[Pw_forum] convergence issue

Ranasinghe, Jayangani jir520 at mail.usask.ca
Sat Aug 26 00:26:32 CEST 2017

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


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