[CP2K-user] [CP2K:14596] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals
Vladimir Rybkin
rybk... at gmail.com
Thu Jan 21 11:35:42 UTC 2021
Actually, the CUTOFF_RADIUS should be a bit less than the half of the
smallest cell dimension, i.e. <16/2. I would take it as 7.9. Should improve
the result.
среда, 20 января 2021 г. в 19:53:51 UTC+1, fy... at gmail.com:
> Hi, Xiang-Yang,
>
> I tested B3LYP some time ago using your geometry, which is reasonable:
>
> State Excitation Transition dipole (a.u.)
> Oscillator
>
> number energy (eV) x y z strength
> (a.u.)
>
>
> ------------------------------------------------------------------------
>
> TDDFPT| 1 1.86120 -2.0023E+00 8.1993E-03 -3.3226E-03
> 1.82825E-01
>
> TDDFPT| 2 1.92870 9.9269E-03 2.2110E+00 4.4788E-03
> 2.31001E-01
>
> TDDFPT| 3 3.01758 8.6432E-02 1.8994E-04 7.7692E-06
> 5.52295E-04
>
> TDDFPT| 4 3.04539 -6.9340E-01 4.6654E-03 -6.3691E-05
> 3.58749E-02
>
> TDDFPT| 5 3.25891 -1.5458E-03 -7.2118E-02 -3.4034E-02
> 5.07928E-04
>
>
>
> Below is the input (part):
>
>
> ABC 30. 30. 16.
>
> PERIODIC none
>
> &END CELL
>
> &COORD
>
>
> N 0.01468800 2.00544200 -0.29683900
>
> N -2.37562900 2.41155000 -0.13186300
>
> ....
>
> &INTERACTION_POTENTIAL
>
> ! for condensed phase systems
>
> POTENTIAL_TYPE TRUNCATED
>
> ! should be less than halve the cell
>
> CUTOFF_RADIUS 6.0
>
> ! data file needed with the truncated operator
>
> T_C_G_DATA ./t_c_g.dat
>
> &END
>
>
> Regards,
>
>
> Fangyong
>
> On Wed, Jan 20, 2021 at 12:58 PM Fangyong Yan <fy... at gmail.com> wrote:
>
>> Hi, Xiang-Yang,
>>
>> Regards your comment:
>> "Since TDDFT is a single point calculation and I believe the single point
>> calculations using different programs should obtain similar results, which
>> is the spirit of Science."
>>
>> I partially agree with you:
>> 1) The cp2k uses pseudopotential for TDDFT, and Gaussian uses
>> all-electron, so they should not give the exactly same result;
>> 2) the main difference only happens for hybrid functional, in Gaussian
>> the potential operator is 1/r; in cp2k, you use mix_CL_truncated, so it can
>> result in difference. Also, I dont know how the parameters are set up, such
>> as omega, scaled coulomb, scaled long range, etc.
>>
>> Regards,
>>
>> Fangyong
>>
>>
>>
>> On Wed, Jan 20, 2021 at 11:02 AM liu xiangyang <lx... at gmail.com> wrote:
>>
>>> Hi, Fangyong,
>>>
>>> Thanks a lot for your kindness and patience for doing so much testings
>>> and Sorry for the delay to reply so late since I have not login this site
>>> these days.
>>> I agree with your results since I have also test the results using pure
>>> functionals GGA such as PBE functional previously and the results agree
>>> perferctly well when using G09 and CP2K respectively, just as the BLYP
>>> functional you tested in the first place. However, as you have found, the
>>> results obtained using the range separated functional wB97XD are distinct
>>> from each other.
>>> I have noticed your suggestion that the optimization might be the origin
>>> of the discrepancy. However, this structure is modified from a previously
>>> optimized structure of ZnPc and I have not optimized it at all.
>>> Since TDDFT is a single point calculation and I believe the single point
>>> calculations using different programs should obtain similar results, which
>>> is the spirit of Science.
>>> I tend to believe that there are some differences between the TDDFPT
>>> method implemented in CP2K and TDDFT in G09, which makes the TDDFPT
>>> unsuitable for the calculation using the range-separated functionals.
>>> However, I have not found a efficient that could fix such differences
>>> yet and I believe this issue is important since the GGA functional might
>>> not be accurate enough for describing charge transfer states, which always
>>> need range separated functionals.
>>>
>>> Sincerely Yours,
>>> Xiang-Yang Liu
>>>
>>> On Friday, January 15, 2021 at 8:26:30 PM UTC+8 fy... at gmail.com wrote:
>>>
>>>> Hi, XIangyang,
>>>>
>>>> One possibility is that your structure has been optimized using
>>>> Gaussian, which uses all-electron calculation (I assume your structure is
>>>> optimized). While cp2k uses pseudopotential. So the Gaussian optimized
>>>> structure may not be the cp2k optimized structure.
>>>>
>>>> While this optimization issue may not be a problem with PBE/BLYP, it
>>>> may be a problem for hybrid functional, especially for your structure.
>>>>
>>>> So maybe you can optimize your structure using pseudopotential in cp2k,
>>>> once you get your optimized structure, you do tddfpt calculation.
>>>>
>>>> Regards,
>>>>
>>>> Fangyong
>>>>
>>>>
>>>> On Fri, Jan 15, 2021 at 6:40 AM Fangyong Yan <fy... at gmail.com> wrote:
>>>>
>>>>> 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 <fy... 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 <fy... 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 <el... 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 (<lx... 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*
>>>>>>>>>>>>>
>>>>>>>>>>>> --
>>>>>>>>>>>> You received this message because you are subscribed to the
>>>>>>>>>>>> Google Groups "cp2k" group.
>>>>>>>>>>>> To unsubscribe from this group and stop receiving emails from
>>>>>>>>>>>> it, send an email to cp... at googlegroups.com.
>>>>>>>>>>>> To view this discussion on the web visit
>>>>>>>>>>>> https://groups.google.com/d/msgid/cp2k/4897d4d1-a074-44f6-89ff-3b2c613eab83n%40googlegroups.com
>>>>>>>>>>>> <https://groups.google.com/d/msgid/cp2k/4897d4d1-a074-44f6-89ff-3b2c613eab83n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>>>>>>>>> .
>>>>>>>>>>>>
>>>>>>>>>>> --
>>>>>>>>> You received this message because you are subscribed to the Google
>>>>>>>>> Groups "cp2k" group.
>>>>>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>>>>>> send an email to cp... at googlegroups.com.
>>>>>>>>> To view this discussion on the web visit
>>>>>>>>> https://groups.google.com/d/msgid/cp2k/64940b8a-9bef-4f42-9833-55b0ddaa7326n%40googlegroups.com
>>>>>>>>> <https://groups.google.com/d/msgid/cp2k/64940b8a-9bef-4f42-9833-55b0ddaa7326n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>>>>>> .
>>>>>>>>>
>>>>>>>> --
>>>>>>>> You received this message because you are subscribed to the Google
>>>>>>>> Groups "cp2k" group.
>>>>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>>>>> send an email to cp... at googlegroups.com.
>>>>>>>> To view this discussion on the web visit
>>>>>>>> https://groups.google.com/d/msgid/cp2k/CAOFT4PJ1bAsK-iK5Lnd7YikGQjJYgDxb47dNh5bNH_FeM1U%2BrQ%40mail.gmail.com
>>>>>>>> <https://groups.google.com/d/msgid/cp2k/CAOFT4PJ1bAsK-iK5Lnd7YikGQjJYgDxb47dNh5bNH_FeM1U%2BrQ%40mail.gmail.com?utm_medium=email&utm_source=footer>
>>>>>>>> .
>>>>>>>>
>>>>>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp... at googlegroups.com.
>>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/6540e59d-ff9f-4c8c-b550-2247e0d60cd1n%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/6540e59d-ff9f-4c8c-b550-2247e0d60cd1n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>>
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