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/pw_forum@pwscf.org/msg29759.html
Regards Saif On Tue, Dec 19, 2017 at 7:38 AM, B S Bhushan <ecebhus...@gmail.com> 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 > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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