[CP2K-user] [CP2K:14596] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals
Fangyong Yan
fyya... at gmail.com
Wed Jan 20 17:58:39 UTC 2021
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 <lxyl... 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
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> To view this discussion on the web visit
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