[CP2K-user] How to mix DFTB and normal XC calculation?

linfeng gan ganli... at gmail.com
Fri May 10 02:29:24 UTC 2019


 

Hi Vladimir,

 

Thanks for the info and for the clarification on the using of ‘DMFET'.  I'm 
looking forward for your testing results.

 

Regards,

Linfeng


在 2019年5月9日星期四 UTC+8下午11:31:51,Vladimir Rybkin写道:
>
> Dear Linfeng, 
>
> I will try to reproduce your results and correct the code if possible. 
> Meanwhile:
>
> 1) don't use DMFET, it's not verified;
> 2) with MULTIPLE_FORCE_EVAL without embedding it must be possible to run 
> out of the box (ONIOM style multi-level calculation).
>
> Yours,
>
> Vladimir
>
> пятница, 3 мая 2019 г., 14:11:51 UTC+2 пользователь ga... at gmail.com 
> написал:
>>
>>  
>>
>> Hi everyone in cp2k community,
>>
>> I am very curious about if CP2K can EMBED or MIXED DFTB and normal XC 
>> calculation together. I noticed in the CP2K tests there was an example 
>> (regtest-embed/H2O_H2_pbe_mp2.inp) which EMBED pbe and mp2 sections 
>> together. So, I am set up a DFTB-MP2 embed calculation just like the 
>> example before. Unfortunately, I failed and got following message, 
>>
>> >>>>> 
>>
>> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>>
>> [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
>>
>> :
>>
>> system msg for write_line failure : Bad file descriptor
>>
>> <<<< 
>>
>> what can I do next? I post my input file in the end. Any advice would be 
>> greatly appreciated!
>>
>>  
>>
>> Best regards
>>
>> LinFeng
>>
>>  
>>
>>  
>>
>> &GLOBAL                                                    
>>                                        
>>
>>   PROJECT  h2o_h2_dftb
>>
>>   PRINT_LEVEL HIGH
>>
>>   RUN_TYPE ENERGY_FORCE
>>
>> &END GLOBAL
>>
>>  
>>
>> &MULTIPLE_FORCE_EVALS
>>
>>    FORCE_EVAL_ORDER 2 3 4 5
>>
>>    MULTIPLE_SUBSYS T
>>
>>    
>>
>> &END MULTIPLE_FORCE_EVALS
>>
>>  
>>
>> &FORCE_EVAL
>>
>>     METHOD EMBED
>>
>>     &EMBED
>>
>>        NGROUPS 1
>>
>>        &MAPPING
>>
>>           &FORCE_EVAL_EMBED
>>
>>              &FRAGMENT 1
>>
>>                 1 3  
>>
>>              &END
>>
>>              &FRAGMENT 2
>>
>>                 4 5  
>>
>>              &END
>>
>>              &FRAGMENT 3
>>
>>                 1 5  
>>
>>              &END
>>
>>           &END
>>
>>           &FORCE_EVAL 1
>>
>>              &FRAGMENT 1
>>
>>                 1 3
>>
>>                 MAP 1 
>>
>>               &END
>>
>>           &END
>>
>>           &FORCE_EVAL 2
>>
>>              &FRAGMENT 1
>>
>>                 1 2
>>
>>                 MAP 2 
>>
>>              &END
>>
>>           &END
>>
>>           &FORCE_EVAL 3
>>
>>              &FRAGMENT 1
>>
>>                 1 5
>>
>>                 MAP 3 
>>
>>               &END
>>
>>           &END
>>
>>           &FORCE_EVAL 4
>>
>>              &FRAGMENT 1
>>
>>                 1 2
>>
>>                 MAP 2 
>>
>>              &END
>>
>>           &END
>>
>>        &END
>>
>>     &END EMBED
>>
>>   &SUBSYS
>>
>>     &CELL
>>
>>       ABC [angstrom]  5.000   5.000  5.000
>>
>>     &END CELL
>>
>>     &KIND H
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q1
>>
>>     &END KIND
>>
>>     &KIND O
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q6
>>
>>     &END KIND
>>
>>  
>>
>>     &COORD
>>
>>   O      1.75  1.5  0.0   
>>
>>   H      1.0   1.0  0.0   
>>
>>   H      2.5   1.0  0.0    
>>
>>   H      1.75  2.75  0.0   
>>
>>   H      1.75  3.50 0.0    
>>
>>     &END
>>
>>   &END SUBSYS
>>
>> &END FORCE_EVAL
>>
>>  
>>
>>
>> !******************************************************************************
>>
>> !FORCE_EVA section 1 Subsys 1
>>
>>
>> !******************************************************************************
>>
>> &FORCE_EVAL
>>
>>  
>>
>>   
>>
>>   METHOD Quickstep
>>
>>  
>>
>>   &SUBSYS
>>
>>     &CELL
>>
>>       ABC [angstrom]    5.000   5.000  5.000
>>
>>     &END CELL
>>
>>     &COORD
>>
>>       O      1.75  1.5  0.0   
>>
>>       H      1.0   1.0  0.0   
>>
>>       H      2.5   1.0  0.0 
>>
>>     &END COORD
>>
>>         &KIND H
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q1
>>
>>     &END KIND
>>
>>     &KIND O
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q6
>>
>>     &END KIND
>>
>>   &END SUBSYS
>>
>>  
>>
>>  
>>
>>   &DFT
>>
>>     
>>
>>     &QS
>>
>>     
>>
>>       METHOD DFTB
>>
>>       
>>
>>       &DFTB
>>
>>         SELF_CONSISTENT    TRUE
>>
>>         DO_EWALD           TRUE
>>
>>         DISPERSION         TRUE
>>
>>         DIAGONAL_DFTB3     TRUE
>>
>>         HB_SR_GAMMA        TRUE
>>
>>         
>>
>>         &PARAMETER
>>
>>           PARAM_FILE_PATH  DFTB/3ob-3-1
>>
>>           PARAM_FILE_NAME  3ob-3-1.parameter
>>
>>           
>>
>>           DISPERSION_TYPE  D3
>>
>>           DISPERSION_RADIUS           15.
>>
>>           COORDINATION_CUTOFF         1.e-4
>>
>>           D3_SCALING                  1.0 1.0 1.5
>>
>>           DISPERSION_PARAMETER_FILE   dftd3.dat
>>
>>         &END PARAMETER
>>
>>         
>>
>>         
>>
>>       &END DFTB
>>
>>       
>>
>>       
>>
>>     &END QS
>>
>>     
>>
>>     
>>
>>     &POISSON
>>
>>       &EWALD
>>
>>        EWALD_TYPE SPME
>>
>>        GMAX 25
>>
>>       &END EWALD
>>
>>       POISSON_SOLVER ANALYTIC
>>
>>       PERIODIC NONE
>>
>>     &END POISSON
>>
>>  
>>
>>     
>>
>>     &SCF
>>
>>       MAX_SCF 100           !Maximum number of SCF iteration
>>
>>  
>>
>>       &OT
>>
>>         PRECONDITIONER FULL_SINGLE_INVERSE
>>
>>         
>>
>>         MINIMIZER DIIS
>>
>>         
>>
>>       &END OT
>>
>>       
>>
>>     &END SCF
>>
>>     
>>
>>   &END DFT
>>
>>  
>>
>>  
>>
>>   STRESS_TENSOR ANALYTICAL
>>
>>   
>>
>> &END FORCE_EVAL
>>
>>  
>>
>>  
>>
>>  
>>
>>  
>>
>>  
>>
>>  
>>
>>
>> !******************************************************************************
>>
>> !FORCE_EVA section 2 Subsys 2
>>
>>
>> !******************************************************************************
>>
>> &FORCE_EVAL
>>
>>  
>>
>>   METHOD Quickstep
>>
>>  
>>
>>   &SUBSYS     
>>
>>   
>>
>>     &CELL
>>
>>       ABC [angstrom]    5.000   5.000  5.000      
>>
>>     &END CELL
>>
>>         &KIND H
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q1
>>
>>     &END KIND
>>
>>     &KIND O
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q6
>>
>>     &END KIND
>>
>>     &COORD   
>>
>>       H      1.75  2.75  0.0   
>>
>>       H      1.75  3.50 0.0 
>>
>>     &END COORD
>>
>>  
>>
>>   &END SUBSYS
>>
>>  
>>
>>  
>>
>>   &DFT
>>
>>   
>>
>>     &QS
>>
>>     
>>
>>       CLUSTER_EMBED_SUBSYS .TRUE.
>>
>>       
>>
>>       METHOD DFTB
>>
>>       
>>
>>       &DFTB
>>
>>         SELF_CONSISTENT    TRUE
>>
>>         DO_EWALD           TRUE
>>
>>         DISPERSION         TRUE
>>
>>         DIAGONAL_DFTB3     TRUE
>>
>>         HB_SR_GAMMA        TRUE
>>
>>         
>>
>>         !the default parameter files localed in data/DFTB/
>>
>>         &PARAMETER
>>
>>           PARAM_FILE_PATH  DFTB/3ob-3-1
>>
>>           PARAM_FILE_NAME  3ob-3-1.parameter
>>
>>           
>>
>>           DISPERSION_TYPE  D3
>>
>>           DISPERSION_RADIUS           15.
>>
>>           COORDINATION_CUTOFF         1.e-4
>>
>>           D3_SCALING                  1.0 1.0 1.5
>>
>>           DISPERSION_PARAMETER_FILE   dftd3.dat
>>
>>         &END PARAMETER
>>
>>         
>>
>>         
>>
>>       &END DFTB
>>
>>       
>>
>>       
>>
>>     &END QS
>>
>>     
>>
>>     &POISSON
>>
>>       &EWALD
>>
>>        EWALD_TYPE SPME
>>
>>        GMAX 25
>>
>>       &END EWALD
>>
>>       POISSON_SOLVER ANALYTIC
>>
>>       PERIODIC NONE
>>
>>     &END POISSON
>>
>>     
>>
>>     
>>
>>     &SCF
>>
>>       SCF_GUESS ATOMIC      !initial guess for the wavefunction.
>>
>>       MAX_SCF 100           !Maximum number of SCF iteration
>>
>>  
>>
>>       &OT
>>
>>         PRECONDITIONER FULL_SINGLE_INVERSE
>>
>>         MINIMIZER DIIS
>>
>>       &END OT
>>
>>       
>>
>>     &END SCF
>>
>>     
>>
>>   &END DFT
>>
>>   
>>
>>   STRESS_TENSOR ANALYTICAL
>>
>>   
>>
>>   
>>
>> &END FORCE_EVAL
>>
>>  
>>
>>  
>>
>>  
>>
>>
>> !******************************************************************************
>>
>> !FORCE_EVA section 3 Total system
>>
>>
>> !******************************************************************************
>>
>> &FORCE_EVAL
>>
>>  
>>
>>   
>>
>>   METHOD Quickstep
>>
>>    
>>
>>   &SUBSYS
>>
>>   
>>
>>     &CELL
>>
>>      ABC [angstrom]    5.000   5.000  5.000
>>
>>     &END CELL
>>
>>     
>>
>>     &COORD
>>
>>       O      1.75  1.5  0.0   
>>
>>       H      1.0   1.0  0.0   
>>
>>       H      2.5   1.0  0.0    
>>
>>       H      1.75  2.75  0.0   
>>
>>       H      1.75  3.50 0.0 
>>
>>     &END COORD
>>
>>     
>>
>>     &KIND H
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q1
>>
>>     &END KIND
>>
>>     &KIND O
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q6
>>
>>     &END KIND
>>
>>   &END SUBSYS
>>
>>    
>>
>>   &DFT
>>
>>   
>>
>>     
>>
>>     &QS
>>
>>       REF_EMBED_SUBSYS .TRUE.
>>
>>       
>>
>>       !&OPT_EMBED
>>
>>       !   REG_LAMBDA 0.00001
>>
>>       !   N_ITER 3
>>
>>       !   DENS_CONV_INT 0.5
>>
>>       !   DENS_CONV_MAX 0.025
>>
>>       !   OPTIMIZER QUASI_NEWTON
>>
>>       !   GRID_OPT .FALSE.
>>
>>       !&END OPT_EMBED
>>
>> &OPT_DMFET
>>
>> &END
>>
>>       
>>
>>       EPS_DEFAULT 1.0E-10   !Default value: 1.00000000E-010
>>
>>       
>>
>>       METHOD DFTB
>>
>>       
>>
>>       &DFTB
>>
>>         SELF_CONSISTENT    TRUE
>>
>>         DO_EWALD           TRUE
>>
>>         DISPERSION         TRUE
>>
>>         DIAGONAL_DFTB3     TRUE
>>
>>         HB_SR_GAMMA        TRUE
>>
>>         
>>
>>         !the default parameter files localed in data/DFTB/
>>
>>         &PARAMETER
>>
>>           PARAM_FILE_PATH  DFTB/3ob-3-1
>>
>>           PARAM_FILE_NAME  3ob-3-1.parameter
>>
>>           
>>
>>           DISPERSION_TYPE  D3
>>
>>           DISPERSION_RADIUS           15.
>>
>>           COORDINATION_CUTOFF         1.e-4
>>
>>           D3_SCALING                  1.0 1.0 1.5
>>
>>           DISPERSION_PARAMETER_FILE   dftd3.dat
>>
>>         &END PARAMETER
>>
>>         
>>
>>         
>>
>>       &END DFTB
>>
>>       
>>
>>       
>>
>>     &END QS
>>
>>     
>>
>>     &POISSON
>>
>>       &EWALD
>>
>>        EWALD_TYPE SPME
>>
>>        GMAX 25
>>
>>       &END EWALD
>>
>>       POISSON_SOLVER ANALYTIC
>>
>>       PERIODIC NONE
>>
>>     &END POISSON
>>
>>     
>>
>>     
>>
>>     &SCF
>>
>>       SCF_GUESS ATOMIC      !initial guess for the wavefunction.
>>
>>       MAX_SCF 100           !Maximum number of SCF iteration
>>
>>       
>>
>>       &OT
>>
>>         PRECONDITIONER FULL_SINGLE_INVERSE
>>
>>         MINIMIZER DIIS
>>
>>       &END OT
>>
>>       
>>
>>       
>>
>>     &END SCF
>>
>>     
>>
>>   &END DFT
>>
>>   
>>
>>   
>>
>>   STRESS_TENSOR ANALYTICAL
>>
>>   
>>
>>   
>>
>> &END FORCE_EVAL
>>
>>  
>>
>>  
>>
>>  
>>
>>  
>>
>>  
>>
>>  
>>
>>
>> !******************************************************************************
>>
>> !FORCE_EVA section 4 Higher level calculation on subsys 2
>>
>>
>> !******************************************************************************
>>
>>  
>>
>> &FORCE_EVAL
>>
>>   METHOD Quickstep
>>
>>   &DFT
>>
>>     BASIS_SET_FILE_NAME  BASIS_RI_cc-TZ
>>
>>     POTENTIAL_FILE_NAME   HF_POTENTIALS
>>
>>     &MGRID
>>
>>       CUTOFF  100
>>
>>       REL_CUTOFF  20
>>
>>     &END MGRID
>>
>>     &POISSON
>>
>>     &END POISSON
>>
>>     &QS
>>
>>       HIGH_LEVEL_EMBED_SUBSYS
>>
>>       METHOD GPW
>>
>>       EPS_DEFAULT 1.0E-15
>>
>>       EPS_PGF_ORB 1.0E-30
>>
>>     &END QS
>>
>>  
>>
>>     &SCF
>>
>>       SCF_GUESS ATOMIC      !initial guess for the wavefunction.
>>
>>       MAX_SCF 100           !Maximum number of SCF iteration
>>
>>  
>>
>>       &OT
>>
>>         PRECONDITIONER FULL_SINGLE_INVERSE
>>
>>         MINIMIZER DIIS
>>
>>       &END OT
>>
>>       
>>
>>     &END SCF
>>
>>     
>>
>>     &XC
>>
>>       &XC_FUNCTIONAL PBE
>>
>>       &END XC_FUNCTIONAL
>>
>>  
>>
>>     &END XC
>>
>>   &END DFT
>>
>>   &SUBSYS
>>
>>     &CELL
>>
>>       ABC [angstrom]  5.000   5.000  5.000
>>
>>     &END CELL
>>
>>     &KIND H
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q1
>>
>>     &END KIND
>>
>>     &KIND O
>>
>>       BASIS_SET  cc-TZ
>>
>>       BASIS_SET RI_AUX  RI_TZ
>>
>>       POTENTIAL  GTH-HF-q6
>>
>>     &END KIND
>>
>>     &COORD
>>
>>   H      1.75  2.75  0.0   
>>
>>   H      1.75  3.50 0.0    
>>
>>     &END
>>
>>   &END SUBSYS
>>
>> &END FORCE_EVAL
>>
>
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