[CP2K-user] [CP2K:14520] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals
Fangyong Yan
fyya... at gmail.com
Fri Jan 15 11:40:27 UTC 2021
Hi, Xiangyang,
I tested your functional, and got the similar result as yours.
However, I have tested both blyp and pbe, both are in good agreement with
Gaussian. So the discrepancy may only happen for hybrid functionals, and I
dont know the reason.
Regards,
Fangyong
On Thu, Jan 14, 2021 at 7:20 PM Fangyong Yan <fyya... at gmail.com> wrote:
> Hi, XIangyan,
>
> I changed the functional type for atoms, from GTH-PBE-q4 => GTH-BLYP-q4,
> since I am using BLYP. (Sorry, I just copied your basis set and functionals
> and did not realize the difference.)
>
> Here is the result, and is in good agreement with Gaussian 09.
>
> State Excitation Transition dipole (a.u.)
> Oscillator
>
> number energy (eV) x y z strength
> (a.u.)
>
>
> ------------------------------------------------------------------------
>
> TDDFPT| 1 2.08325 -2.4674E+00 8.6733E-03 -6.5509E-03
> 3.10723E-01
>
> TDDFPT| 2 2.16407 1.4338E-02 2.9818E+00 1.0596E-02
> 4.71397E-01
>
> TDDFPT| 3 2.52106 1.3816E-01 1.4082E-03 -1.0486E-04
> 1.17904E-03
>
> TDDFPT| 4 2.55291 -8.4802E-01 4.4219E-03 -1.5266E-04
> 4.49799E-02
>
> TDDFPT| 5 2.58935 1.4471E-04 -4.8114E-02 4.4750E-02
> 2.73894E-04
>
>
> I will test your functional, since it is hybrid, it will take some time.
>
>
> Regards,
>
>
> Fangyong
>
> On Thu, Jan 14, 2021 at 6:47 PM Fangyong Yan <fyya... at gmail.com> wrote:
>
>> Hi, XIangyan,
>>
>> I used you structure, and tested both Gaussian and cp2k, and they have
>> good agreement.
>>
>> So Gaussian and cp2k can both give reasonable results for the excitation
>> energies of your molecule.
>>
>> Gaussian 09, blyp/6-31G*,
>>
>> Excited State 1: Singlet-A 1.9414 eV 638.63 nm f=0.2542
>> <S**2>=0.000
>>
>> Excited State 2: Singlet-A 1.9724 eV 628.58 nm f=0.3319
>> <S**2>=0.000
>>
>> Excited State 3: Singlet-A 2.5113 eV 493.71 nm f=0.0038
>> <S**2>=0.000
>>
>> Excited State 4: Singlet-A 2.5205 eV 491.90 nm f=0.0341
>> <S**2>=0.000
>>
>> Excited State 5: Singlet-A 2.5764 eV 481.23 nm f=0.0001
>> <S**2>=0.000
>>
>> cp2k, blyp/TZVP, with GTH pseudopotential,
>>
>> I get
>>
>> State Excitation Transition dipole (a.u.)
>> Oscillator
>>
>> number energy (eV) x y z strength
>> (a.u.)
>>
>>
>> ------------------------------------------------------------------------
>>
>> TDDFPT| 1 2.08760 2.4868E+00 -8.6129E-03 6.4653E-03
>> 3.16297E-01
>>
>> TDDFPT| 2 2.16739 -1.4224E-02 -2.9924E+00 -1.0393E-02
>> 4.75501E-01
>>
>> TDDFPT| 3 2.52956 -1.3916E-01 -1.4062E-03 1.0520E-04
>> 1.20031E-03
>>
>> TDDFPT| 4 2.56128 8.4944E-01 -4.4270E-03 1.5135E-04
>> 4.52790E-02
>>
>> TDDFPT| 5 2.59590 -1.3595E-04 4.4904E-02 -4.4546E-02
>> 2.54439E-04
>>
>> TDDFPT| 6 2.60688 -3.1839E-03 4.1336E-02 2.5674E-02
>> 1.51876E-04
>>
>> TDDFPT| 7 2.76485 -3.0533E-03 -2.4437E-01 1.0913E-03
>> 4.04581E-03
>>
>> TDDFPT| 8 2.80552 -2.7107E-01 -4.8867E-03 -9.2586E-04
>> 5.05222E-03
>>
>> TDDFPT| 9 2.88205 -1.2938E-02 -1.3849E-04 1.2856E-03
>> 1.19366E-05
>>
>> TDDFPT| 10 2.92954 2.8231E-05 6.4011E-03 -8.3886E-02
>> 5.07991E-04
>>
>> ****************** Below is the input.
>>
>> &SUBSYS
>>
>> &CELL
>>
>> ABC 30. 30. 6.
>>
>> PERIODIC none
>>
>> &END CELL
>>
>> &COORD
>>
>> &KIND C
>>
>> BASIS_SET TZVP-GTH
>>
>> POTENTIAL GTH-PBE-q4
>>
>> &END KIND
>>
>> &KIND N
>>
>> BASIS_SET TZVP-GTH
>>
>> POTENTIAL GTH-PBE-q5
>>
>> &END KIND
>>
>> &KIND H
>>
>> BASIS_SET TZVP-GTH
>>
>> POTENTIAL GTH-PBE-q1
>>
>> &END KIND
>>
>> &QS
>>
>> METHOD GPW
>>
>> MAP_CONSISTENT T
>>
>> EPS_DEFAULT 1.0E-9
>>
>> &END QS
>>
>> &XC
>>
>> &XC_FUNCTIONAL BLYP
>>
>> &END XC_FUNCTIONAL
>>
>>
>> &XC_GRID
>>
>> XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd
>> derivatives of the XC functional
>>
>> &END XC_GRID
>>
>> &END XC
>>
>> &SCF
>>
>> MAX_SCF 250
>>
>> EPS_SCF 1e-8
>>
>> SCF_GUESS atomic
>>
>> &END SCF
>>
>> &MGRID
>>
>> CUTOFF 600
>>
>> NGRIDS 4
>>
>> REL_CUTOFF 60
>>
>> &END MGRID
>>
>>
>> &POISSON
>>
>> PERIODIC none
>>
>> POISSON_SOLVER MT
>>
>> &END POISSON
>>
>> &PROPERTIES
>>
>> &TDDFPT
>>
>> NSTATES 10 # number of excited states
>>
>> MAX_ITER 100 # maximum number of Davidson
>> iterations
>>
>> CONVERGENCE [eV] 1.0e-3 # convergence on maximum energy change
>> between iterations
>>
>>
>> &MGRID
>>
>> CUTOFF 300 # separate cutoff for TDDFPT calc
>>
>> &END
>>
>> &END TDDFPT
>>
>> &END PROPERTIES
>>
>>
>> Regares,
>>
>>
>> Fangyong
>>
>> On Tue, Jan 12, 2021 at 6:50 PM Lucas Lodeiro <eluni... at gmail.com>
>> wrote:
>>
>>> Hi Liu,
>>>
>>> As you mention it is a little weird if other molecules work fine with
>>> the same input. I guess the next test is to tighten the convergence
>>> criteria in CP2K if it is possible.
>>> Another thing, remember that for non periodic calculations, you have to
>>> set periodic none in the poisson and cell section.
>>>
>>> * &CELL*
>>> * ABC 30.0 30.0 30.0*
>>> * PERIODIC NONE*
>>> * &END CELL*
>>>
>>> I see the transition energies change a little bit, it is at least
>>> comfortable, showing that one or more changes you did affect the result.
>>> Maybe as the last chance there will be useful to know which change was the
>>> one that caused the variation a the energies.
>>>
>>> Sorry, it does not seem a simple problem.
>>> Regards
>>>
>>>
>>> El mar, 12 ene 2021 a las 1:49, liu xiangyang (<lxyl... at gmail.com>)
>>> escribió:
>>>
>>>> Hi Vladimir & Lucas，
>>>>
>>>> Thanks a lot for your kindly responses. Actually, I have also tested
>>>> small molecule such as H2CO using present settings and the results obtained
>>>> by CP2K and G09 are quanlitatively in good agreement with each other and
>>>> THAT IS THE FACT THAT PUZZLES ME MOST.
>>>>
>>>> According to your suggestions, I have made several changes to my input
>>>> file, including removal of the periodic conditions, removal of the ADMM
>>>> approximations to avoid possible mistakes, and lower the convergence in
>>>> G09 since the computational efforts of CP2K is much larger. The basis sets
>>>> are not changed since the TDDFPT in CP2K is implemented only in GPW method,
>>>> which is unable to do calculations with all electron basis sets such as
>>>> Pople basis sets. However, I believe the difference of basis set (DZVP-GTH
>>>> vs. 6-31G*) should not be so large. Unfortunately, the results of CP2K7.1
>>>> is still about 1 eV lower than that obtained in G09 (1.19 and 1.25 eV in
>>>> CP2K vs. 2.18 and 2.26 eV in G09).
>>>>
>>>> PS. I have also run GAPW calculations in CP2K using the WB97XD/6-31G**
>>>> and the resulted ground state energy are nearly the same as that obtained
>>>> in G09 (differenceless than 0.002 hartree).
>>>>
>>>> The modified DFT parts of CP2K input file is attatched also:
>>>>
>>>> &DFT
>>>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>>>> POTENTIAL_FILE_NAME POTENTIAL
>>>>
>>>> CHARGE 0
>>>> &MGRID
>>>> CUTOFF 400
>>>> &END MGRID
>>>> &QS
>>>> METHOD gpw
>>>> EPS_PGF_ORB 1e-12
>>>> &END QS
>>>> &SCF
>>>> MAX_SCF 100
>>>> EPS_SCF 1e-5
>>>> SCF_GUESS atomic
>>>>
>>>> &DIAGONALIZATION
>>>> ALGORITHM STANDARD
>>>> &END DIAGONALIZATION
>>>>
>>>> &MIXING T
>>>> ALPHA 0.5
>>>> METHOD PULAY_MIXING
>>>> NPULAY 5
>>>> &END MIXING
>>>> &END SCF
>>>> &POISSON
>>>> PERIODIC NONE
>>>> PSOLVER MT
>>>> &END POISSON
>>>>
>>>> &XC
>>>> &XC_FUNCTIONAL
>>>> &LIBXC
>>>> FUNCTIONAL HYB_GGA_XC_WB97X_D
>>>> &END
>>>> &END XC_FUNCTIONAL
>>>> &HF
>>>> &SCREENING
>>>> EPS_SCHWARZ 1.0E-6
>>>> &END
>>>> &MEMORY
>>>> MAX_MEMORY 100
>>>> &END
>>>> &INTERACTION_POTENTIAL
>>>> POTENTIAL_TYPE MIX_CL
>>>> OMEGA 0.2
>>>> SCALE_LONGRANGE 0.777964
>>>> SCALE_COULOMB 0.222036
>>>> &END
>>>> &END
>>>> &END XC
>>>>
>>>> &END DFT
>>>>
>>>> Best wishes,
>>>> Xiang-Yang Liu
>>>>
>>>> On Tuesday, January 12, 2021 at 7:07:34 AM UTC+8 ry... at gmail.com
>>>> wrote:
>>>>
>>>>> Sorry, I really read the differences incorrectly. Thank you, Lukas,
>>>>> for correcting me.
>>>>>
>>>>> понедельник, 11 января 2021 г. в 21:02:30 UTC+1, Lucas Lodeiro:
>>>>>
>>>>>> Hi Liu,
>>>>>> I did not run TDDFT calculations, but I did some tests between CP2K
>>>>>> and other programs like G09. As Vladimir says, your basis sets are not the
>>>>>> same, and some difference could appear due to this reason. But in your case
>>>>>> the differences are big, 1.6 eV approx. I found that some default settings
>>>>>> of convergences criterium are differents, for example the *EPS_SCF* which
>>>>>> is 1E-8 in G09, you could tight your convergence criterion,
>>>>>> *EPS_SCF, **EPS_DEFAULT, **EPS_SCHWARZ* to -8, -12 and -8 to get
>>>>>> results with similar convergences in both programs. Also, you are using a
>>>>>> PBC calculation in a big cell, but maybe it is no sufficient to mimic the
>>>>>> isolated molecule as in G09... and yout cutoff radius for HF is a little
>>>>>> bit short, if you run a non-periodic calculation, you can use just the long
>>>>>> range potential without the truncation.
>>>>>> Finally, just to speed up, you can use OT instead of diagonalization
>>>>>> method, with it you can use *ADMM_PURIFICATION_METHOD *MO_DIAG.
>>>>>>
>>>>>> In order to have the same basis sets, as vladimir says, you could
>>>>>> explore to use the same basis sets in both programs, you can get basis
>>>>>> sets to both programs from: https://www.basissetexchange.org/
>>>>>> And the Auxiliary basis set is the minimum one, you could explore FIT
>>>>>> and pFIT basis set to check if the result is sensitive.
>>>>>>
>>>>>> Regards
>>>>>> Lucas Lodeiro
>>>>>>
>>>>>> El lun, 11 ene 2021 a las 13:01, Vladimir Rybkin (<ry... at gmail.com>)
>>>>>> escribió:
>>>>>>
>>>>>>> Dear Xiang-Yang Liu,
>>>>>>>
>>>>>>> most importantly: you are using different basis sets in Gaussian and
>>>>>>> CP2K (CP2K also use pseudopotentials). With this difference in mind you
>>>>>>> differences are within reasonable. Generally, difference below 0.1 eV for
>>>>>>> TDDFT implementations is not "great".
>>>>>>>
>>>>>>> Yours,
>>>>>>>
>>>>>>> Vladimir
>>>>>>>
>>>>>>> понедельник, 11 января 2021 г. в 14:49:47 UTC+1, lx... at gmail.com:
>>>>>>>
>>>>>>>> Dear All,
>>>>>>>>
>>>>>>>> I have tried to use the TDDFPT method implemented in CP2K7.1 to do
>>>>>>>> excited state calculations with the range-separated functionals such as
>>>>>>>> wB97XD.
>>>>>>>> However, after several tests with a small molecule, namely H2Pc, I
>>>>>>>> found that the first two excitation energies are greatly underestimated in
>>>>>>>> comparison with the LR-TDDFT results obtained in GAUSSIAN09 (ca. 0.51 and
>>>>>>>> 0.60 eV (CP2K7.1) vs. 2.18 and 2.26 eV (GAUSSIAN09)).
>>>>>>>> I wonder whether there are some mistakes with my input file or
>>>>>>>> there are some problem of TDDFPT for such calculations?
>>>>>>>>
>>>>>>>> The input file used in my calculations is written as follows:
>>>>>>>>
>>>>>>>> *&GLOBAL*
>>>>>>>> * PROJECT tddfpt*
>>>>>>>> * RUN_TYPE energy*
>>>>>>>> * PRINT_LEVEL medium*
>>>>>>>> *&END GLOBAL*
>>>>>>>>
>>>>>>>> *&FORCE_EVAL*
>>>>>>>> * METHOD Quickstep*
>>>>>>>>
>>>>>>>> * &PROPERTIES*
>>>>>>>> * &TDDFPT*
>>>>>>>> * NSTATES 5 # number of excited states*
>>>>>>>> * &END TDDFPT*
>>>>>>>> * &END PROPERTIES*
>>>>>>>>
>>>>>>>> *&DFT*
>>>>>>>> * BASIS_SET_FILE_NAME GTH_BASIS_SETS*
>>>>>>>> * POTENTIAL_FILE_NAME POTENTIAL*
>>>>>>>> * BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT*
>>>>>>>> * BASIS_SET_FILE_NAME BASIS_ADMM*
>>>>>>>>
>>>>>>>> * &AUXILIARY_DENSITY_MATRIX_METHOD*
>>>>>>>> * METHOD BASIS_PROJECTION*
>>>>>>>> * ADMM_PURIFICATION_METHOD NONE *
>>>>>>>> * EXCH_CORRECTION_FUNC BECKE88X*
>>>>>>>> * &END AUXILIARY_DENSITY_MATRIX_METHOD*
>>>>>>>>
>>>>>>>> * CHARGE 0 *
>>>>>>>> * &MGRID*
>>>>>>>> * CUTOFF 400*
>>>>>>>> * &END MGRID*
>>>>>>>> * &QS*
>>>>>>>> * METHOD gpw*
>>>>>>>> * EPS_PGF_ORB 1e-12*
>>>>>>>> * &END QS*
>>>>>>>> * &SCF*
>>>>>>>> * MAX_SCF 100*
>>>>>>>> * EPS_SCF 1e-5*
>>>>>>>> * SCF_GUESS atomic*
>>>>>>>>
>>>>>>>> * &DIAGONALIZATION*
>>>>>>>> * ALGORITHM STANDARD*
>>>>>>>> * &END DIAGONALIZATION*
>>>>>>>>
>>>>>>>> * &MIXING T*
>>>>>>>> * ALPHA 0.5*
>>>>>>>> * METHOD PULAY_MIXING*
>>>>>>>> * NPULAY 5*
>>>>>>>> * &END MIXING*
>>>>>>>> * &END SCF*
>>>>>>>> * &POISSON*
>>>>>>>> * PERIODIC XYZ*
>>>>>>>> * &END POISSON*
>>>>>>>>
>>>>>>>> * &XC*
>>>>>>>> * &XC_FUNCTIONAL*
>>>>>>>> * &LIBXC*
>>>>>>>> * FUNCTIONAL HYB_GGA_XC_WB97X_D*
>>>>>>>> * &END*
>>>>>>>> * &END XC_FUNCTIONAL*
>>>>>>>> * &HF*
>>>>>>>> * &SCREENING*
>>>>>>>> * EPS_SCHWARZ 1.0E-6*
>>>>>>>> * &END*
>>>>>>>> * &MEMORY*
>>>>>>>> * MAX_MEMORY 100*
>>>>>>>> * &END*
>>>>>>>> * &INTERACTION_POTENTIAL*
>>>>>>>> * POTENTIAL_TYPE MIX_CL_TRUNC*
>>>>>>>> * OMEGA 0.2*
>>>>>>>> * SCALE_LONGRANGE 0.777964*
>>>>>>>> * SCALE_COULOMB 0.222036*
>>>>>>>> * CUTOFF_RADIUS 5.0*
>>>>>>>> * T_C_G_DATA t_c_g.dat*
>>>>>>>> * &END*
>>>>>>>> * &END*
>>>>>>>> * &XC_GRID*
>>>>>>>> * XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd
>>>>>>>> derivatives of the XC functional*
>>>>>>>> * &END XC_GRID*
>>>>>>>> * &END XC*
>>>>>>>>
>>>>>>>> * &END DFT*
>>>>>>>> * &SUBSYS*
>>>>>>>> * &TOPOLOGY*
>>>>>>>> * &CENTER_COORDINATES*
>>>>>>>> * &END CENTER_COORDINATES*
>>>>>>>> * &END TOPOLOGY*
>>>>>>>> * &CELL*
>>>>>>>> * ABC 30.0 30.0 30.0*
>>>>>>>> * PERIODIC XYZ*
>>>>>>>> * &END CELL*
>>>>>>>> * &COORD*
>>>>>>>> * N 0.01468800 2.00544200 -0.29683900*
>>>>>>>> * N -2.37562900 2.41155000 -0.13186300*
>>>>>>>> * N -2.41200400 -2.37377100 -0.17491600*
>>>>>>>> * N 2.41112400 2.37299900 -0.12658700*
>>>>>>>> * N -0.01307800 -2.00591400 -0.34375500*
>>>>>>>> * N 2.37788800 -2.41418900 -0.17065800*
>>>>>>>> * C -4.17222800 0.73645800 -0.00309900*
>>>>>>>> * C -0.67412900 4.18239500 0.01934000*
>>>>>>>> * C -4.18380100 -0.67562700 -0.02014000*
>>>>>>>> * C 0.73808000 4.17070300 0.02178600*
>>>>>>>> * C -2.78102300 1.14403300 -0.18692600*
>>>>>>>> * C -1.10192300 2.79691600 -0.16605600*
>>>>>>>> * C -2.79906300 -1.10173400 -0.21220500*
>>>>>>>> * C 1.14375300 2.77826000 -0.16260500*
>>>>>>>> * C -0.73890800 -4.16630900 -0.00019300*
>>>>>>>> * C 4.18311400 0.67096100 0.00115100*
>>>>>>>> * C 0.67355900 -4.17905700 0.00226800*
>>>>>>>> * C 4.17314700 -0.74140800 -0.01277100*
>>>>>>>> * C -1.14329800 -2.77792600 -0.20621200*
>>>>>>>> * C 2.79688300 1.09912600 -0.17512500*
>>>>>>>> * C 1.10326800 -2.79777700 -0.20275300*
>>>>>>>> * C 2.78178900 -1.14729500 -0.19912900*
>>>>>>>> * C -5.34524900 1.46617200 0.20504700*
>>>>>>>> * C -1.38645100 5.36877700 0.20954200*
>>>>>>>> * C -5.36863500 -1.39063500 0.17089500*
>>>>>>>> * C 1.47037200 5.34443400 0.21437700*
>>>>>>>> * C -6.53049700 0.75063900 0.38667600*
>>>>>>>> * C -0.65342400 6.54324100 0.39406800*
>>>>>>>> * C -6.54209900 -0.66018000 0.36971000*
>>>>>>>> * C 0.75719100 6.53149500 0.39645600*
>>>>>>>> * C -1.47251300 -5.33425600 0.22345700*
>>>>>>>> * C 5.36943600 1.38205000 0.19903500*
>>>>>>>> * C 1.38473700 -5.36039200 0.22884400*
>>>>>>>> * C 5.34798200 -1.47459500 0.17084800*
>>>>>>>> * C -0.76071300 -6.51537100 0.44153000*
>>>>>>>> * C 6.54461400 0.64821000 0.37381100*
>>>>>>>> * C 0.65044900 -6.52827600 0.44412700*
>>>>>>>> * C 6.53422100 -0.76263800 0.36007100*
>>>>>>>> * H -5.31982100 2.55648400 0.22741200*
>>>>>>>> * H -2.47726000 5.36199000 0.21499900*
>>>>>>>> * H -5.36047700 -2.48141400 0.16783300*
>>>>>>>> * H 2.56090800 5.31878300 0.22274500*
>>>>>>>> * H -7.46690300 1.28881400 0.54987000*
>>>>>>>> * H -1.17840000 7.48942700 0.54335800*
>>>>>>>> * H -7.48727000 -1.18662900 0.52012100*
>>>>>>>> * H 1.29740200 7.46875700 0.54746900*
>>>>>>>> * H -2.56294400 -5.30668600 0.23110100*
>>>>>>>> * H 5.36158400 2.47267500 0.21857200*
>>>>>>>> * H 2.47541900 -5.35281000 0.24119000*
>>>>>>>> * H 5.32277600 -2.56515200 0.16738300*
>>>>>>>> * H -1.30192600 -7.44735900 0.61932200*
>>>>>>>> * H 7.49034300 1.17231500 0.52877000*
>>>>>>>> * H 1.17373400 -7.47001200 0.62407400*
>>>>>>>> * H 7.47217800 -1.30348900 0.50426500*
>>>>>>>> * H -0.95410508 0.01210298 -0.52371821*
>>>>>>>> * H 0.94993522 -0.00596112 -0.48792422*
>>>>>>>> * N -2.00779500 0.01729500 -0.33767900*
>>>>>>>> * N 2.00585900 -0.01636500 -0.31524900*
>>>>>>>> * &END COORD*
>>>>>>>> * &KIND N*
>>>>>>>> * BASIS_SET DZVP-GTH*
>>>>>>>> * POTENTIAL GTH-PBE*
>>>>>>>> * BASIS_SET AUX_FIT cFIT3*
>>>>>>>> * &END KIND*
>>>>>>>> * &KIND C*
>>>>>>>> * BASIS_SET DZVP-GTH*
>>>>>>>> * POTENTIAL GTH-PBE*
>>>>>>>> * BASIS_SET AUX_FIT cFIT3*
>>>>>>>> * &END KIND*
>>>>>>>> * &KIND H*
>>>>>>>> * BASIS_SET DZVP-GTH*
>>>>>>>> * POTENTIAL GTH-PBE*
>>>>>>>> * BASIS_SET AUX_FIT cFIT3*
>>>>>>>> * &END KIND*
>>>>>>>> * &END SUBSYS*
>>>>>>>> *&END FORCE_EVAL*
>>>>>>>>
>>>>>>>> *Best wishes, *
>>>>>>>> *Xiang-Yang Liu*
>>>>>>>>
>>>>>>> --
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>>>>>>> .
>>>>>>>
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>>>>
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>>
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