[QE-users] S Matrix not positive definite error with PBEsol

[John Stoppelman]

Thank you for the advice, I was using an older version of the code (6.2.1). I don't receive the same error when running with Quantum ESPRESSO 6.7, so whatever was wrong must have been fixed.
From,
John Stoppelman

>     On 06/08/2021 9:32 AM Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>      
>      
>     If the structure is correct and pseudopotentials reasonably good, there isn't much that can be done. You may want to use "ParO" or "PPCG" diagonalization instead of "cg" that is very slow.
>      
>     Paolo
> 
>     On Mon, Jun 7, 2021 at 6:44 PM John Stoppelman < jstoppelman at comcast.net mailto:jstoppelman at comcast.net > wrote:
> 
>         > >         Hello,
> >         I am running a vc-relax calculation for a crystal structure, and I'm trying to compare the results between PBE and PBEsol. The SCF converges with PBE using the default Davidson diagonalization. When I switch to PBEsol pseudopotentials from the PSlibary, I receive the error: 
> >          
> >         Error in routine cdiaghg (797):
> >         S matrix not positive definite
> >         When I switch the diagonalization method to 'cg', the calculation converges as normal, however. Are there any settings I can try in order to use PBEsol with the Davidson diagonalization for the SCF? I have attached my input file.
> >         Thank you for any potential help.
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> >     > 
> 
>     --
>     Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>     Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>     Phone +39-0432-558216, fax +39-0432-558222
> 
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