[CP2K-user] [CP2K:16978] Re: IR spectm for NaCl under PBC

'Václav Havel' via cp2k cp2k at googlegroups.com
Sat May 14 01:51:48 UTC 2022
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Dear Viktor,
I have the same question about imaginary frequencies.
Have you tackled the problem of imaginary frequency ?  It seems that just  
increasing the optimization criteria  cannot  eliminate  all   imaginary 
frequencies .

With best regards
Vaclav

在2022年3月6日星期日 UTC+8 00:29:21<volk... at gmail.com> 写道：

> 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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