Recent Posts

11

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

« Last post by Anders Blom 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!

12

General Questions and Answers / Unit trouble dipole moments

« Last post by MariaWJ on April 30, 2024, 14:06 »

Using the script for calculating dipole moments seems to have an error in the unit. I follow the tutorial: https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html . What is the correct unit for the dipole moment?

I think the problem is this line:
# Calculate the volume of the volume element.
dV = numpy.dot(dX, numpy.cross(dY,dZ)) * length_unit**3

When I print dV.unit() I get bohr**6, I assume that is a mistake.
So is the final dipole printed in the unit of e*bohr or is it maybe Debye? or am I misunderstanding something?

Please help me, I am very confused!

13

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

« Last post by krabidix on April 30, 2024, 07:59 »

With '24' and '4' cores, the results match.

14

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

« Last post by tafa11 on April 29, 2024, 21:53 »

Thank you, it works now,  apparently I was using an old version!

15

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

« Last post by Anders Blom 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.

16

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

« Last post by Anders Blom 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?

17

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

« Last post by physics on April 29, 2024, 14:41 »

Hi,

Thank you for your reply. I want to know how to build quaternary heusler alloy of Y, L2, B2 and D0 type.

Thank you

18

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

« Last post by tafa11 on April 27, 2024, 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?

19

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

« Last post by Anders Blom on April 26, 2024, 19:28 »

Yes, you can!

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

20

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

« Last post by tafa11 on April 26, 2024, 17:15 »

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