[CPMD-list] Another message while converging wavefunczion

[Masroor Ahmad]

Dear All,
After restarting from ealier run which failed in subroutine SOLVE,,,(my 
previuos message to list)..now I got another failure in UNIV.
I'm trying to optimize structure of 16 atoms molecule in 0 SYMMETRY and 
a cell size 9.2 1 1.Plane wave energy cutoff I used is 40 ryd.
and using Goedecker type PP for C,H,V,N and O.
Thanks
 ****************************************************************
 *** TOTAL STEP NR.    77           GEOMETRY STEP NR.      2  ***
 *** GNMAX=  5.209175E-02 [7.26E-02]     ETOT=   -172.086977  ***
 *** GNORM=  1.547440E-02               DETOT=    -1.905E-03  ***
 *** CNSTR=  0.000000E+00                TCPU=         84.73  ***
 ****************************************************************
   1  1.093E-02   2.440E-03    -171.931822    1.552E-01      2.36
   2  6.392E-03   5.844E-04    -172.072745   -1.409E-01      2.36
   3  5.461E-03   3.172E-04    -172.082256   -9.511E-03      2.38
   4  4.407E-03   1.979E-04    -172.084799   -2.543E-03      2.40
   5  5.013E-03   1.176E-04    -172.085981   -1.182E-03      2.43
   6  4.041E-03   8.228E-05    -172.086368   -3.869E-04      2.44
   7  2.033E-03   5.608E-05    -172.086585   -2.176E-04      2.46
 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 [PROC=   0]
-- 

Your's truly
Masroor Ahmad

-------------------------------------------------|
Institute für Anorganische und Analytische Chemie|
Friedrich-Schiller Universität Jena              |
Carl-Zeiss Promenade 10                          |
D-07743 Jena (Germany)                           |
-------------------------------------------------|
Tel: +49(0)3641-644028                           |
Fax: +49(0)3641-644036                           | 
Mob: +49(0)1798880964                            | 
-------------------------------------------------|
Residence:                                       | 
Apartment 605,Am Herrenberg 11                   |
07745 Jena (Germany)                             |
-------------------------------------------------|