[CPMD-list] Geometry Optimization of H2O and O2

[Brian Jerry]

hi,

I am a new CPMD user. I am trying to do a simple test of optimizing the 
geometry of 2 water moleculars and 1 Oxygen molecular. Got some trouble with 
convergence. Any suggestion?

Thanks.

Jerry

--- My input file ---

&CPMD
  OPTIMIZE GEOMETRY
  PCG MINIMIZE
  TIMESTEP
    20
  MEMORY BIG
  CONVERGENCE
    1.0e-4  1.0e-4
  SPLINE POINTS
    1001
&END


&DFT
  NEWCODE
  EXCHANGE CORRELATION TABLE NO
  FUNCTIONAL BLYP
  GC-CUTOFF
    5.0e-6
&END



&SYSTEM
  ANGSTROM
  SYMMETRY
    1
  CHARGE
    0.0
  CELL
   6.3 1.0 1.0 0.0 0.0 0.0
  CUTOFF
    50.0
&END

&ATOMS

  ATOMIC CHARGES
    -0.6
     0.3

*008-O-ca--vgrp.uspp NEWF BINARY
   LMAX=P
   4
       2.6518    -1.5714    -0.1309
      -3.8442     0.5428    -2.4979
       0.7327    -4.2440     2.1886
       0.8347    -4.7227     3.3691


*001-H-gpw--campos.uspp NEWF BINARY
   LMAX=S
   4
       2.6813    -2.5699    -0.0836
       3.5705    -1.2189    -0.3089
      -3.5930    -0.0389    -3.2716
      -3.0803     1.1482    -2.2743
&END

--- Output file ---

================================================================
=                  GEOMETRY OPTIMIZATION                       =
================================================================
NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
LINE SEARCH : LAMBDA=.781           ENERGY =          -60.550228
   1  4.678E-01   4.831E-02     -57.103813   -5.710E+01      8.89
LINE SEARCH : LAMBDA=.885           ENERGY =          -64.501797
   2  1.280E-01   2.781E-02     -61.868566   -4.765E+00      8.70
LINE SEARCH : LAMBDA=.735           ENERGY =          -65.196588
   3  1.283E-01   1.030E-02     -64.635310   -2.767E+00      8.24
LINE SEARCH : LAMBDA=.499           ENERGY =          -65.671394
   4  1.212E-01   1.101E-02     -65.280482   -6.452E-01      8.23
LINE SEARCH : LAMBDA=.725           ENERGY =          -65.831191
   5  5.397E-02   4.565E-03     -65.671525   -3.910E-01      8.26
LINE SEARCH : LAMBDA=.576           ENERGY =          -65.912395
   6  3.951E-02   3.628E-03     -65.837318   -1.658E-01      8.61
LINE SEARCH : LAMBDA=.783           ENERGY =          -65.969933
   7  2.828E-02   2.348E-03     -65.917186   -7.987E-02      8.67
LINE SEARCH : LAMBDA=.683           ENERGY =          -65.998637
   8  2.252E-02   1.583E-03     -65.970402   -5.322E-02      8.17
LINE SEARCH : LAMBDA=.745           ENERGY =          -66.023312
   9  1.678E-02   1.625E-03     -65.999339   -2.894E-02      8.24
LINE SEARCH : LAMBDA=.940           ENERGY =          -66.045945
................................................................................................
................................................................................................
................................................................................................
2925  1.695E-04   4.941E-05     -66.451406    0.000E+00     10.18
LINE SEARCH : LAMBDA=.258-307       ENERGY =          -66.451406
2926  1.695E-04   4.941E-05     -66.451406    0.000E+00     10.45
LINE SEARCH : LAMBDA=.581-307       ENERGY =          -66.451406
2927  1.695E-04   4.941E-05     -66.451406    1.421E-14     10.27
LINE SEARCH : LAMBDA=.484-309       ENERGY =          -66.451406
2928  1.695E-04   4.941E-05     -66.451406   -1.421E-14     10.04
LINE SEARCH : LAMBDA=.726-308       ENERGY =          -66.451406
2929  1.695E-04   4.941E-05     -66.451406    0.000E+00     10.32
LINE SEARCH : LAMBDA=.163-307       ENERGY =          -66.451406
2930  1.695E-04   4.941E-05     -66.451406    1.421E-14     10.29
LINE SEARCH : LAMBDA=.136-309       ENERGY =          -66.451406
2931  1.695E-04   4.941E-05     -66.451406   -1.421E-14     10.16
LINE SEARCH : LAMBDA=.341-310       ENERGY =          -66.451406
2932  1.695E-04   4.941E-05     -66.451406    0.000E+00      9.97
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     CNSTFC
STOPGM! CALL     CNSTFC
STOPGM! CALL     PCGRAD
STOPGM! CALL     RGSVAN


PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF

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