[CP2K-user] How to mix DFTB and normal XC calculation?
Vladimir Rybkin
rybk... at gmail.com
Wed May 15 11:51:27 UTC 2019
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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