[CP2K-user] [CP2K:13934] Re: Excited state optimization by TDDFT
HB H
haibe... at gmail.com
Mon Sep 21 11:17:34 UTC 2020
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 <mattwa... 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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