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

[Zac Smith]

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.

[Thomas Kühne]

Dear Zac Smith, 

this is to say that your SCF does not converge. The usual measures to sustain better convergence 

have been previously described in this forum, so may locate them by browsing/searching the forum. 

Surely, ALPHA 0.4 is definitely way too large, so start by setting it to 0.1 or even lower … 

Best, 

Thomas Kühne

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<CuFeO2.inp><CuFeO2.out>

==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726

[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

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