[CP2K-user] How to mix DFTB and normal XC calculation?
Vladimir Rybkin
rybk... at gmail.com
Tue May 14 16:18:09 UTC 2019
Dear Linfeng
DFET works with DFTB (technically, no warranty for the result). I believe
there are some issues with your input. A few points:
1) It is important to use the same grids for all subsystems.
2) The first system is environment, the second (use &QS\CLUSTER_EMBED_SUBSYS
.TRUE.)
is the embedded cluster, the third is the total one (use &QS\REF_EMBED_SUBSYS
.TRUE.) and the forth is the cluster at a better level of theory (use
&QS\HIGH_LEVEL_EMBED_SUBSYS .TRUE.).
3) If you want MP2 in DFTB, then use DFTB for the first three and MP2 for
the last one. This means that the interaction between the subsystems is
consistent.
Yours,
Vladimir
пятница, 10 мая 2019 г., 4:29:25 UTC+2 пользователь linfeng gan написал:
>
> 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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