[CP2K-user] How to mix DFTB and normal XC calculation?
linfeng gan
ganli... at gmail.com
Thu May 16 06:51:39 UTC 2019
Dear Vladimir,
It worked after I set GRID_OPT to be TRUE.! Thank your Vladimir.
I still need some your help since I has not much experiences in the EMBED
calculations. I found that the embedding DFTB and PDB calculations were
very hard to converged even after 100 optimize steps for H2O-H2 system. For
example, after 50 iterations, I got following error massage,
-------- Optimize embedding potential info at step = 50 ------------
Functional value = NaN
Real energy change = NaN
Step size = 0.5000000000
Trust radius = 0.5000000000
---------------------------------------------------
Convergence check :
Maximum density difference = ********************
Convergence limit for max. density diff. = 0.0250000000
Convergence in max. density diff. = NO
Integrated density difference = NaN
Conv. limit for integrated density diff. = 0.5000000000
Convergence in integrated density diff. = NO
Integrated squared density difference = NaN
Maximum density change in:
subsystem 1, spin 1: 0.0000000000
subsystem 2, spin 1: 0.0000000000
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ Embedding potential optimization not converged.
*
* |
*
* O/|
*
* /| |
*
* / \ force_env_methods.F:1483
*
*******************************************************************************
As you can see, the “Integrated density difference” value was NaN and the
embedding potential optimization was not converged. And I found that the
embedding potential was also NaN too which wrote in the
h2o_h2_dftb_pbe_DFET-embed_pot_*.cube files. Is these normal output for the
embed calculation? Or how can I fix this?
Quickstep-
EMBEDDING POTENTIAL at optimization step 1
5 0.000000 0.000000 0.000000
75 0.125982 0.000000 0.000000
75 0.000000 0.125982 0.000000
75 0.000000 0.000000 0.125982
8 0.000000 3.307021 2.834589 0.000000
1 0.000000 1.889726 1.889726 0.000000
1 0.000000 4.724315 1.889726 0.000000
1 0.000000 3.307021 5.196747 0.000000
1 0.000000 3.307021 6.614041 0.000000
NaN NaN 0.00000E+00 NaN NaN
NaN
0.00000E+00 NaN 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00
NaN 0.00000E+00 0.00000E+00 NaN 0.00000E+00
NaN
0.00000E+00 NaN NaN NaN NaN
0.00000E+00
NaN 0.00000E+00 0.00000E+00 0.00000E+00 NaN
NaN
0.00000E+00 0.00000E+00 NaN NaN NaN
0.00000E+00
0.00000E+00 NaN NaN 0.00000E+00 NaN
0.00000E+00
0.00000E+00 0.00000E+00 NaN NaN 0.00000E+00
0.00000E+00
NaN 0.00000E+00 0.00000E+00 NaN NaN
0.00000E+00
NaN NaN NaN 0.00000E+00 NaN
0.00000E+00
NaN 0.00000E+00 0.00000E+00 NaN NaN
0.00000E+00
NaN NaN NaN NaN 0.00000E+00
0.00000E+00
0.00000E+00 NaN NaN
NaN 0.00000E+00 0.00000E+00 NaN 0.00000E+00
NaN
Yours,
Linfeng
在 2019年5月15日星期三 UTC+8下午7:51:27，Vladimir Rybkin写道：
>
> Dear Linfeng
>
> 1) the first force_eval is the &EMBED one, the others are actual
> subsystems.
>
> 2) >> The first FORCE_EVA section should be descripting how the other 4
> FORCE_EVAL embed and how to mapping the fragments. The Am I correct?
> Yes
>
> 3) to 6) Yes
>
> The error is as follows: for DFTB there is no basis set. However, in
> OPT_EMBED you ask for GRID_OPT .FALSE. This is not obvious but: the
> embedding potential optimization is requested in the finite RI basis of the
> total system. This basis, however, is not specified in DFTB. So, to make a
> long story short, set GRID_OPT .TRUE. This is general, safe and fast (and
> the default).
>
> Yours,
>
> Vladimir
>
> среда, 15 мая 2019 г., 12:18:52 UTC+2 пользователь linfeng gan написал:
>>
>>
>>
>> Hi Vladimir,
>>
>> Thanks for your feedback. But there are still something confusing me. The
>> input which I used was simply modified form
>> “tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp” in the CP2K test dir. Correct
>> me if I understand the input keyword wrong.
>>
>>
>>
>> In the input system, there are a water molecular and a hydrogen molecular.
>>
>>
>>
>> (1) Question one
>>
>> The MULTIPLE_FORCE_EVALS section, I set
>>
>> FORCE_EVAL_ORDER 2 3 4 5
>>
>> So, there should be 5 FORCE_EVAL sections in my input file. Am I correct?
>>
>>
>>
>> (2) Question two
>>
>> !*******************************
>>
>> !FORCE_EVA section 1
>>
>> !
>>
>> !mapping the fragments
>>
>> !*******************************
>>
>>
>>
>> The first FORCE_EVA section should be descripting how the other 4
>> FORCE_EVAL embed and how to mapping the fragments. The Am I correct?
>>
>>
>>
>> (3) Question three
>>
>> !*******************************
>>
>> !FORCE_EVA section 2
>>
>> !
>>
>> !Subsys 1 the H2O molecular
>>
>> !*******************************
>>
>>
>>
>> The second FORCE_EVA section should be descripting how to calculate the
>> H2O molecular energy with DFTB.
>>
>>
>>
>> (4) Question 4
>>
>> !*******************************
>>
>> !FORCE_EVA section 3
>>
>> !
>>
>> !Subsys 2 the H2 molecular
>>
>> !*******************************
>>
>>
>>
>> &DFT
>>
>> &QS
>>
>> CLUSTER_EMBED_SUBSYS .TRUE.
>>
>> &END QS
>>
>> &END DFT
>>
>>
>>
>>
>>
>> The third FORCE_EVA section should be descripting how to calculate the H2
>> molecular energy with DFTB. This is the embedded cluster and the CLUSTER_EMBED_SUBSYS
>> .TRUE. is set.
>>
>>
>>
>> (5) Question five
>>
>> !*******************************
>>
>> !FORCE_EVA section 4
>>
>> !
>>
>> !Total system including H2O and H2
>>
>> !*******************************
>>
>> &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
>>
>> &END QS
>>
>> &END DFT
>>
>>
>>
>> The fourth FORCE_EVA section descripting how to calculate the total
>> system, including H2O and H2 molecular, energy with DFTB. Because this is
>> the total system, the REF_EMBED_SUBSYS .TRUE. is set.
>>
>>
>>
>> (6) Question six
>>
>> !*******************************
>>
>> !FORCE_EVA section 5
>>
>> !
>>
>> !Higher level calculation on subsys 2, the H2O
>>
>> !*******************************
>>
>> &DFT
>>
>> &QS
>>
>> HIGH_LEVEL_EMBED_SUBSYS .TRUE.
>>
>> &END QS
>>
>> &END DFT
>>
>>
>>
>> The fifth FORCE_EVA section descripting how to calculate the higher level
>> system, in this case H2, energy with PBE. The HIGH_LEVEL_EMBED_SUBSYS
>> .TRUE. should be set in this section.
>>
>>
>>
>>
>>
>> To avoid the grid influence I set the same grids for all the subsystem as
>> follow,
>>
>> &MGRID
>>
>> NGRIDS 5
>>
>> CUTOFF 600
>>
>> REL_CUTOFF 60
>>
>> &END MGRID
>>
>>
>>
>>
>>
>> But I still got the same error,
>>
>>
>> *******************************************************************************
>>
>> * ___
>> *
>>
>> * / \
>> *
>>
>> * [ABORT]
>> *
>>
>> * \___/ The pointer gto_basis_set is not associated
>> *
>>
>> * |
>> *
>>
>> * O/|
>> *
>>
>> * /| |
>> *
>>
>> * / \ aobasis/basis_set_types.F:791
>> *
>>
>>
>> *******************************************************************************
>>
>>
>>
>>
>>
>> What should I do next? I post my input file in the end of this,
>>
>>
>>
>> Regards,
>>
>> Linfeng
>>
>>
>> &GLOBAL
>>
>> PROJECT h2o_h2_dftb_pbe_DFET
>> PRINT_LEVEL HIGH
>> RUN_TYPE ENERGY
>> &END GLOBAL
>>
>> &MULTIPLE_FORCE_EVALS
>> FORCE_EVAL_ORDER 2 3 4 5
>> MULTIPLE_SUBSYS T
>> &END MULTIPLE_FORCE_EVALS
>>
>>
>> !*******************************
>> !FORCE_EVA section 1
>> !
>> !mapping the fragments
>> !*******************************
>> &FORCE_EVAL
>>
>> METHOD EMBED
>>
>> !Select DFET or DMFET. Default value: DFET
>> &EMBED DFET
>> 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
>>
>> &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 2
>> !
>> !Subsys 1 the H2O molecular
>> !*******************************
>> &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
>>
>> &END SUBSYS
>>
>> &DFT
>> &QS
>>
>> METHOD DFTB
>> &DFTB
>> SELF_CONSISTENT T
>> &PARAMETER
>> PARAM_FILE_PATH DFTB/scc
>> PARAM_FILE_NAME scc_parameter
>> UFF_FORCE_FIELD ../uff_table
>> &END PARAMETER
>> &END DFTB
>>
>> &END QS
>>
>> &POISSON
>> &EWALD
>> EWALD_TYPE SPME
>> GMAX 25
>> &END EWALD
>> POISSON_SOLVER ANALYTIC
>> &END POISSON
>>
>> &MGRID
>> NGRIDS 5
>> CUTOFF 600
>> REL_CUTOFF 60
>> &END MGRID
>>
>>
>> &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 3
>> !
>> !Subsys 2 the H2 molecular
>> !*******************************
>> &FORCE_EVAL
>>
>> METHOD Quickstep
>>
>> &SUBSYS
>>
>> &CELL
>> ABC [angstrom] 5.000 5.000 5.000
>> &END CELL
>>
>>
>> &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 T
>> &PARAMETER
>> PARAM_FILE_PATH DFTB/scc
>> PARAM_FILE_NAME scc_parameter
>> UFF_FORCE_FIELD ../uff_table
>> &END PARAMETER
>> &END DFTB
>>
>> &END QS
>>
>> &POISSON
>> &EWALD
>> EWALD_TYPE SPME
>> GMAX 25
>> &END EWALD
>> POISSON_SOLVER ANALYTIC
>> &END POISSON
>>
>> &MGRID
>> NGRIDS 5
>> CUTOFF 600
>> REL_CUTOFF 60
>> &END MGRID
>>
>> &SCF
>> MAX_SCF 100
>>
>> &OT
>> PRECONDITIONER FULL_SINGLE_INVERSE
>> MINIMIZER DIIS
>> &END OT
>>
>> &END SCF
>>
>> &END DFT
>>
>> STRESS_TENSOR ANALYTICAL
>>
>>
>> &END FORCE_EVAL
>>
>>
>>
>> !*******************************
>> !FORCE_EVA section 4
>> !
>> !Total system including H2O and H2
>> !*******************************
>> &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
>>
>> &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 T
>> &PARAMETER
>> PARAM_FILE_PATH DFTB/scc
>> PARAM_FILE_NAME scc_parameter
>> UFF_FORCE_FIELD ../uff_table
>> &END PARAMETER
>> &END DFTB
>>
>> &END QS
>>
>> &POISSON
>> &EWALD
>> EWALD_TYPE SPME
>> GMAX 25
>> &END EWALD
>> POISSON_SOLVER ANALYTIC
>> &END POISSON
>>
>> &MGRID
>> NGRIDS 5
>> CUTOFF 600
>> REL_CUTOFF 60
>> &END MGRID
>>
>> &SCF
>> MAX_SCF 100
>>
>> &OT
>> PRECONDITIONER FULL_SINGLE_INVERSE
>> MINIMIZER DIIS
>> &END OT
>>
>> &END SCF
>>
>> &END DFT
>>
>> STRESS_TENSOR ANALYTICAL
>>
>> &END FORCE_EVAL
>>
>>
>>
>>
>> !*******************************
>> !FORCE_EVA section 5
>> !
>> !Higher level calculation on subsys 2, the H2O
>> !*******************************
>>
>> &FORCE_EVAL
>> METHOD Quickstep
>>
>> &DFT
>> BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
>> POTENTIAL_FILE_NAME HF_POTENTIALS
>>
>>
>> &QS
>> HIGH_LEVEL_EMBED_SUBSYS .TRUE.
>>
>> METHOD GPW
>> EPS_DEFAULT 1.0E-15
>> EPS_PGF_ORB 1.0E-30
>> &END QS
>>
>> &SCF
>> MAX_SCF 100
>>
>> &OT
>> PRECONDITIONER FULL_SINGLE_INVERSE
>> MINIMIZER DIIS
>> &END OT
>>
>> &END SCF
>>
>> &XC
>> &XC_FUNCTIONAL PBE
>> &END XC_FUNCTIONAL
>> &END XC
>>
>> &POISSON
>> &EWALD
>> EWALD_TYPE SPME
>> GMAX 25
>> &END EWALD
>> POISSON_SOLVER ANALYTIC
>> &END POISSON
>>
>> &MGRID
>> NGRIDS 5
>> CUTOFF 600
>> REL_CUTOFF 60
>> &END MGRID
>>
>> &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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