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

salo...@gmail.com salome.l... at gmail.com
Fri May 14 15:04:55 UTC 2021
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Dear Matt and Pierre

I have changed to OT and it works! :) 

Thanks a lot, 

Best wishes, 

Salome

On Friday, 14 May 2021 at 14:55:45 UTC+2 pier... at gmail.com wrote:

> 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 <
> pier... 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 <mat... 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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>>>>> <https://groups.google.com/d/msgid/cp2k/f894e8c6-c46a-417b-83a6-6343cf0aff64n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>> .
>>>>>
>>>> -- 
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>>> .
>>>
>>
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