[QE-users] Why my material do not get optimized with vc-relax using HSE?

[Simon Imanuel Rombauer]

Dear Naimi,

I am no expert in using QE but it seems like your unit-cell volume is oscillating. I'd try to create a CuI.EXIT file the outdir that stops the calculation when the oscillations occur, then change mixing_beta and continue the calculate again (you need to change 'restart_mode' then). 
Also I belive ecutrho is a little too low when using NC-PP, not sure though...

Best,
Simon

Am Montag, Juli 03, 2023 13:17 CEST, schrieb NAIMI SALMA <salma_naimi at um5.ac.ma>:

> 
> I tried so many times to do a vc-relax calculation to my material with Quantum ESPRESSO . But the material is not converging when using hybrid functional like HSE, I do not get the block :
> 
> ``` Begin final coordinates
>      End final coordinates```
> 
> How can I solve this problem please?
> 
> PS: I attached the input file. I can't attach the output because it's too big so I attached also a file that contains the development of unit-cell volume, extracted from the output file.
> 
>