Yambo Community Forum

Dear Yambo and Lumen users,
Performing the "SHG in AlAs" tutorial on Lumen web-site http://www.attaccalite.com/lumen/shg_in_AlAs.html, I faced the following problem. In r_setup output I have "[WARNING]Metallic system", which makes impossible later nonlinear calculation. However, AlAs has band gap.
I used hbn_out_DS2_KSS file from ABINIT caclulation.
Also the r_setup file says that there are 36 electrons while, according to pseudopotentials, there are only 8 electrons.
I strictly followed the tutorial steps and used tutorial's inputs for Lumen and Abinit.
What could be the problem?
Any suggestions would be highly appreciable! Thank You!

Dear Maksim

the hbn_out_DS2_KSS file is for the tutorial on hexagonal boron nitride (hBN) http://www.attaccalite.com/lumen/linear_response.html

for the AlAs you have to use Abinit input files and generate the KSS file: http://www.attaccalite.com/lumen/tutori ... abinit.tgz

let me know if you have problem to generate it

best
Claudio

Dear Claudio ,

Sorry, it was a misprint. Actually, I used proper AsAl input. So, the problem is still present.

Dear Maksim

I repeated the calculation of AlAs with Yambo 4.4.0 and everything was fine.

https://github.com/yambo-code/yambo/wik ... -format%29

I used QuantumEpresso instead of Abinit, because I do not use the last one since long time.
I updated the Tutorial webpage, now you can find also the QE input files.

http://www.attaccalite.com/lumen/shg_in_AlAs.html

let me know if it works

Best
Claudio

Dear Maksim,
can you attach the input files you used for abinit, report the abinit version and finally attach the yambo report file.

Thanks,
D.