Messages

1

General Questions and Answers / Re: Unit trouble dipole moments

« on: May 9, 2024, 12:09 »

I have attached the script I use to get the dipole. It is a modified version of the one you have to get the dipole from the electron density, this one just uses the electron difference density. I hope it is not too messy.

Hope you can help,
Maria

2

General Questions and Answers / Re: Unit trouble dipole moments

« on: May 7, 2024, 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

3

General Questions and Answers / Re: Unit trouble dipole moments

« on: May 2, 2024, 09:52 »

Thank you for the response, but should polarization then not be a good property to calculate for a monolayer? Or is that best for a bulk material? I have tried running it but again I get mysteriously large values, in fact almost the same as when I do the dipole over the volume. That makes me question, is the polarization actually calculated through the dipole as in the scripts?

4

General Questions and Answers / Re: Unit trouble dipole moments

« on: May 1, 2024, 09:39 »

So the final unit should then be bohr*e, great. I am actually using electron difference density with a script adapted from your tutorial, but thanks for the heads up. I have a final curious question, would this dipole approach actually be applicable for periodic boundary conditions or is this purely molecular?
I am trying to calculate both polarization using the dipole for a monolayer with a bias. The bias I create with the metal plates but the dipole and  seem to respond rather drastically yielding too high values, so I just wondered if maybe I shouldn't do dipole with periodic boundaries?

Hope you have some insight

5

General Questions and Answers / Unit trouble dipole moments

« 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!

6

General Questions and Answers / Re: Error in tutorial - unable to convert unit

« on: July 29, 2021, 12:53 »

Oh my... IT WORKED!

Thank you so much for the help, it is very appreciated
Now I will continue the tutorial, hopefully without more trouble (fingers crossed).

7

General Questions and Answers / Re: Error in tutorial - unable to convert unit

« on: July 29, 2021, 09:37 »

Hi there,

I did assume that was some part of it so I have tried to just change out the unit in line 51 (did not know about the change of sign). I now ran the script again with the change you suggested and it now says "NameError: name 'V' is not defined".

I then went ahead and tried out "Volt" as that clearly is used before, but that leaves a nasty error message too (which I have attached)

Do you know what is going wrong here? If it helps, then I am pretty sure I am running the 2020 version.

So far thank you

8

General Questions and Answers / Error in tutorial - unable to convert unit

« on: July 28, 2021, 15:15 »

Hi there smart people. I am very new to QantumATK and not the master coder (so please dummy stuff down).  I have attempted to follow a tutorial from QATK's own webpage (https://docs.quantumatk.com/tutorials/atomic-scale_capacitance/atomic-scale_capacitance.html) but get an error when trying to run the electrostatic energy analysis to get the potential plot. I get an error saying "Unable to convert unit value V to an incompatible unit eV".

I have attached the python file I try to run and the error message as an text file. But again I am just following the tutorial and using their files.

Please can anyone help with a hopefully simple fix, is there maybe just a line I can add to convert the unit or ?