[CP2K-user] [CP2K:16668] Re: IR spectm for NaCl under PBC
Victor Volkov
volkovskr at gmail.com
Sat Mar 5 16:29:21 UTC 2022
Dear Fabian:
cannot say that evening is any good.
Relatives are in leveled Starobelsk,
and in Hadich, where the front is incoming.
Science ...
Here,
are the results of calculations of the normal modes fro NaCl.at the Gamma
point.
Also, I attach the optimization files.
It seems to me that after increasing the optimization criteria
MAX_DR 8.0E-07
RMS_DR 4.0E-07
MAX_FORCE 1.0E-07
RMS_FORCE 1.0E-08
The results are curious.
May be there are some mistakes I did?
Again,
I wish to ask if CP2K has an issue
about the Fourier grid
that may generate imaginary frequencies
if the coords are not properly positioned?
If you do not have energy/time/will,
please,
forgive and disregard the inquiry.
With best regards,
Victor
On Friday, January 28, 2022 at 3:42:08 PM UTC+3 fabia... at gmail.com wrote:
> Dear Viktor,
>
> Several things:
> - If you choose RUN_TYPE GEO_OPT then you should have MOTION&GEO_OPT and
> not MOTION&CELL_OPT and vice versa.
> - Set EPS_DEFAULT to 1e-12
> - For CELL_OPT: you should have a &CELL_REF section with dimensions
> approx. 1.3-1.5 times larger (test this!) than &CELL
> - You need MULTIPLE_UNIT_CELL in &CELL_REF too
>
> Cheers,
> Fabian
>
> On Friday, 28 January 2022 at 09:30:16 UTC+1 volk... at gmail.com wrote:
>
>> 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 <fabia... 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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