Dear Prof. Guido Fratesi Thank you very much for your reply.
I also take this opportunity to wish you all a merry Christmas. !! Regards, sonu ========================================== Sonu Kumar Phd Student,Physics Department Indian Institute of Technology ,Delhi-110016, India https://profiles.google.com/1009ukumar web:-http://www.iitd.ac.in/ ========================================== On Fri, Dec 23, 2011 at 2:33 PM, Guido Fratesi <fratesi at mater.unimib.it> wrote: > Dear Sonu Kumar, > > in general this warning means that the forces you are computing are not > very accurate, BUT relatively to their absolute value. > ?Here, the absolute value of the force is very small so even a tiny SCF > correction appears large, so the warning. You can safely ignore it > because there's no harm in missing forces by 25% when they are > negligible. Notice that how large a 'negligible' force depends on you > and the system under investigation. > ?In my experience this situation is not unfrequent at the end of the > optimization process. I expect you could get accurate results in terms > of coordinates and total energy also with a bit larger scf threshold > (1d-8?). > > Guido > > Il 12/23/2011 05:47 AM, Sonu Kumar ha scritto: >> Dear all QE users, >> >> During optimization, i got following message: >> >> ? Total force = ? ? 0.000004 ? ? Total SCF correction = ? ? 0.000001 >> ? SCF correction compared to forces is too large, reduce conv_thr >> >> Total force is ?less than total scf correction. Then why the message >> is contradicting? I used ?conv threshold for scf=1.0d-10. >> >> Thank you. >> >> regards, >> >> ========================================== >> Sonu Kumar >> Phd Student,Physics Department >> Indian Institute of Technology ,Delhi-110016, India >> web:-http://www.iitd.ac.in/ >> ========================================== >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > -- > Guido Fratesi > > Dipartimento di Scienza dei Materiali > Universita` degli Studi di Milano-Bicocca > via Cozzi 53, 20125 Milano, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
