Please verify how far from convergence the BFGS procedure is. If it is very close, as I suspect, there is no point in insisting.
Paolo On Mon, Nov 14, 2016 at 4:54 PM, janardhan H.L. <[email protected]> wrote: > Dear Respected forum members, > > While relaxing the slab with 'cg' diagonalization method, I have > encountered this error (Error in routine bfgs (1): NR step-length > unreasonably short). In bfgs_module.f90 it says the following, > IF ( nr_step_length < eps16 ) & CALL errore( 'bfgs', 'NR step-length > unreasonably short', 1 ) > > In the forum mail archive, this error has not been mentioned. kindly let > me know what would be the possible reasons for this error? > Thanks and regards > > Janardhan > Korea Institue of Science and Technology > Seoul, S.Korea > > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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