[CP2K-user] [CP2K:16544] Re: IR spectm for NaCl under PBC
Victor Volkov
volkovskr at gmail.com
Sat Feb 5 10:29:35 UTC 2022
Dear Fabian:
good morning.
Sorry to bother once more.
I used the "experience" with NaCl
to step toward Li2MnO3:
I attach cif, UnitCell xyz, input and current output.
Of course, the spinel is much more demanding: I specified NEL for every
ion.
I wish to ask your opinion in respect to your advise to test
&CELL_REF section with dimensions approx. 1.3-1.5 times larger than the
&CELL.
Specifically, I have noticed that for the larger &CELL_REF
the time for an SCF cycle increases
and the efficiency of the convergence decreases.
Currently, for &CELL_REF dimensions 1.5 times larger
I have one SCF cycle done in about 16 hours.
Currently, i am finishing the convergence for NaCL using the same criteria
MAX_DR 8.0E-07
RMS_DR 4.0E-07
MAX_FORCE 1.0E-07
RMS_FORCE 1.0E-08
The optimization (I will report to the members once done)
report 24 SCF for every structural update.
Currently the optimization accounts 111 structural updates,
Accounting this, I extrapolate 111*24*16 = 42624 hours = 4.87 years
I would need to optimize the spinel.
As you know,
I am "stubborn enough" to take such a challenge
(For example, this week,
I submitted to ACS Inorg. Chemistry a manuscript
using 2DIR data I measured, when I was a researcher in Uni. Zurich in
2002-2004.
I remember Dr. Hutter when he was much younger. :-)
However, may be you give me an advise if
&CELL_REF could be attuned to be smaller
to account better properties of DZVP and the nature of the ions in the
system?
Of course, trying to improved the performance I will explore
&OT, GAWP, DFT+U options
as well as switching to MULTIPLE 1 1 1.
The latter, however, I see cannot provide any quality for normal modes.
Best,
En Schöne
Victor
On Fri, Jan 28, 2022 at 3:42 PM fabia... at gmail.com <fabianducry 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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