Ok... I have rerun the calculation... surprisingly, it completed without any error. Any way... Thank you Dr. Ullah for your kind reply.
On Wed, Dec 20, 2017 at 4:32 PM, Saif Ullah <[email protected]> wrote: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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