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

[Paolo Giannozzi]

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>
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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