[CP2K-user] [CP2K:17736] Re: IR spectm for NaCl under PBC

Matt Watkins mattwatkinsuk at gmail.com
Thu Sep 22 13:57:23 UTC 2022
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The first warning is harmless - see the FAQ
https://www.cp2k.org/faq:hfx_eps_warning
you can check if there is a big sensitivity to EPS_DEFAULT and EPS_PGF_ORB.

For the 2nd, you need to use a truncated coulomb interaction with periodic 
boudary conditions (as k-points not available atm with hybrids).
You need a section similar to:

      &HF
        &SCREENING
          EPS_SCHWARZ 5.0E-7
          SCREEN_ON_INITIAL_P .TRUE.
        &END
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS 6
          T_C_G_DATA ./t_c_g.dat
        &END
        &MEMORY
          MAX_MEMORY 1750*8
          EPS_STORAGE_SCALING 0.1
        &END
        FRACTION 0.25
      &END

the cutoff_radius must be less than half the smallest cell dimension.
Matt

On Wednesday, 21 September 2022 at 19:07:55 UTC+1 volk... at gmail.com wrote:

> Dear Dr. Hutter:
> sorry to bother once again.
> I have developed three approaches to explore trying to account the 
> long-range correlations.
>
> According to the first one, I only introduced   
> OE_CORR SAOP
> into &TDDFPT,
> and such calculation runs without complain.
>
> The second approach as you recommended - &BECKE88
> The third one employs &AUXILIARY_DENSITY_MATRIX_METHOD
>
> These trials do run but they complain
>  *** WARNING in hfx_energy_potential.F:591 :: The Kohn Sham matrix is not 
> 100% occupied. 
>  *** WARNING in hfx_types.F:1959 :: Periodic Hartree Fock calculation 
> requested without use of a truncated or shortrange potential.
>
> The system is a triclinic segment of graphene with pyrazine.
> Would you find a moment to look at the inputs to express your opinion if 
> the functional parameters are not optimal.
> I would be grateful.
> If neither energy nor will nor time - please, forgive and disregard.
>
> Sincerely,
> Victor
>
>
>
> On Wed, Sep 21, 2022 at 11:25 AM Jürg Hutter <hut... at chem.uzh.ch> wrote:
>
>> Dear Victor
>>
>> printing of cube files for ED or excitation orbitals is unfortunately not 
>> implemented.
>>
>> A simple hybrid functional, e.g. PBE0 (truncated HFX for PBC) could be a 
>> way to go.
>> For molecular systems, CAM-B3LYP is probably most popular. There is an 
>> example input,
>> but I have no experience how it performs in TDDFT calculations.
>>
>> cp2k/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp
>>
>> regards
>>
>> Juerg Hutter
>>
>> ________________________________________
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Victor Volkov <volk... at gmail.com>
>> Sent: Tuesday, September 20, 2022 3:46 PM
>> To: cp... at googlegroups.com
>> Subject: Re: [CP2K:17718] Re: IR spectm for NaCl under PBC
>>
>> Dear Dr. Hutter:
>> good afternoon.
>> Sorry to bother with couple questions.
>>
>> First, I wish to ask you if CP2K, when performing TD-DFT,
>> can print cubes (for ED and orbitals) using
>> "difference density matrix representation"?
>> Reviewers (possibly from the Q-chem community) inquire this since they 
>> consider the representation
>> to be more helpful in discussion of charge-transfer events at surfaces.
>>
>> Second, the reviewers point that the GGA-PBE from CP2K is not any 
>> adequate in respect to computing charge transfers,
>> but long-range hybrid corrected functionals would have to be considered.
>> Would you recommend a sound alternative by CP2K to compare with the 
>> results by GGA-PBE?
>>
>> Thank you.
>> With best regards,
>> Sincerely,
>> Victor
>>
>>
>>
>> On Mon, May 16, 2022 at 1:56 PM Jürg Hutter <hut... at chem.uzh.ch<mailto:
>> hut... at chem.uzh.ch>> wrote:
>> Hi
>>
>> just a few thoughts on geometry optimizations and frequency calculations 
>> using CP2K.
>> It might help for the present discussion.
>>
>> In an ideal setting one expects that the energy of a molecule is constant 
>> for translations and rotations.
>> For periodic systems, the energy should be constant for translations.
>> In CP2K the XC energy is calculated using equidistant grids (the same for 
>> all PW codes) and this
>> breaks translational invariants and rotational invariants for molecules.
>> If you calculate the energy for a system while translating it rigidly you 
>> will observe a small periodic change
>> of the energy with a frequency given by the grid spacing. This phenomenon 
>> is usually called 'ripples'.
>> The size of the ripples depends on many parameters (cutoff, 
>> pseudopotential, smearing, etc).
>> The GPW method in CP2K shows rather large ripples, which cause problems 
>> in tight geometry optimizations
>> and frequency calculations. However, forces are consistent with the 
>> ripples, so there is no problem
>> in MD.
>> For geometry optimizations the optimizer gets "confused" by the ripples 
>> and starts to jump back and forth
>> and might have problems to converge.
>> In frequency calculations, you will observe non-zero translational and 
>> rotational modes. These modes
>> can have positive or negative frequencies. In CP2K these modes are 
>> projected out from the Hessian
>> assuming they don't couple to the internal molecular modes.
>> If you want to reduce the ripples in CP2K you can explore some options:
>> - use GAPW, it will reduce the size considerably
>> - use smearing of density and gradients (this might have side effects, 
>> use with care!)
>> - some functionals are worse than others (BLYP!)
>>
>> best regards
>>
>> Juerg Hutter
>>
>> ________________________________________
>> From: 'Václav Havel' via cp2k <cp... at googlegroups.com<mailto:
>> cp... at googlegroups.com>>
>> Sent: Saturday, May 14, 2022 3:51 AM
>> To: cp2k
>> Subject: Re: [CP2K:16978] Re: IR spectm for NaCl under PBC
>>
>> 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<mailto: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
>> <mailto: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<mailto:
>> 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<mailto:
>> fabia... at gmail.com> <fabia... at gmail.com<mailto: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<mailto:
>> 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<mailto:
>> fabia... at gmail.com> <fabia... at gmail.com<mailto: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<mailto:
>> 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<mailto:
>> fabia... at gmail.com> <fabia... at gmail.com<mailto: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<mailto:
>> 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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