Barder charge analysis

[Subha999]

I want to calculate the barder charge but for this, I need all electron density calculations to be done. There is no direct tag available for all electron density calculations. can you please suggest to me how to do this?
The available script for barder charge calculation is attached below.

I look forward to hearing from you.

 

[filipr]

See https://docs.quantumatk.com/manual/Types/BaderCharges/BaderCharges.html

[dprai]

Dear Filipir,
When I run the same SiC.py, i get the following error. I am using QATK 2019.12 SP1.

+------------------------------------------------------------------------------+
|                                                                              |
| QuantumATK Q-2019.12-SP1[Build 2a77e01]                                      |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "1.py", line 34, in <module>
    k_point_sampling = KpointDensity(
Traceback (most recent call last):
NameError: name 'KpointDensity' is not defined
  File "1.py", line 34, in <module>
Traceback (most recent call last):
  File "1.py", line 34, in <module>
    k_point_sampling = KpointDensity(
NameError: name 'KpointDensity' is not defined
    k_point_sampling = KpointDensity(
NameError: name 'KpointDensity' is not defined
Traceback (most recent call last):
  File "1.py", line 34, in <module>
    k_point_sampling = KpointDensity(
NameError: name 'KpointDensity' is not defined

So, i couldn't try all electron density for my other structures?
How do I resolve such errors?
Or does all electron density is not equipped with my QATK version?

Regards

[filipr]

The online documentation always only refer to the newest version. KPointDensity and AllElectronDensity were both first introduced in the R-2020.09 version, so you need to upgrade to at least that version.

[dprai]

Does that mean Bader Charge analysis is not possible in previous version of ATK(2019.12)?
There is a tool for bader analysis calculation on the lab floor. What is the use of the bader analysis tool in that case?
Or is there any alternative for bader charge calculations for our ATK version i.e ATK(2019.12)?

[Tue Gunst]

The KpointDensity is first introduced in 2020 but you can use the older conventional MonkHorstPack sampling for k-points.
If you follow the scripter workflow (add SiC from database + add PlaneWaveCalculator +  add BaderCharge) the script generated will be consistent with the version that you currently use.

[Subha999]

Can you please share one example python file for the old version (2019.12)?

[filipr]

Before 2020.09 you could only do BaderCharges analysis with an all electron density calculated from an external program like VASP or FHIaims. From 2020.09 QuantumATK can now itself calculate all electron densities with the PW-PAW calculator.

[dprai]

Thank you Subha for raising this topic. Thanks to Filipr and Tue for assiting us.