[CP2K-user] [CP2K:16519] Re: IR spectm for NaCl under PBC

[Victor Volkov]

Dear Fabian:
good morning.

According to your notice
I redefined MAX_FORCE to be under
&MOTION
   &CELL_OPT
However, the cp2k failed convergence - energy was just oscillating.

After studying your replies to other members,
I did two changes in the input.

1.
While keeping the definitions in
&MOTION
   &CELL_OPT
....
in GLOBAL
I changed to
 RUN_TYPE GEO_OPT

The logic of the guess is that apparently &CELL_OPT can not lead.
Then, may be,
GEO should lead, while CELL should be set to follow.

It is not clear, if under such setting STRESS TENSOR would have any meaning.
Perhaps it has not role no more and becomes redundant.

2.
Also, I introduced
CELL_REF

I attach the input.
This is the job I am testing.

Would you have a minute to comment, criticize - I be thankful.

In any way,
thank you for your time,
and nice weekend
:-)
Best!
Victor



On Thu, Jan 27, 2022 at 2:30 PM fabia... at gmail.com <fabianducry at gmail.com>
wrote:

> cp2k works just fine and does everything you tell it to do. The issue is
> that you specified MAX_FORCE 1.0E-07  etc. for &GEO_OPT instead of
> &CELL_OPT...
>
> On Thursday, 27 January 2022 at 11:39:21 UTC+1 volk... at gmail.com wrote:
>
>> Dear Fabian:
>> Dear Dr. Hutter:
>>
>> is it possible that CP2K is present not to follow the input instructons?
>>
>> *According to my instructions (pleas, see attached)*
>> *in the MOTION section there are instructions*
>>     MAX_DR    8.0E-07
>>     RMS_DR    4.0E-07
>>     MAX_FORCE 1.0E-07
>>     RMS_FORCE 1.0E-08
>>
>>
>> *but *
>> *as Fabian has noticed:*
>>
>> The output you attached shows for step 28:
>>   Max. gradient              =         0.0002958006
>>   Conv. limit for gradients  =         0.0004500000
>>   Conv. in gradients         =                  YES
>>
>> So that output is for MAX_FORCE 4.5E-4 and not 1.0E-7. You should also
>> decrease EPS_SCF (to 1e-7 or 1e-8) and probably EPS_DEFAULT.
>>
>>
>> *Is it possible that there is a bug *
>> *that prevents a certain level of precision?*
>>
>> Thank you.
>> With best regards.
>>
>> Victor
>>
>>
>>
>>
>> On Thu, Jan 27, 2022 at 12:00 PM fabia... at gmail.com <fabia... at gmail.com>
>> wrote:
>>
>>> Dear Viktor,
>>>
>>> The output you attached shows for step 28:
>>>   Max. gradient              =         0.0002958006
>>>   Conv. limit for gradients  =         0.0004500000
>>>   Conv. in gradients         =                  YES
>>>
>>> So that output is for MAX_FORCE 4.5E-4 and not 1.0E-7. You should also
>>> decrease EPS_SCF (to 1e-7 or 1e-8) and probably EPS_DEFAULT.
>>>
>>> Fabian
>>>
>>> On Wednesday, 26 January 2022 at 21:12:03 UTC+1 volk... at gmail.com wrote:
>>>
>>>> Dear Fabian:
>>>> please forgive me
>>>>
>>>> *If I set*
>>>>     OPTIMIZER BFGS
>>>>
>>>>     MAX_DR    8.0E-06
>>>>     RMS_DR    4.0E-06
>>>>     MAX_FORCE 1.0E-06
>>>>     RMS_FORCE 1.0E-07
>>>> *then the forces are*
>>>> ATOMIC FORCES in [a.u.]
>>>>  # Atom   Kind   Element          X              Y              Z
>>>>       1      1      Na          0.00000796     0.00000796     0.00000796
>>>>       2      1      Na          0.00000796     0.00001127     0.00001127
>>>>       3      1      Na          0.00001127     0.00000796     0.00001127
>>>>       4      1      Na          0.00001127     0.00001127     0.00000796
>>>>       5      2      Cl          0.00000052     0.00000052     0.00000052
>>>>       6      2      Cl          0.00000052     0.00000052     0.00000052
>>>>       7      2      Cl          0.00000052     0.00000052     0.00000052
>>>>       8      2      Cl          0.00000052     0.00000052     0.00000052
>>>>  SUM OF ATOMIC FORCES           0.00004056     0.00004056
>>>> 0.00004056     0.00007026
>>>>
>>>> *and the soectrum is terrible (please, see the attached xxx_F.out)*
>>>>
>>>> *Then I try to instruct more strict convregence by*
>>>>     OPTIMIZER BFGS
>>>>     MAX_DR    8.0E-07
>>>>     RMS_DR    4.0E-07
>>>>     MAX_FORCE 1.0E-07
>>>>     RMS_FORCE 1.0E-08
>>>>
>>>> *but the forces deteriorate*
>>>> ATOMIC FORCES in [a.u.]
>>>>  # Atom   Kind   Element          X              Y              Z
>>>>       1      1      Na          0.00009945     0.00009945     0.00009945
>>>>       2      1      Na          0.00025879    -0.00001513    -0.00001513
>>>>       3      1      Na         -0.00001519     0.00025872    -0.00001518
>>>>       4      1      Na         -0.00001513    -0.00001513     0.00025879
>>>>       5      2      Cl          0.00031492     0.00004422     0.00004422
>>>>       6      2      Cl          0.00024177     0.00024177     0.00024177
>>>>       7      2      Cl          0.00004422     0.00004422     0.00031492
>>>>       8      2      Cl          0.00004422     0.00031492     0.00004422
>>>>  SUM OF ATOMIC FORCES           0.00097305     0.00097303
>>>> 0.00097305     0.00168536
>>>>
>>>> *I attach the optimization inp and out pair.*
>>>> *I donot see what is wrong?*
>>>>
>>>> *May be GPW and BFGS are not for such optimizations?   *
>>>> *Thank you.*
>>>> *Victor*
>>>>
>>>>
>>>>
>>>> On Mon, Jan 24, 2022 at 4:22 PM fabia... at gmail.com <fabia... 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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