[Pw_forum] convergence issue

[Paolo Giannozzi]

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 <
jir520 at mail.usask.ca> 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
>
>
>
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-- 
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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