[CP2K-user] [CP2K:16518] [CP2K]Ask about the problem of non-convergence of CuFeO2 unit cell optimization

[Victor Volkov]

Hello Zac

May be ...
I have noticed you have both

    OPTIMIZER BFGS
    &CG
      MAX_STEEP_STEPS  0
      RESTART_LIMIT 9.0E-01
    &END CG

but according to
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT.html
OPTIMIZER
is either BFGS or CG or LBFGS

Victor




On Thu, Jan 27, 2022 at 10:00 AM Zac Smith <qingxinzhang6 at gmail.com> wrote:

> Dear all,
> I'm trying to geo optimization of a structure of CuFeO2. But the output
> file always show "SCF run NOT converged". The input file and output file
> have been attached.
>
> What can I do to avoid it? I am looking forward to comments and
> suggestions from all of you.Thanks a lot for reading.
>
>  Best regards.
>
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