[CPMD-list] PROGRAM STOPS IN SUBROUTINE UINV| ILLEGA

[cdy2000 at vip.sina.com]

Hello, every CPMDer!

    when I optimize the GEOMETRY of a oxide, there is the problem after many steps: 

3485  3.416E-04   2.018E-05   -1447.214130    0.000E+00    185.50
 LINE SEARCH: WARNING! 2*E0-4*E1+2*E2 == 0.0
 LINE SEARCH : LAMBDA=.399-309       ENERGY =          -1447.2141    
3486  3.416E-04   2.018E-05   -1447.214130    0.000E+00    185.38
 LINE SEARCH : LAMBDA=.797-308       ENERGY =          -1447.2141    
3487  3.416E-04   2.018E-05   -1447.214130    0.000E+00    185.56
 LINE SEARCH: WARNING! 2*E0-4*E1+2*E2 == 0.0
 LINE SEARCH : LAMBDA=.747-310       ENERGY =          -1447.2141    
3488  3.416E-04   2.018E-05   -1447.214130    2.274E-13    185.81
 LINE SEARCH : LAMBDA=.747-309       ENERGY =          -1447.2141    
3489  3.416E-04   2.018E-05   -1447.214130    0.000E+00    186.19
 UNIV| THE LEADING MINOR OF ORDER    1 IS NOT POSITIVE DEFINITE, 
 UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.


 PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF

then the process ends, I want to know how to solve the problem in modifying the parameters of the input code?

    Thanks for any help!

Sincerely Cao Dayong
______________________________________

===================================================================