[CP2K-user] [CP2K:16514] Re: IR spectm for NaCl under PBC
Victor Volkov
volkovskr at gmail.com
Thu Jan 27 12:29:07 UTC 2022
Thank you, dear Fabian.
I will study.
With best regards,
sincerely
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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