On Tue, Jun 8, 2021 at 9:32 PM John Stoppelman <[email protected]> wrote:
> 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. > not necessarily so, unfortunately. That error sometimes is real and reproducible, (S matrix is _really not_ positive definite), sometimes is due to numerical noise and is erratic. Paolo 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]> > 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 ( www.max-centre.eu) > users mailing list [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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [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
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