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Messages - dprai

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1
Is this feature available in Quantum Atk 2019 version?

2
Dear Dr. Anders and other  experts,
Do you have any suggestion on this one?

3
You can check the Brillouin zones in the nanolab builder section whether G,M,K,G symmetry points exist or not.
If not, you can detect crystal symmetry and symmetrise the system.

4
Dear Filipr,
What to do when we have a gas adsorbed on a periodic system?
How shall we perform the HOMO-LUMO calculation in such case?

5
Did you take BSSE incorporating dispersion correction into consideration during the optimisation process?

6
Dear Experts,

I am performing hydrogen molecules sensor calculation in a H-passivated nanoribbons system. When I'm running the PDOS calculation, the H-s orbital contribution for passivated and the adsorbed atoms cannot be distinguished in the PDOS plot as the output in given for cumulative H-s orbital.

I want to know the approach through which we can visualize the orbital contribution of passivated and adsorbed hydrogen atoms in the PDOS calculations.

Thanks in advance



7
General Questions and Answers / Tight Tier 1
« on: December 27, 2022, 08:19 »
What are the underlying theory behind Tight Tier 1 and similar other Tight Tier basis sets?
I could not find it in the manual. Can anyone share a link to it?

8
Job manager, lab floor and builder were open when this happened.

9
Today, the issue arised when I dragged the optimised structure from lab floor to builder. Some other days, it occurs when some simulations are running for some long hours and when we try to use builders for structure building.

Dear kimp, are you a QuantumATK Staff?

Is it safe to share the license information and everything here in public??

10
Dear ATK-Staff/developer,

The structures in the builder/viewer are not visible. The atoms are replaced by dots. These problem has been very frequent and to do anykind of analysis like elf, edd etc is impossible. To resolve the problem, we have to terminate the ongoing simulations and restart ATK. I have been facing the problem frequently. What is the solution fr such problems. I am using ATK-2019-12-sp1.

I hope these questions again doesn't remain unanswered just like the queries i have put forward many times after paying such an hefty amount for the software.

https://forum.quantumatk.com/index.php?topic=9663.0
https://forum.quantumatk.com/index.php?topic=9593.0

Regards

11
Dear experts,

Is there any way or script to convert the obtained electron density to charge density ?

The reason for bringing up this topic is to analyse the charge density difference between the adsorbate and the adsorbed molecules during the absorption process.


12
Any suggestions?
I cannot share my python scripts directly here at the forum as it is my ongoing work.

13
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).

14
Thank you Subha for raising this topic. Thanks to Filipr and Tue for assiting us.

15
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)?

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