Recent Posts

1

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

« Last post by tafa11 on Today at 04:58 »

Thanks for the response, I saw what the manual says and was under the impression that X-Ray scattering is one of the analysis options under MD analyzer but it is not, is there something I am missing?

2

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

« Last post by Anders Blom on Yesterday at 19:28 »

Yes, you can!

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

3

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

« Last post by tafa11 on Yesterday at 17:15 »

Is it possible to compute XRD of a molecular dynamics trajectory using QuantumATK? If possible how does one go about doing it?

4

General Questions and Answers / Is that possible to Derive the analytical model or Equations using Quantum Atk?

« Last post by techenthusiast on Yesterday at 08:50 »

Dear Sir,

Good afternoon, Just to ask: Is that possible to Derive the analytical model or Equations for a device using Quantum Atk?

Thank You.

5

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

« Last post by techenthusiast on April 25, 2024, 13:21 »

Sure

Thank you for your prompt response. Will be highly obliged if you can share how to do that or else can be provided  the aforementioned hdf5 file for  IV Characteristics for the aforementioned device(.py file -attached). Thank you.

Also I am not able to plot ID-VDS Curve for the devices. With "semi empirical device calculator" & IV Characteristics from "studies" section of workflow. Its coming like dot dot . not the proper curve for any even simple devices.

6

General Questions and Answers / Re: M3GNet error

« Last post by Julian Schneider on April 25, 2024, 08:49 »

Hi Asif,

this is a known problem when using the CombinedCalculator with 2 FF calculators, unfortunately. We have also encountered it recently.
We will fix it for the next release, by integrating the M3GNet and D3 dispersion more closely.

Unfortuntely we don't know of a real workaround for it right now.

7

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

« Last post by Anders Blom on April 25, 2024, 08:32 »

Sure

8

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

« Last post by Anders Blom 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.

9

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

« Last post by Anders Blom 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?

10

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

« Last post by Anders Blom 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.