[CP2K-user] [CP2K:16514] Re: IR spectm for NaCl under PBC

[fabia...@gmail.com]

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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>>>>
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>>
>

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