[CPMD-list] ERROR MESSAGE in wavefunction optimization

[Aloysius Soon Sze Lok]

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
-------------- next part --------------
&CPMD
  OPTIMIZE WAVEFUNCTION
  CONVERGENCE ORBITALS
    1.0e-8
  PCG MINIMIZE
  TIMESTEP
   20.0
  MAXSTEP
   1500
  RHOOUT
  PRINT ENERGY ON
  PRINT FORCES ON
&END

&DFT
  FUNCTIONAL PBE
  GC-CUTOFF
    5.0D-6
  LDA CORRELATION VWN
  NO EXCHANGE CORRELATION TABLE
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
   1 
  POINT GROUP
   AUTO
  CELL 
   5.4682  1.0  1.0  0.0  0.0  0.0
  CUTOFF
   120.0
&END

&ATOMS
*U_MT_PBE.psp KLEINMAN-BYLANDER NLCC=0.5
  LMAX=F LOCAL=P
   4
  0.00000000    0.00000000    0.00000000
  0.00000000    2.73410000    2.73410000
  2.73410000    0.00000000    2.73410000
  2.73410000    2.73410000    0.00000000

*O_MT_PBE.psp KLEINMAN-BYLANDER NLCC=0.5
  LMAX=P
   8 
  1.36705000    1.36705000    1.36705000
  4.10115000    1.36705000    1.36705000
  4.10115000    4.10115000    1.36705000
  1.36705000    4.10115000    1.36705000
  1.36705000    4.10115000    4.10115000
  1.36705000    1.36705000    4.10115000
  4.10115000    1.36705000    4.10115000
  4.10115000    4.10115000    4.10115000
&END