is senstitive to "processes_per_displacement" paramter of DM?

« on: April 30, 2024, 20:19 »

Aha, interesting... I'll make sure to forward this to our developers, however at least now you have a workable way to run the calculations fast, and correctly!

6

General Questions and Answers / Re: X-Ray scattering of MD trajectory

« on: April 29, 2024, 18:59 »

It is, at least in the newest version that I use (2023.12-SP1), but I think it's been there for quite some time.

7

General Questions and Answers / Re: Building type 1, 2, 3 quaternary heusler alloy

« on: April 29, 2024, 18:54 »

There is a quite clear discussion on this in https://arxiv.org/pdf/1903.07265 for Y, L2_1 and B2.

I believe D0_3 is not a quaternary structure, but rather binary, of the type V3Si?

8

General Questions and Answers / Re: X-Ray scattering of MD trajectory

« on: April 26, 2024, 19:28 »

Yes, you can!

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

9

General Questions and Answers / Re: Regarding one existed .py file from software tutorial itself. Opening at builder

« on: April 25, 2024, 08:32 »

Sure

10

General Questions and Answers / Re: Building type 1, 2, 3 quaternary heusler alloy

« on: April 25, 2024, 08:19 »

I'd need you to elaborate on the type 1,2,3, as I am not familiar with that term, but building a basic quarternary Heusler alloy is very simple in the Builder.

1. Click the + button and open From Plugin>Crystal Builder.
2. The quarternary Heusler alloys belong to spacegroup 216
3. Insert the relevant atoms in Wyckoff positions 4a, 4b, 4c and 4d
4. Set the correct lattice constant.
5. Create the crystal

After that you can of course use the usual tools in the Builder to make supercells, substitute certain percentages of atoms with vacancies or other atoms, etc.

11

General Questions and Answers / Re: Half integer transmission in hdf5 file

« on: April 25, 2024, 08:08 »

Although the data in the HDF5 file is not obscured, the exact format is not something we document in detail. We wouldn't you just use atkpython to read the object from the file, then use the query functions that are well documented in the manual to provide the correct normalization depending on spin projection etc?

12

General Questions and Answers / Re: how to use COSMO solvent in 1D systems?

« on: April 24, 2024, 19:45 »

COSMO as a concept, at least as we have implemented it, is just designed to work for molecules, i.e. 0D geometries, without any periodicity in any direction.

13

General Questions and Answers / Re: Phonon dispersion is senstitive to "processes_per_displacement" paramter of DM?

« on: April 24, 2024, 19:29 »

Thanks for trying 2023, it is certainly concerning that you still see the problem. However, we have also run multiple versions of this calculation with the current version and cannot reproduce it. In theory there could be unusual connection to your hardware or MPI libraries etc, but would you also mind running it with 24 and not 28 processes?

14

General Questions and Answers / Re: how to generate a file *.nc from hdf5 or py

« on: April 15, 2024, 19:23 »

Any tutorial which mentions NC files is just old. We use HDF5 files now for all data. So your previous step should have written an HDF5 file with the optimized structure, and you just read that same file in the next step.

15

General Questions and Answers / Re: How is Defect Diffusivity Calculated with calculateDiffusivity method?

« on: April 12, 2024, 23:51 »

https://docs.quantumatk.com/manual/technicalnotes/charged_point_defects/charged_point_defects.html#diffusivity-of-defects