On Mon, 2014-06-02 at 22:39 +0200, Aleksander Jaworski wrote: > I would like to ask you if there are any improvements appearing > on the horizon regarding my gipaw problems :)
if the overlap matrix is not positive definite (and if the code says it isn't, it isn't), the solution of the secular equation (H-Se)\psi=0 is not possible, unless you find a way to keep eigenvectors of S with nonpositive eigenvalues out of business. P. > best, > Aleksander > > > > > -------- Original Message -------- > Subject: Re: Re: [Pw_forum] GIPAW memory problem? > Date: Mon, 26 May 2014 19:31:45 +0200 > From: Aleksander Jaworski <aleksander.jaworski at mmk.su.se> > To: <pw_forum at pwscf.org> > > Dear Davide, > > With diagonalization='cg' I'm getting almost same error: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine cdiaghg (123): > S matrix not positive definite > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > instead of: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine cdiaghg (118): > S matrix not positive definite > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Conjugate-gradient diagonalization is also much slower in case of my > system. > > Best, > Aleksander > > > > > On Thu, 22 May 2014 13:25:37 +0200, Davide Ceresoli > <davide.ceresoli at istm.cnr.it> wrote: > > Dear Aleksander, > > I see that the memory problem is solved now. This problem > > instead (S matrix not positive, or Cholesky failed) is quite annoying, > > and I will try to debug it. It might take some time. I suspect > > it is due to the diagonalization routines of QE, not by GIPAW. > > > > In the meanwhile, can you try diagonalization='cg' in gipaw? > > > > Best, > > Davide > > > > > > > > On 05/21/2014 06:27 PM, Aleksander Jaworski wrote: > >> Dear Davide, > >> > >> Using SVN versions of QE and GIPAW my glass nmr inputs are passing > >> initialization step finally, but then I'm getting an error: > >> > >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >> Error in routine cdiaghg (118): > >> S matrix not positive definite > >> > >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >> > >> I have checked with '-ndiag 1' flag and it is same. > >> > >> Do you have any ideas how to proceed further? > >> Seems that I'm really unlucky with my system or/and machine:):) > >> > >> greetings, > >> Aleksander > >> > >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
