QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dprai on May 11, 2022, 09:38

Title: Band, dos and pdos doesn't match
Post by: dprai 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).

Title: Re: Band, dos and pdos doesn't match
Post by: dprai on May 13, 2022, 06:46

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

Title: Re: Band, dos and pdos doesn't match
Post by: AsifShah on May 16, 2022, 10:58

Can you kindly plot DOS, PDOS seperately along with Legend for orbitals in PDOS?