[CP2K:3193] Re: problem converging molecule in doublet state

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Apr 11 08:12:34 UTC 2011


if you have problems converging OT you should use safe options.
        EPS_SCF ...
      &OT ON
        Minimizer CG
      &END OT

Outer SCF helps to get a good preconditioner. Keep the number of SCF
cycle in the inner loop small (10-20 max).



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
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-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: garold 
Sent by: cp... at googlegroups.com
Date: 04/09/2011 01:33AM
Subject: [CP2K:3193] Re: problem converging molecule in doublet state

Hi Sun,

Thank you for the suggestions.  I had tried with larger MAX_SCF but I
see I was not going far enough.  Now, after changing also some other
settings (based on sample inputs in ~/cp2k/tests/benchmarks*), I am
getting efficient convergence for B3LYP/6-31+G*.  Energies agree well
with molpro.  BLYP I cannot get to converge at all with this basis set
(but fortunately I don't need this).

As for use of smoothing, I believe this is not recommended when using
GAPW.  (If I do use smoothing, convergence is reached in fewer
iterations but with errors of few tenths of hartree in the energies.)

I  am still curious about why I cannot use OT for my system....


On Apr 7, 8:37 pm, "Ross, Sun" <sunshou... at yahoo.com.cn> wrote:
> Hi Garold,
> Firstly, MAX_SCF 20 in your input file. I think 20 steps can not
> guarantee any system to converge at such small value.
> Secondly,  you can add XC_SMOOTH in the XC domain, which may lead to
> the convergence faster.
>       &XC_GRID
>          XC_SMOOTH_RHO NN10
>       &END XC_GRID

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