[CPMD-list] a question about prfo

[Bin Pan]

Hi CPMD users,

I am trying to locate a transition state structure for a system 
comprised of 75 atoms.
I got the following non-convergent behavior.

Can you guys please suggest some way to cope with this problem?
Thanks a lot!

  *** TOTAL STEP NR.    22           GEOMETRY STEP NR.      1  ***
  *** GNMAX=  4.916130E-02                ETOT=   -408.646638  ***
  *** GNORM=  1.320752E-02               DETOT=     0.000E+00  ***
  *** CNSTR=  0.000000E+00                TCPU=       1005.33  ***
  ****************************************************************
  *** TOTAL STEP NR.    40           GEOMETRY STEP NR.      2  ***
  *** GNMAX=  4.909104E-02 [2.00E-02]     ETOT=   -408.646591  ***
  *** GNORM=  1.322082E-02               DETOT=     4.722E-05  ***
  *** CNSTR=  0.000000E+00                TCPU=        810.68  ***
  ****************************************************************
  *** TOTAL STEP NR.    58           GEOMETRY STEP NR.      3  ***
  *** GNMAX=  4.923094E-02 [4.00E-02]     ETOT=   -408.646643  ***
  *** GNORM=  1.319747E-02               DETOT=    -5.183E-05  ***
  *** CNSTR=  0.000000E+00                TCPU=        806.17  ***
  ****************************************************************
  *** TOTAL STEP NR.    75           GEOMETRY STEP NR.      4  ***
  *** GNMAX=  4.907017E-02 [2.00E-02]     ETOT=   -408.646776  ***
  *** GNORM=  1.314087E-02               DETOT=    -1.332E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        753.69  ***
  ****************************************************************
  *** TOTAL STEP NR.    93           GEOMETRY STEP NR.      5  ***
  *** GNMAX=  4.925369E-02 [4.00E-02]     ETOT=   -408.646419  ***
  *** GNORM=  1.328620E-02               DETOT=     3.563E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        806.71  ***
  ****************************************************************
  *** TOTAL STEP NR.   111           GEOMETRY STEP NR.      6  ***
  *** GNMAX=  4.905686E-02 [2.00E-02]     ETOT=   -408.647084  ***
  *** GNORM=  1.312080E-02               DETOT=    -6.642E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        823.27  ***
  ****************************************************************
  *** TOTAL STEP NR.   128           GEOMETRY STEP NR.      7  ***
  *** GNMAX=  4.926849E-02 [4.00E-02]     ETOT=   -408.646058  ***
  *** GNORM=  1.331523E-02               DETOT=     1.026E-03  ***
  *** CNSTR=  0.000000E+00                TCPU=        757.91  ***
  ****************************************************************
  *** TOTAL STEP NR.   145           GEOMETRY STEP NR.      8  ***
  *** GNMAX=  4.913088E-02 [2.00E-02]     ETOT=   -408.646972  ***
  *** GNORM=  1.314827E-02               DETOT=    -9.138E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        782.81  ***
  ****************************************************************
  *** TOTAL STEP NR.   162           GEOMETRY STEP NR.      9  ***
  *** GNMAX=  4.919262E-02 [4.00E-02]     ETOT=   -408.646189  ***
  *** GNORM=  1.329784E-02               DETOT=     7.832E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        754.11  ***
  ****************************************************************
  *** TOTAL STEP NR.   179           GEOMETRY STEP NR.     10  ***
  *** GNMAX=  4.916156E-02 [2.00E-02]     ETOT=   -408.646863  ***
  *** GNORM=  1.314753E-02               DETOT=    -6.744E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        760.05  ***
  ****************************************************************
  *** TOTAL STEP NR.   196           GEOMETRY STEP NR.     11  ***
  *** GNMAX=  4.916124E-02 [4.00E-02]     ETOT=   -408.646331  ***
  *** GNORM=  1.329776E-02               DETOT=     5.317E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        766.36  ***
  ****************************************************************
  *** TOTAL STEP NR.   213           GEOMETRY STEP NR.     12  ***
  *** GNMAX=  4.915755E-02 [2.00E-02]     ETOT=   -408.646455  ***
  *** GNORM=  1.330391E-02               DETOT=    -1.242E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        765.85  ***
  ****************************************************************
  *** TOTAL STEP NR.   230           GEOMETRY STEP NR.     13  ***
  *** GNMAX=  4.916522E-02 [4.00E-02]     ETOT=   -408.646589  ***
  *** GNORM=  1.320546E-02               DETOT=    -1.333E-04  ***
  *** CNSTR=  0.000000E+00                TCPU=        756.20  ***
  ****************************************************************