[Pw_forum] neb
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Thu Nov 22 17:28:03 CET 2007
On Thu, 22 Nov 2007, ÇÍÓÇä ÚÑíÞÇÊ wrote:
IA> Hi
IA> below is neb output file ,it`s still running ,my
IA> question can this neb job converged ? If no,how could
hi!
how should anybody be able to tell it from the little
information you provide???
your question is like asking "will the brown horse win the race?"
without telling anybody the horses' names are, who is riding them,
and what the race is.
if you want help, you have give people a chance. nobody
here has psychic abilities and can read your computer's
mind. even if it may look like it on occasion...
cheers,
axel.
IA> I make it better
IA> best regard
IA> Ihsan
IA> Jordan university -Amman
IA>
IA> calculation = neb
IA> restart_mode = restart
IA> opt_scheme = broyden
IA> num_of_images = 8
IA> nstep = 50
IA> CI_scheme = no-CI
IA> first_last_opt = F
IA> coarse-grained phase-space = F
IA> use_freezing = F
IA> ds = 1.0000 a.u.
IA> k_max = 0.3000 a.u.
IA> k_min = 0.2000 a.u.
IA> suggested k_max = 0.6169 a.u.
IA> suggested k_min = 0.4112 a.u.
IA> path_thr = 0.1000 eV / A
IA>
IA> ------------------------------ iteration 5
IA> ------------------------------
IA>
IA> tcpu = 0.1 self-consistency for image 2
IA> tcpu = 233610.5 self-consistency for image 3
IA> tcpu = 495616.2 self-consistency for image 4
IA> tcpu = 525905.7 self-consistency for image 5
IA> tcpu = 557074.3 self-consistency for image 6
IA> tcpu = 586500.5 self-consistency for image 7
IA>
IA> activation energy (->) = 5.301332 eV
IA> activation energy (<-) = 1.314140 eV
IA>
IA> image energy (eV) error (eV/A)
IA> frozen
IA>
IA> 1 -24438.8519036 1.707793
IA> T
IA> 2 -24436.1036226 3.559105
IA> F
IA> 3 -24436.1776232 1.594526
IA> F
IA> 4 -24434.4137114 3.410501
IA> F
IA> 5 -24433.5505712 3.090315
IA> F
IA> 6 -24434.3100502 2.919468
IA> F
IA> 7 -24434.8021457 3.902409
IA> F
IA> 8 -24434.8647109 3.415599
IA> T
IA>
IA> path length = 11.684 bohr
IA> inter-image distance = 1.669 bohr
IA>
IA>
IA>
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--
=======================================================================
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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