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.
input.pwi
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