Recent Posts

1

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

« Last post by physics on Today at 12:21 »

Hi,

Thank you for your reply. I used 24*24*24 K points which I took from some reference paper.

2

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

« Last post by Anders Blom on Yesterday at 18:48 »

Maybe too few k-points?

3

General Questions and Answers / Re: Unit trouble dipole moments

« Last post by Anders Blom on Yesterday at 18:46 »

QuantumATK does not print anything you don't tell it to (apart from the self-consistent log) so this really depends on what your script looks like, which I don't know. Also, all quantities are kept internally with a unit attached, so there should never be a doubt about the unit, unless some special instructions are used to remove it. But you would have to share the script for us to help.

4

General Questions and Answers / Random Swap of Elements

« Last post by physics on Yesterday at 14:38 »

Hi everyone,

How to randomly swap 2 elements in a alloy using Quantum ATK?

Thank you

5

General Questions and Answers / Re: Unit trouble dipole moments

« Last post by MariaWJ on Yesterday at 13:47 »

I am sorry but I am really confused about the unit of the dipole moment when using the tutorial (with ElectronDifferenceDensity). I am trying to finalize a paper and this is my hold up.

When I calculate the dipole of CO I get 0.14 [whateverunit] and the experimental value is 0.16 debye. Are you sure ATK is not actually printing the value in debye? and not e*bohr?

Really hope you can help

6

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

« Last post by physics on Yesterday at 11:59 »

Hi,

Thank you for your reply. I tried calculating DOS but it is coming as straight line peaks instead of curve. I am curious to know the reason of unusual dos peaks.

Thank you

7

General Questions and Answers / Re: Orbital coefficients

« Last post by lohy on Yesterday at 10:53 »

Thank you for getting back to me. :-)
Say we have a C-O molecule. I define the orbital coefficient as how much the atomic orbitals of C is contributing to the molecular orbital(MO) - at e.g. the HOMO of the molecule. This I wanted to use to compare the HOMO of the molecule at different electric fields.

I also tried to use the 1D projector to compare the MOs(eigenstates), but got a bit suspicious about the unit (psi Å^-1.5).  Maybe you can clarify this?

I hope this makes sense.

8

General Questions and Answers / Re: Unit trouble dipole moments

« Last post by Anders Blom on May 6, 2024, 23:12 »

If you mean ferroelectric polarization this can be evaluated (in-plane at least) the same way as for 3D bulk: https://docs.quantumatk.com/tutorials/polarization/polarization.html

9

General Questions and Answers / Re: Interfering and non-interfering contributions of the transmission function

« Last post by Anders Blom on May 6, 2024, 21:29 »

Did you check https://docs.quantumatk.com/tutorials/low_level_entities/low_level_entities.html? In principle all components are there, I think.

10

General Questions and Answers / Re: Orbital coefficients

« Last post by Anders Blom on May 6, 2024, 21:22 »

As you say, we might call it something else, but therefore we need to know how *you* define these coefficients :-)
And, it might help to know what you need them for, i.e. what analysis you can perform with them.

On the surface it sounds like you can just extract the Mulliken populations to know how much s, p, d contribution there is to a state, although it's a bit of a rough analysis.