[CP2K-user] [CP2K:13934] Re: Excited state optimization by TDDFT

Matt W mattwa... at gmail.com
Mon Sep 21 15:05:49 UTC 2020
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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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