[CP2K-user] How to mix DFTB and normal XC calculation?
linfeng gan
ganli... at gmail.com
Wed May 15 10:18:52 UTC 2019
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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