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Messages - dprai

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1
Any suggestions?
I cannot share my python scripts directly here at the forum as it is my ongoing work.

2
Dear experts,

I am currently working on nanoribbons and faced some difficulty in understanding the mismatch in the band and the pdos plots. I have used a very dense k-point(1x1x100) for the calculations and the structures are also well converged(0.01ev/angs). For the pristine system the pdos, dos, and band-structure match well but when I run the calculations fr the doped system, the contribution from the doped element's orbital is missing from the pdos. I have run the calculation using Semi-empirical, DFT-LCAO with different functional too, but the error still persists. If anyone from the forum can assist me in resolving the problem would be highly appreciated. I have attached the file.

The 3-band lines observed between 2 and -1.7 are contributed by the dopant and the same is missing from the PDOS as well as the DOS(i haven't attached the dos here).

3
Thank you Subha for raising this topic. Thanks to Filipr and Tue for assiting us.

4
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)?

5
General Questions and Answers / Re: Barder charge analysis
« on: April 26, 2022, 16:00 »
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

6
Dear experts,
Is it possible to obtain the spin polarized PDOS with respective orbital contribution?
As, the PDOS has no option for orbital contributions including spin up and spin down?
Can we project the spin contribution of the orbitals?

7
General Questions and Answers / Charge Density Difference
« on: March 6, 2022, 13:57 »
Dear All,
How can we obtain a charge density difference plot in ATK?
I have attached a plot for reference. The reference doi for the article is https://doi.org/10.1021/acsomega.1c06860.

8
Dear experts,

I am trying to run bader charge calculation using PAW method using PW calculator. The atomic configuration consists of 122 atoms.
My mini workstation configuration is attached below. Is there any way to run the program in this workstation configuration? As everytime i try to run the program, all the ram are consumed and the program stops suddenly.

Regards

10
General Questions and Answers / Re: Adsorption energy
« on: November 18, 2021, 09:20 »
Yes. You have to calculate the total energy of the host material and total energy of the molecules separately. Please check your inbox. I have asked you some query.

11
General Questions and Answers / Re: Adsorption energy
« on: November 18, 2021, 08:31 »
There is a formula for adsorption energy calculation. The one you obtained is the CP corrected total energy of the complex.
For adsorption energy do,  total energy of the complex - (total energy of the host + total energy of the gas)

12
General Questions and Answers / Re: Adsorption energy
« on: November 18, 2021, 08:14 »
Which ATK version are you using?

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