[CPMD-list] a question about prfo
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Mon Aug 6 06:18:01 CEST 2007
On Sun, 5 Aug 2007, Bin Pan wrote:
BP> Hi CPMD users,
hi bin,
BP> I am trying to locate a transition state structure for a system
BP> comprised of 75 atoms.
BP> I got the following non-convergent behavior.
BP>
BP> Can you guys please suggest some way to cope with this problem?
BP> Thanks a lot!
it is really hard to give any advice without seeing the rest
of your input. any advice will be fishing in the dark...
in general, you have to make sure that your forces
are well converged (vs cutoff and wavefunction convergence),
much better than what is sufficient for an MD, by the way.
there should be some comments in the mailing list archive
on doing a transition state search by salomon billeter.
hope that helps.
cheers,
axel.
BP>
BP> *** TOTAL STEP NR. 22 GEOMETRY STEP NR. 1 ***
BP> *** GNMAX= 4.916130E-02 ETOT= -408.646638 ***
BP> *** GNORM= 1.320752E-02 DETOT= 0.000E+00 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 1005.33 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 40 GEOMETRY STEP NR. 2 ***
BP> *** GNMAX= 4.909104E-02 [2.00E-02] ETOT= -408.646591 ***
BP> *** GNORM= 1.322082E-02 DETOT= 4.722E-05 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 810.68 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 58 GEOMETRY STEP NR. 3 ***
BP> *** GNMAX= 4.923094E-02 [4.00E-02] ETOT= -408.646643 ***
BP> *** GNORM= 1.319747E-02 DETOT= -5.183E-05 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 806.17 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 75 GEOMETRY STEP NR. 4 ***
BP> *** GNMAX= 4.907017E-02 [2.00E-02] ETOT= -408.646776 ***
BP> *** GNORM= 1.314087E-02 DETOT= -1.332E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 753.69 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 93 GEOMETRY STEP NR. 5 ***
BP> *** GNMAX= 4.925369E-02 [4.00E-02] ETOT= -408.646419 ***
BP> *** GNORM= 1.328620E-02 DETOT= 3.563E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 806.71 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 111 GEOMETRY STEP NR. 6 ***
BP> *** GNMAX= 4.905686E-02 [2.00E-02] ETOT= -408.647084 ***
BP> *** GNORM= 1.312080E-02 DETOT= -6.642E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 823.27 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 128 GEOMETRY STEP NR. 7 ***
BP> *** GNMAX= 4.926849E-02 [4.00E-02] ETOT= -408.646058 ***
BP> *** GNORM= 1.331523E-02 DETOT= 1.026E-03 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 757.91 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 145 GEOMETRY STEP NR. 8 ***
BP> *** GNMAX= 4.913088E-02 [2.00E-02] ETOT= -408.646972 ***
BP> *** GNORM= 1.314827E-02 DETOT= -9.138E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 782.81 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 162 GEOMETRY STEP NR. 9 ***
BP> *** GNMAX= 4.919262E-02 [4.00E-02] ETOT= -408.646189 ***
BP> *** GNORM= 1.329784E-02 DETOT= 7.832E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 754.11 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 179 GEOMETRY STEP NR. 10 ***
BP> *** GNMAX= 4.916156E-02 [2.00E-02] ETOT= -408.646863 ***
BP> *** GNORM= 1.314753E-02 DETOT= -6.744E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 760.05 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 196 GEOMETRY STEP NR. 11 ***
BP> *** GNMAX= 4.916124E-02 [4.00E-02] ETOT= -408.646331 ***
BP> *** GNORM= 1.329776E-02 DETOT= 5.317E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 766.36 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 213 GEOMETRY STEP NR. 12 ***
BP> *** GNMAX= 4.915755E-02 [2.00E-02] ETOT= -408.646455 ***
BP> *** GNORM= 1.330391E-02 DETOT= -1.242E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 765.85 ***
BP> ****************************************************************
BP> *** TOTAL STEP NR. 230 GEOMETRY STEP NR. 13 ***
BP> *** GNMAX= 4.916522E-02 [4.00E-02] ETOT= -408.646589 ***
BP> *** GNORM= 1.320546E-02 DETOT= -1.333E-04 ***
BP> *** CNSTR= 0.000000E+00 TCPU= 756.20 ***
BP> ****************************************************************
BP>
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BP>
--
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
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