[Pw_forum] convergence issue

[Ranasinghe, Jayangani]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170825/3dad2d7e/attachment.html>