[CP2K-user] Very slow convergence of LiCl-KCl-UCl3 molten mixture

Fabian Ducry fabia... at gmail.com
Sat Mar 14 14:14:05 UTC 2020


Dear Abdullah,

You should change the preconditioner to FULL_SINGLE_INVERSE and add an 
OUTER_SCF section. I'd suggest the following:

      SCF_GUESS  ATOMIC
      MAX_SCF  30
      EPS_SCF  1.0E-5
      &OT
        MINIMIZER  DIIS
        PRECONDITIONER  FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        MAX_SCF 10
        EPS_SCF 1.0E-5
      &END OUTER_SCF

With this the first minimization takes 150 steps, the second one 9.

Best,
Fabian

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