[CPMD-list] ERROR MESSAGE in wavefunction optimization

[Ari P Seitsonen]

Dear Aloysius,

  Since I don't have a pseudo potential for uranium at hand I cannot test your
system, but could you either provide me one or at least send the output of
your job (how many iterations has CPMD managed to perform before the crash?
What is the present convergence at that point?) and the specification of the
hardware and software (compiler, libraries, operating system), that might help
in finding and hopefully also solving the problem.

  Some (minor) comments on your input:

  - You ask for a very, very good convergence on the wave functions, usually
   1e-6 is already very good
  - You want to use the PBE-GGA functional with the Vosko-Wilk-Nusair LDA
   function, why is that? The former was explicitly designed using the PW92
   LDA (which is naturally the default). The difference in the results should
   not be large, though, I admit
  - You have a periodic system with a relatively small unit cell but use only
   the Gamma point for the sampling of the Brillouin zone; in most cases this
   should lead to converged wave function still (however usually with
   otherwise bad properties), in some cases the lattice wouldn't even be
   stable with Gamma only
  - Just to easen up the creation of the input: "SCALE" in the section
   '&SYSTEM' allows you to provide the atomic coordinates in scaled units

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
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 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Fri, 30 Apr 2004, Aloysius Soon Sze Lok wrote:

> Dear all,
> This was a error msg that I received when I performed a wavefunction 
> optimization:
> 
> UNIV| THE LEADING MINOR OF ORDER    1 IS NOT POSITIVE DEFINITE,
> UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.
> STOPGM! STACK OF MAIN CALLS:
> STOPGM! CALL     PCGRAD
> STOPGM! CALL        RGS
>                                                                                                                                                                                                                     
>  PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF
> 
> What could the possible reason be? Thanks for your time.
> 
> Attached is the input file.
> 
> 
> -- 
> Aloysius Soon SL
> Postgraduate Student
> Structural & Computational Chemistry
> Chemistry Department
> The University Of Auckland, New Zealand
> Phone: +64 9 373 7599 ext 88291
> Email: a.soon at auckland.ac.nz
>