[CP2K-user] [CP2K:13931] Re: Excited state optimization by TDDFT

Matt W mattwa... at gmail.com
Mon Sep 21 09:08:21 UTC 2020
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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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