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Topics - dprai

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1
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



2
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?

3
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

4
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.


5
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).

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

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