[CP2K-user] [CP2K:13939] Re: Excited state optimization by TDDFT

HB H haibe... at gmail.com
Tue Sep 22 01:18:02 UTC 2020


Hi Matt,

Thx for the update. I have tested all of EXCH_CORRECTION_FUNC keywords, and
only BECKE88X and PBEX work well. The rest keywords (i.e. DEFAULT, NONE and
OPTX)  are all crashed due to the same error massage.

Meanwhile, in my case where B3LYP was applied in TDDFPT, the PBEX gave me a
very bad excitation energy.

 TDDFPT WAVEFUNCTION OPTIMIZATION

     Step     Time     Convergence     Conv. states
 --------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1   -3517.6249333            -3.5214E+03
        2     -41.0249219            -4.5343E+01
        3     -28.5182648            -3.2893E+01

        1    131.6      1.2941E+02              0

    State    Exc. energy (eV)      Convergence (eV)
        1  **************            -1.8816E+06
        2  **************            -1.7503E+06
        3  **************            -1.3091E+06
.......

Therefore we don't have too many choices, and must be very careful when
chosen EXCH_CORRECTION_FUNC keywords.
Hopefully this can be fixed soon~

Thank you again, Matt!
Haibei




Matt W <mattwa... at gmail.com> 于2020年9月21日周一 下午11:05写道:

> As I posted in the other thread:
>
> As a workaround for now if you add
>
>  EXCH_CORRECTION_FUNC PBEX
>
> into the ADMM section the calculation runs (at least in the developer
> version).
>
> Matt
>
> On Monday, September 21, 2020 at 12:17:49 PM UTC+1 ha... at gmail.com
> wrote:
>
>> Hi Matt,
>>
>> Thx for your reply, and you are very kind~
>>
>> Maybe I will try previous version of CP2K😋.
>>
>> Cheers, have a nice day!
>> Haibei
>>
>> Matt W <mat... at gmail.com> 于2020年9月21日周一 下午5:08写道:
>>
>>> Hello,
>>>
>>> no this is not related. There seems to me to be a problem introduced
>>> recently which causes problems with the truncated exact exchange operator
>>> and ADMM.
>>>
>>> Matt
>>>
>>> On Monday, September 21, 2020 at 2:51:36 AM UTC+1 ha... at gmail.com
>>> wrote:
>>>
>>>> Dear Matt,
>>>>
>>>> Thanks for your reply, that really helps!
>>>>
>>>> However, I have one more question. When I was trying to calculate the
>>>> absorption spectrum with B3LYP, the error occurrs:
>>>>
>>>>  "derivatives bigger than 2 not
>>>> implemented, xc/xc_xpbe_hole_t_c_lr.F:368".  This message will not show up
>>>> when the PBE functional was used.
>>>>
>>>> Is that error also correlated with the "excited state gradients" ,
>>>> which is not compatible with hybrid functionals?
>>>>
>>>> The input is attached below, and I applied ADMM to accelate the
>>>> calculation speed:
>>>>
>>>> Thank you again!
>>>>
>>>> &GLOBAL
>>>>   PREFERRED_FFT_LIBRARY FFTW3
>>>>   PREFERRED_DIAG_LIBRARY SL
>>>>   PROJECT  example
>>>>   RUN_TYPE ENERGY
>>>>
>>>>   PRINT_LEVEL MEDIUM
>>>> &END GLOBAL
>>>>
>>>> &FORCE_EVAL
>>>>   METHOD Quickstep
>>>>
>>>>   &PROPERTIES
>>>>     &TDDFPT
>>>>        NSTATES      3
>>>>
>>>>        MAX_ITER    50
>>>>        CONVERGENCE 1.0e-5
>>>>
>>>>     &MGRID
>>>>       CUTOFF 300
>>>>     &END MGRID
>>>>
>>>>     &END TDDFPT
>>>>   &END PROPERTIES
>>>>
>>>>   &DFT
>>>>  BASIS_SET_FILE_NAME GTH_BASIS_SETS
>>>>  BASIS_SET_FILE_NAME ./BASIS_ADMM
>>>>  POTENTIAL_FILE_NAME POTENTIAL
>>>>     LSD
>>>>     CHARGE 0
>>>>     MULTIPLICITY 3
>>>>
>>>>
>>>>     &MGRID
>>>>       CUTOFF 300
>>>>     &END MGRID
>>>>
>>>>     &QS
>>>>       METHOD GPW
>>>>       EPS_DEFAULT 1.0E-12
>>>>       EXTRAPOLATION ASPC
>>>>       EXTRAPOLATION_ORDER 3
>>>>       EPS_PGF_ORB 1.0E-20
>>>>     &END QS
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> *! use ADMM
>>>>
>>>>  &AUXILIARY_DENSITY_MATRIX_METHOD
>>>>                                                METHOD BASIS_PROJECTION
>>>>
>>>>                ADMM_PURIFICATION_METHOD NONE
>>>>                                                      &END
>>>>                                  *
>>>>
>>>>     &SCF
>>>>       MAX_SCF 50
>>>>       SCF_GUESS RESTART
>>>>       EPS_SCF 1.0E-6
>>>>       &OT
>>>>         MINIMIZER DIIS
>>>>         Rotation
>>>>       &END OT
>>>>       &OUTER_SCF
>>>>         MAX_SCF 10
>>>>         EPS_SCF 1.0E-6
>>>>       &END OUTER_SCF
>>>>     &END SCF
>>>>
>>>>      &XC
>>>>       &XC_FUNCTIONAL
>>>>        &LYP
>>>>          SCALE_C 0.81
>>>>        &END
>>>>        &BECKE88
>>>>          SCALE_X 0.72
>>>>        &END
>>>>        &VWN
>>>>          SCALE_C 0.19
>>>>          FUNCTIONAL_TYPE VWN3
>>>>        &END
>>>>        &XALPHA
>>>>          SCALE_X 0.08
>>>>        &END
>>>>       &END XC_FUNCTIONAL
>>>>
>>>>      &HF
>>>>         FRACTION 0.2
>>>>         &SCREENING
>>>>           EPS_SCHWARZ 1.0E-6
>>>>           SCREEN_ON_INITIAL_P TRUE
>>>>         &END SCREENING
>>>>         &INTERACTION_POTENTIAL
>>>>           POTENTIAL_TYPE TRUNCATED
>>>>           CUTOFF_RADIUS  6.0
>>>>           T_C_G_DATA ./t_c_g.dat
>>>>         &END INTERACTION_POTENTIAL
>>>> &END HF
>>>>
>>>>
>>>>
>>>>
>>>> *&XC_GRID        XC_DERIV SPLINE2_SMOOTH      # this is needed for the
>>>> 2nd derivatives of the XC functional      &END XC_GRID*
>>>>
>>>>       &VDW_POTENTIAL
>>>>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>>>         &PAIR_POTENTIAL
>>>>           TYPE DFTD3
>>>>           CALCULATE_C9_TERM .TRUE.
>>>>           REFERENCE_C9_TERM .TRUE.
>>>>           LONG_RANGE_CORRECTION .TRUE.
>>>>           VERBOSE_OUTPUT .FALSE.
>>>>           REFERENCE_FUNCTIONAL B3LYP
>>>>
>>>>           PARAMETER_FILE_NAME dftd3.dat
>>>>           R_CUTOFF  9
>>>>           EPS_CN 1.0E-6
>>>>         &END PAIR_POTENTIAL
>>>>       &END VDW_POTENTIAL
>>>>     &END XC
>>>>   ....
>>>>
>>>> &KIND C
>>>>       BASIS_SET TZV2P-GTH
>>>>       POTENTIAL GTH-BLYP-q4
>>>>       BASIS_SET AUX_FIT cFIT3
>>>>
>>>>     &END KIND
>>>>     &KIND H
>>>>       BASIS_SET TZV2P-GTH
>>>>       POTENTIAL GTH-BLYP-q1
>>>>       BASIS_SET AUX_FIT cFIT3
>>>>
>>>>     &END KIND
>>>>     &KIND O
>>>>       BASIS_SET TZV2P-GTH
>>>>       POTENTIAL GTH-BLYP-q6
>>>>       BASIS_SET AUX_FIT cFIT3
>>>>
>>>>     &END KIND
>>>>     &KIND N
>>>>       BASIS_SET TZV2P-GTH
>>>>       POTENTIAL GTH-BLYP-q5
>>>>       BASIS_SET AUX_FIT cFIT3
>>>>
>>>>     &END KIND
>>>>
>>>>   &END SUBSYS
>>>>
>>>> &END FORCE_EVAL
>>>>
>>>> Matt W <mat... at gmail.com> 于2020年9月20日周日 下午10:51写道:
>>>>
>>>>> Hello,
>>>>>
>>>>> excited state gradients are not currently implemented.
>>>>>
>>>>> Matt
>>>>>
>>>>> On Sunday, September 20, 2020 at 3:37:15 AM UTC+1 ha... at gmail.com
>>>>> wrote:
>>>>>
>>>>>> Hi,
>>>>>>
>>>>>> I am trying to optimize the geomitry of the* first* excited singlet
>>>>>> state (S1) by TDDFT.
>>>>>>
>>>>>> Is there a way to do it, such as below?
>>>>>> (I know we can calcualte the absorption spectrum by changing the
>>>>>> RUN_TYPE from *GEO_OPT *to *ENERGY.)*
>>>>>>
>>>>>> Thx!
>>>>>>
>>>>>> &GLOBAL
>>>>>>   PREFERRED_FFT_LIBRARY FFTW3
>>>>>>   PREFERRED_DIAG_LIBRARY SL
>>>>>>   PROJECT  example
>>>>>>   RUN_TYPE *GEO_OPT*
>>>>>>   PRINT_LEVEL MEDIUM
>>>>>> &END GLOBAL
>>>>>>
>>>>>> &FORCE_EVAL
>>>>>>   METHOD Quickstep
>>>>>>
>>>>>>   &PROPERTIES
>>>>>>     &TDDFPT
>>>>>>        NSTATES      1
>>>>>>        MAX_ITER    50
>>>>>>        CONVERGENCE 1.0e-5
>>>>>>
>>>>>>     &MGRID
>>>>>>       CUTOFF 300
>>>>>>     &END MGRID
>>>>>>
>>>>>>     &END TDDFPT
>>>>>>   &END PROPERTIES
>>>>>>
>>>>>>   &DFT
>>>>>>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>>>>>>    POTENTIAL_FILE_NAME POTENTIAL
>>>>>>     LSD
>>>>>>     CHARGE 0
>>>>>>     MULTIPLICITY 1
>>>>>>
>>>>>>     &MGRID
>>>>>>       CUTOFF 300
>>>>>>     &END MGRID
>>>>>>
>>>>>>     &QS
>>>>>>       METHOD GPW
>>>>>>       EPS_DEFAULT 1.0E-12
>>>>>>       EXTRAPOLATION ASPC
>>>>>>       EXTRAPOLATION_ORDER 3
>>>>>>       EPS_PGF_ORB 1.0E-20
>>>>>>     &END QS
>>>>>>
>>>>>>     &SCF
>>>>>>       MAX_SCF 50
>>>>>>       SCF_GUESS RESTART
>>>>>>       EPS_SCF 1.0E-6
>>>>>>       &OT
>>>>>>         MINIMIZER DIIS
>>>>>>         Rotation
>>>>>>       &END OT
>>>>>>       &OUTER_SCF
>>>>>>         MAX_SCF 10
>>>>>>         EPS_SCF 1.0E-6
>>>>>>       &END OUTER_SCF
>>>>>>     &END SCF
>>>>>>     &XC
>>>>>>       &XC_FUNCTIONAL PBE
>>>>>>       &END XC_FUNCTIONAL
>>>>>>       &VDW_POTENTIAL
>>>>>>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>>>>>         &PAIR_POTENTIAL
>>>>>>           TYPE DFTD3
>>>>>>           CALCULATE_C9_TERM .TRUE.
>>>>>>           REFERENCE_C9_TERM .TRUE.
>>>>>>           LONG_RANGE_CORRECTION .TRUE.
>>>>>>           VERBOSE_OUTPUT .FALSE.
>>>>>>           REFERENCE_FUNCTIONAL PBE
>>>>>>           PARAMETER_FILE_NAME dftd3.dat
>>>>>>           R_CUTOFF  9
>>>>>>           EPS_CN 1.0E-6
>>>>>>         &END PAIR_POTENTIAL
>>>>>>       &END VDW_POTENTIAL
>>>>>>     &END XC
>>>>>>
>>>>>>     &PRINT
>>>>>>      &MO_CUBES MEDIUM
>>>>>>         NHOMO 3
>>>>>> NLUMO 3
>>>>>>        ADD_LAST NUMERIC
>>>>>>      &END MO_CUBES
>>>>>>      &END PRINT
>>>>>>   &END DFT
>>>>>>   &SUBSYS
>>>>>>     &CELL
>>>>>>       ABC 18.81000 18.81000 18.81000
>>>>>>         ALPHA_BETA_GAMMA 90 90 90
>>>>>>       PERIODIC XYZ
>>>>>>     &END CELL
>>>>>>     &TOPOLOGY
>>>>>>       CONNECTIVITY OFF
>>>>>>       &GENERATE
>>>>>>         CREATE_MOLECULES
>>>>>>       &END GENERATE
>>>>>>       COORD_FILE S0-GS-CS.xyz
>>>>>>       COORD_FILE_FORMAT XYZ
>>>>>>        &CENTER_COORDINATES TRUE
>>>>>>        &END CENTER_COORDINATES
>>>>>>     &END TOPOLOGY
>>>>>> &KIND C
>>>>>>       BASIS_SET TZV2P-GTH
>>>>>>       POTENTIAL GTH-PBE-q4
>>>>>>     &END KIND
>>>>>>     &KIND H
>>>>>>       BASIS_SET TZV2P-GTH
>>>>>>       POTENTIAL GTH-PBE-q1
>>>>>>     &END KIND
>>>>>>     &KIND O
>>>>>>       BASIS_SET TZV2P-GTH
>>>>>>       POTENTIAL GTH-PBE-q6
>>>>>>     &END KIND
>>>>>>     &KIND N
>>>>>>       BASIS_SET TZV2P-GTH
>>>>>>       POTENTIAL GTH-PBE-q5
>>>>>>     &END KIND
>>>>>>
>>>>>>   &END SUBSYS
>>>>>>
>>>>>> &END FORCE_EVAL
>>>>>>
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