<div dir="ltr">Dear user,<div> </div><div>a few points to mention:</div><div> </div><div>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.</div><div> </div><div>2) OPT_EMBED section in the 3rd FORCE_EVAL is not optional and must not be commented out</div><div> </div><div>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. </div><div> </div><div>4) I will try it out one of these days.</div><div> </div><div>Yours,</div><div> </div><div>Vladimir пятница, 3 мая 2019 г., 14:11:51 UTC+2 пользователь ga...@gmail.com написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"> 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 </div></blockquote></div></div>