[CP2K-user] How to mix DFTB and normal XC calculation?
Vladimir Rybkin
rybk... at gmail.com
Wed May 8 08:25:25 UTC 2019
Dear user,
a few points to mention:
1) this kind of embedding does not have a gradient, i.e. energy_force will
not generate meaningful results, even if runs through. It's only for
energies.
2) OPT_EMBED section in the 3rd FORCE_EVAL is not optional and must not be
commented out
3) DFTB has not been tested, but must be straightforward to implement.
Maybe it already works out of the box: should be tested bearing points 1)
and 2) in mind.
4) I will try it out one of these days.
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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