[Pw_forum] Fwd: Re: Re: GIPAW memory problem?

[Paolo Giannozzi]

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
> >>
> >>
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