[CP2K-user] [CP2K:14520] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals
liu xiangyang
lxyl... at gmail.com
Wed Jan 20 16:01:59 UTC 2021
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*
>>>>>>>>>>
>>>>>>>>> --
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>>>>>>>>> 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
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>>>>>> 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>
>>>>> .
>>>>>
>>>>
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