[CP2K-user] [CP2K:16499] Re: IR spectm for NaCl under PBC

[Victor Volkov]

Dear Fabian:
sorry to bother once more.

Learning from your comments, I optimized the structure (please, see the
attached outut)
under
    MAX_DR    8.0E-06
    RMS_DR    4.0E-06
    MAX_FORCE 1.0E-06
    RMS_FORCE 1.0E-07

This is to run vibrational analysis using the input, as attached.

In DFT, I do instruct to prinnt moments (as you may see),
but
CP2K reports an error- to be unable to read the moments.

I wonder if such unexpected "blindness"
is present because the input contains
   &KPOINTS
   SCHEME  MONKHORST-PACK  8 8 8
   FULL_GRID  .TRUE.
   &END KPOINTS

I include this definition trying to acount the Brullion space structure.
May be this is outside of the scope.

I wish to understand a bit how CP2K vibrational analysis
accounts (or not) dfinitions of
multiple cell, k-points and periodicity.

I be thankful if you comment.
Victor


On Mon, Jan 24, 2022 at 7:02 PM Victor Volkov <volkovskr at gmail.com> wrote:

> Dear Fabian;
> excellent!
> Great learning.
> Thank you.
> With best regards,
> :-)
> Victor
>
> On Mon, Jan 24, 2022 at 4:22 PM fabia... at gmail.com <fabianducry at gmail.com>
> wrote:
>
>> Dear Victor,
>>
>> You need a much tighter convergence criterion for the optimization prior
>> to the vibrational analysis. You increased MAX_FORCE to 5e-3 (guessing
>> from the output), instead you have to decrease it to at least 1e-5, maybe
>> even lower.
>> CP2K prints the forces for the replica in the output. The forces under
>> "Minimum Structure - Energy and Forces:" should be more or less 0 and
>> considerably differ between the other images. Currently you are
>> computing the vibrational analysis from almost pure noise.
>>
>> Cheers,
>> Fabian
>> On Sunday, 23 January 2022 at 19:58:05 UTC+1 volk... at gmail.com wrote:
>>
>>> Dear colleagues:
>>> here is the normal mode analysis I could manage by now for NaCl under
>>> PBC.
>>>
>>> There is only one unit cell: previously, I reported that I could not
>>> configure CP2K to reproduce NaCl structure using multiple cells 2 2 2.
>>> There are strange distortions, which I did confirm to sustain under
>>> different CUTOFF values (1000 and 600), and regardless if dispersion is
>>> switched off or not.
>>>
>>> When a single cell under PBC, optimization leads to the “right”
>>> structure, when ESP 10^-12.
>>>
>>> However, the negative(imaginary) frequencies are many and they are very
>>> large.
>>> I may anticipate that the “miss performance” is enhanced due to the PBC.
>>>
>>> Eventhough the results are "devastating",
>>> :-)
>>> nonetheless, I find this might be very good, very helpful – I got an
>>> idea.
>>>
>>> Dear Dr. Hutter,
>>> is it possible that CP2K may have an “issue” about positioning a
>>> structure
>>> in respect to both, in respect to the FT grind and in respect to the PBC.
>>> Perhaps, there could be a relative mismatch phenomenon, which could
>>> stimulate artificial transition states with negative frequencies?
>>>
>>> May be, what I observe is that PBC on the unit cell helps to sense this
>>> better?
>>>
>>>
>>> Thank you for your time and for any comments.
>>>
>>> With best regards,
>>> Sincerely
>>> Victor
>>>
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