[Pw_forum] Convergence of forces

Sergei Lisenkov proffess at yandex.ru
Sun Apr 25 16:00:17 CEST 2004

Dear PWscf authors and users,

I performed the relaxation of the structure using PWscf. I looked into output file for forces convergence:

     Total force =     0.002421     Total SCF correction =     0.001485

     bfgs converged in  10 scf cycles and   8 bfgs steps

By default,  convergence threshold on forces is 1.d-3 (a.u). But the value of the total force is bigger than this threshold. May be, there is another criterion for the total relaxation than forces?

Thank you very much,
 Best wishes,

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