[CP2K-user] [CP2K:15365] Problem converging SCF for a system containing Fe2+

Pierre-André Cazade pierre.a... at gmail.com
Fri May 14 12:55:30 UTC 2021

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Hi Salome,

Sorry, basd copy/paste. Here is a much better email.

I agree with Matt. Try OT:

     &SCF
       MAX_SCF  20
       SCF_GUESS  ATOMIC
       &OT  T
         MINIMIZER  CG
         PRECONDITIONER  FULL_ALL
       &END OT
       &OUTER_SCF  T
         MAX_SCF  100
       &END OUTER_SCF
     &END SCF

and if you still prefer to use the default solver, use Broyden Mixing
instead of P-mixing.

    &SCF
      SCF_GUESS  ATOMIC
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        BETA 0.5
        NBROYDEN 8
        NMIXING 2
      &END MIXING
    &END SCF

It should be CHARGE 2 and MULTIPLICITY 0.

Try increasing the CUTOFF to 500 or 600.

Regards,
Pierre

On Fri, May 14, 2021 at 1:54 PM Pierre-André Cazade <
pierre.a... at gmail.com> wrote:

> Hi Salome,
>
> I agree with Matt. Try OT:
>
>
> and if you still prefer to use the default solver, use Broyden Mixing
> instead of P-mixing.
>
>     &SCF
>       SCF_GUESS  ATOMIC
>       &MIXING
>         METHOD BROYDEN_MIXING
>         ALPHA 0.4
>         BETA 0.5
>         NBROYDEN 8
>         NMIXING 2
>       &END MIXING
>     &END SCF
>
> It should be CHARGE 2 and MULTIPLICITY 0.
>
>      &SCF
>        MAX_SCF  20
>        SCF_GUESS  ATOMIC
>        &OT  T
>          MINIMIZER  CG
>          PRECONDITIONER  FULL_ALL
>        &END OT
>        &OUTER_SCF  T
>          MAX_SCF  100
>        &END OUTER_SCF
>      &END SCF
>
> Try increasing the CUTOFF to 500 or 600.
>
> Regards,
> Pierre
>
> On Fri, May 14, 2021 at 1:29 PM Matt W <mattwa... at gmail.com> wrote:
>
>> Reduce the ALPHA value in &SCF / &MIXING
>>
>>
>> https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html
>>
>> the default is much to large and causes the oscillations.
>>
>> OT is often a faster / more reliable solver for non-metals.
>>
>> Matt
>>
>> On Friday, May 14, 2021 at 12:37:44 PM UTC+1 salo... at gmail.com
>> wrote:
>>
>>> Hi Pierre,
>>>
>>> Thank you so much for your answer,
>>>
>>> I have added all your suggestions:
>>> - I am using DZVP-MOLOPT-SR-GTH for all atoms.
>>> - I have added CHARGE 0 and MULTIPLICITY 2 ( I am not completely sure
>>> about this but I have 55 atoms.).
>>> - I have expanded the Cutoff as follows:
>>>
>>>  &MGRID
>>>
>>>       CUTOFF 400
>>>
>>>       REL_CUTOFF 60
>>>
>>>       NGRIDS 5
>>>
>>>     &END MGRID
>>> I still have the same problem. I am worried because the Convergence of
>>> the SCF optimisation up instead of decreasing.
>>>
>>>  Step     Update method      Time    Convergence         Total energy
>>> Change
>>>
>>>
>>> ------------------------------------------------------------------------------
>>>
>>>      1 P_Mix/Diag. 0.40E+00   25.1     1.97116897      -352.7972578538
>>> -3.53E+02
>>>
>>>      2 P_Mix/Diag. 0.40E+00   22.1     1.15920278      -353.8713026582
>>> -1.07E+00
>>>
>>>      3 P_Mix/Diag. 0.40E+00   22.5     0.70468277      -354.5020638040
>>> -6.31E-01
>>>
>>>      4 P_Mix/Diag. 0.40E+00   22.5     1.81519648      -354.7042785765
>>> -2.02E-01
>>>
>>>      5 P_Mix/Diag. 0.40E+00   22.6     1.40667909      -353.4830224789
>>> 1.22E+00
>>>
>>>      6 P_Mix/Diag. 0.40E+00   22.6     1.61367789      -352.6169777702
>>> 8.66E-01
>>>
>>>      7 P_Mix/Diag. 0.40E+00   22.8     9.77791081      -349.7222190083
>>> 2.89E+00
>>>
>>>      8 P_Mix/Diag. 0.40E+00   22.7     3.04606642      -338.8207963019
>>> 1.09E+01
>>>
>>>      9 P_Mix/Diag. 0.40E+00   22.9    10.99358257      -288.8580020934
>>> 5.00E+01
>>>
>>>     10 P_Mix/Diag. 0.40E+00   22.9     5.98455238      -271.1871548265
>>> 1.77E+01
>>>
>>> ...
>>> And after this remains between 4 and 5 for a long time.
>>>
>>>
>>> Thanks,
>>>
>>> Salome
>>>
>>> On Friday, 14 May 2021 at 13:03:25 UTC+2 pier... at gmail.com wrote:
>>>
>>>> Hi Salome,
>>>>
>>>>
>>>>
>>>> Two things come to my mind, first you should specify the charge and
>>>> multiplicity of your system. Then, the cutoff and rel_cutoff might be too
>>>> small.
>>>>
>>>>
>>>>
>>>> Actually, there’s a third: why mixing MOLOPT and MOLOPT-SR? Just go
>>>> with the latter, they usually work fine.
>>>>
>>>>
>>>>
>>>> Regards,
>>>>
>>>> Pierre
>>>>
>>>>
>>>>
>>>> *From: *c... at googlegroups.com <c... at googlegroups.com> on behalf of
>>>> salo... at gmail.com <salo... at gmail.com>
>>>> *Date: *Friday, 14 May 2021 at 11:53
>>>> *To: *cp2k <c... at googlegroups.com>
>>>> *Subject: *[CP2K:15362] Problem converging SCF for a system containing
>>>> Fe2+
>>>>
>>>> Dear all,
>>>>
>>>>
>>>>
>>>> I am quite new to CP2K and working with transition metals.
>>>>
>>>>
>>>>
>>>> I am trying to reproduce some results of an O2 molecule dissociating
>>>> from an heme group (Fe2+). I am struggling to converge the SCF wavefunction
>>>> even in a singlepoint calculation and I am not sure what I am doing wrong
>>>> here.
>>>>
>>>>
>>>>
>>>> As an initial guess, I am using PBE with the following combination of
>>>> basis sets and pseudopotentials:
>>>>
>>>> - Fe: BASIS_SET DZVP-MOLOPT-SR-GTH & GTH-PBE-q16.
>>>>
>>>> - All the other atoms: DZVP-MOLOPT-GTH with GTH-PBE-q* .
>>>>
>>>>
>>>>
>>>> I have attached the input file and the initial geometry.
>>>>
>>>>
>>>>
>>>> Can you help me out?
>>>>
>>>>
>>>>
>>>> Thank you very much in advance,
>>>>
>>>>
>>>>
>>>> Salome
>>>>
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>>>> .
>>>>
>>> --
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>> .
>>
>
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