[CP2K-user] [CP2K:14596] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals
Fangyong Yan
fyya... at gmail.com
Wed Jan 20 18:53:37 UTC 2021
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 <fyya... 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 <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 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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