[CP2K-user] How to mix DFTB and normal XC calculation?
ganli... at gmail.com
ganli... at gmail.com
Fri May 3 12:11:51 UTC 2019
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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