Dear Davide, I would like to ask you if there are any improvements appearing on the horizon regarding my gipaw problems :)
best, Aleksander -------- Original Message -------- Subject: Re: Re: [Pw_forum] GIPAW memory problem? Date: Mon, 26 May 2014 19:31:45 +0200 From: Aleksander Jaworski <[email protected]> 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 >> >>
