[Pw_forum] neb

[Axel Kohlmeyer]

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.