Topics

1

General Questions and Answers / Script to convert electron density to charge density?

« on: May 26, 2022, 11:44 »

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.

2

General Questions and Answers / Band, dos and pdos doesn't match

« on: May 11, 2022, 09:38 »

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

General Questions and Answers / Spin Polarised PDOS with orbital contribution

« on: April 12, 2022, 11:29 »

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?

4

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.

5

General Questions and Answers / Problem in bader charge calculations.

« on: February 21, 2022, 14:11 »

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