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

[Paolo Giannozzi]

Find the equilibrium lattice parameter "the old way", that is, with a 
E(V) equation of state. There is something wrong with exact-exchange stress

Paolo

On 7/3/23 13:17, NAIMI SALMA wrote:
> 
> 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.
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222