Dear Bhushan, It means that you have already achieved (nearly achieved) the convergence as can be concluded from the following sentence by prof. Paolo (This kind of errors invariably happens when you are very close
to the minimum and you have some numerical noise on forces. It is useless in my opinion to insist: your system is sufficiently relaxed Paolo) I'm surely not a QE expert but when I have this kind of problem, I usually change (a bit) the positions of few atoms and do a relax calculation following by an scf-calc. Regards Saif Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 [email protected] Cell# +55 32 9110-7851 https://www.researchgate.net/profile/Saif_Ullah41 On Tue, Dec 19, 2017 at 11:43 AM, B S Bhushan <[email protected]> wrote: > Dear Dr. Saif, > > I have through this link before posting the error. However, I could not > find a solution to my problem there. > > > On Tue, Dec 19, 2017 at 6:07 PM, Saif Ullah <[email protected]> wrote: > >> It is a well-known error. >> >> The following links may be helpful. >> http://qe-forge.org/pipermail/pw_forum/2014-September/105225.html >> https://www.mail-archive.com/[email protected]/msg29759.html >> >> Regards >> Saif >> >> >> On Tue, Dec 19, 2017 at 7:38 AM, B S Bhushan <[email protected]> >> wrote: >> >>> Dear experts... >>> >>> I have received this following error when I was trying to optimize a >>> doped graphene sheet. >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> %%%%%%%%%%%%%%%%%% >>> Error in routine bfgs (1): >>> dE0s is positive which should never happen >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> %%%%%%%%%%%%%%%%%%% >>> >>> Please suggest me.... how to avoid this error. >>> >>> Thank you very much for your precious time and knowledge. >>> >>> Sincerely, >>> B S Bhushan, >>> Ph.D Scholar, >>> ABV-IIITM Gwalior, India. >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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