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 <[email protected]> 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 < [email protected] > mailto:[email protected] > 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. > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu ) > > users mailing list [email protected] > > mailto:[email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > -- > 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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