Inquiry about Denchar equivalence in sisl

**Good afternoon, I recently asked about utilizing denchar for my calculations. Nick mentioned that it could be possible to do denchar calculations using sisl and I would like to test it to calculate the HOMO and LUMO of my systems. May I ask how can I properly use sgrid to find them? **

Version details For example in denchar we can start by using denchar -k 3 -w 4 file.fdf
which will plot only the wave-function with (original) index 4 of the third k-point in the (WFSX) file. How can we do the same with sisl? I assume it would be in sgrid in this case. How? Which nc file should I find? Thank you and looking forward to your thoughts EL-abed

[el-abed]

Thank you very much for the message @zerothi ! Really eager to see how that goes! I do have a couple of questions: 1- Concerning denchar, I assume i should reinstall siesta and then install all utilities is that correct? 2- Concerning k pts, cut off energy and such do you need me to do some convergence tests just to be as realistic as possible? I know you said the final answer doesnt have to be accurate but at least we could aim for good numbers right? 3- I love how the code gave me the 6 fdf files we need instead of having to put true then false to get 3 by 3. LOVE IT 😃 Thank you very much again Nick! Happy to be part of this mini project! Eager to see how it goes.

[pfebrer]

sisl.get_sile(““0.158_P_G.fdf””).plot.wavefunction(i=4, k=(0,0,0))

That’s what I did, but for some reason I get the error.

Was wondering which command allows me to get the Hamiltonian nc files? Because Im doing a siesta not transiesta calculation so tshs is not part of my calculation.

TS.HS.Save true

You can use it in regular siesta calculations.

I want to send the entire folder but even when zipped its massive (>10 GB) due to the WFSX file. Any other option?

No need to send it then 😃 You can try with the TSHS hamiltonian, should work.