I was running another test where I changed: mixing_beta = 0.5 diag_thr_init = 1.0D-6 upscale = 1000
And it converged pretty fast after 5 bfgs steps. Thank you all for the help. On 31 August 2017 at 18:44, Ricardo Afonso <[email protected]> wrote: > Dear Kevin May, > > Thanks a lot for your answer. I will try it again using your advice. > > Kind Regards, > > Afonso. > > On 31 August 2017 at 15:54, Kevin May <[email protected]> wrote: > >> Hi Ricardo >> >> If I understand correctly, you are saying that you no longer get scf >> convergence after a few bfgs steps. This can be a frustrating problem, but >> it has been mentioned on this forum before that after you have tried >> changing things like smearing (yours is very small, why?) and mixing_beta >> (sometimes going down to 0.2-0.3 helps), a useful thing to try is setting >> scf_must_converge = .false. (see PW input file description). >> >> Scf convergence can be very sensitive to changes in the atomic positions, >> so if you just "power through" an intermediate geometry you might start >> getting scf convergence again after another bfgs step. You want to keep an >> eye on it to make sure it was just a one-time issue, and that you get scf >> convergence in the bfgs steps that follow >> (i.e. be careful). >> >> >> Good luck. >> >> On 31 August 2017 at 15:28, Ricardo Afonso <[email protected]> wrote: >> >> > Dear Lorenzo, >> > >> > I was not asking to someone to recompile my code and did what I have >> just >> > done. By other reason, what I'm looking for is if there is any error in >> > what I have just done, in terms of my input file. For example, changing >> > upscale may bring some difficult to the code to keep the convergence. >> > I did not mean to anyone testing my code or something like that. I'm >> sorry >> > if that is what sounded. Anyway, I have gone through a good piece of >> this >> > forum, but it does not seem that anyone came across the fact that after >> a >> > few 'bfgs' cycles the limit of 'scf' cycles is reached. I'm open as wall >> > for any reference, book, video or website of help, once this "error" >> keeps >> > coming up for my structures. >> > >> > Otherwise, thank you for your answer. >> > >> > Regards. >> > >> > -- >> > Ricardo Afonso >> > Student of Magnetism and Superconductivity Group >> > Federal University of Sao Carlos >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > [email protected] >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> >> -- >> Kevin May >> PhD Candidate >> Department of Mechanical Engineering, MIT >> > > > > -- > Ricardo Afonso > Student of Magnetism and Superconductivity Group > Federal University of Sao Carlos > -- Ricardo Afonso Student of Magnetism and Superconductivity Group Federal University of Sao Carlos
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