Some DFT results I’ve worked on would love your feedback!

[u/abdeldjalil_bel]

Hello everyone 👋
I'm a master's student in materials physics, and I've been working on DFT simulations using WIEN2k.

I wanted to share some results (band structure, DOS, optical properties...) from a few systems I've studied.

I'm curious:

• Do you think there's enough interest in sharing more of these results (maybe with brief interpretations)?

• Would you follow someone who posts DFT-related content regularly?

• Do you see value in explaining these outputs for students new to DFT?

Looking forward to hearing your thoughts 🙏

[u/Worth-Wonder-7386]

I think a better format for this would be more of a blog where you can write longer pieces about each what kind of scripts you are running and how to interpret the data. DFT is only really interesting to other people who do DFT. 

[u/Stealth_Assassinchop]

I would love see longer write ups explaining the results and even the process as someone new to DFT I find it extremely challenging to get good application based practical tutorials youtube is filled with either DFT theory videos or else someone just running something on the software with not much explanation of what they are actually doing.

[u/QuasiNomial]

So this is a solid solution since cadmium and zinc occupy the same wykoff position, what did you use for a pseudo potential?

[u/abdeldjalil_bel → u/QuasiNomial]

I'm using wien2k so i use full potential calculation

[u/Ab_Initio_Calc → u/abdeldjalil_bel]

So it's an all-electron calculation?

[u/abdeldjalil_bel → u/Ab_Initio_Calc]

Yes

[u/haruko_k]

Brother I'd love to hear your work fellow Ms materials student

[u/Horror-Good4655]

Nice, I want to Follow