On Thu, 22 Nov 2007, ????? ?????? 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> IA> ____________________________________________________________________________________ IA> Be a better pen pal. IA> Text or chat with friends inside Yahoo! Mail. See how. http://overview.mail.yahoo.com/ IA> _______________________________________________ IA> Pw_forum mailing list IA> Pw_forum at pwscf.org IA> http://www.democritos.it/mailman/listinfo/pw_forum IA> -- ======================================================================= 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.
