Hi, This has no influence, it is a message about the Pulay mixing algorithm which tries to solve the problem using SVD since the inversion failed. When an inversion fails in a Pulay mixing scheme it means that two iterations are extremely close and thus the matrix becomes non-invertible. When this happens one can change to the SVD routine which will more likely work.
Den tir. 10. mar. 2020 kl. 22.03 skrev SIFUNA, james <[email protected] >: > Hello all, > > I get this error when approaching convergence, what could be the issue? I > see some similar questions pointing in this direction. > > *mix: Pulay -- inversion failed, > SVD [rank/size] 3 / 5* > James > > El destino baraja las cartas, pero nosotros las jugamos. > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
