ethr is the convergence criterion for iterative diagonalization. The scf loop converges when "estimated scf accuracy" is smaller than "conv_threshold"
Paolo On Sat, Aug 26, 2017 at 12:26 AM, Ranasinghe, Jayangani < [email protected]> wrote: > Dear QE developers and experts > > > I am trying to do third order force constant calculation in a > 3x3x3 supercell. I have 190 input files and I am continuing the scf runs > for each. I have set the convergence criteria 1.0E-10. However SCF run > doesn't stop after this is achieved. As copied below ethr went to 10^-11 at > 108 th step and decreased 10^-14 by 900th step. But didn't stop. My problem > is why this is happening and how to control the convergence criteria to > meet the given threshold.? > > > > I played with mixing_mode, mixing_ndim etc... but it didn't help > > > > > Thank you > > > Jayangani > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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