<div dir="ltr">Hello,<div><br></div><div>I'm trying to simulate a single carbon atom within an aluminum block using a solvation model for the aluminum. I can do this in a normal MD simulation, however to reduce computation time/cost I'd like to use a solvation model to reduce system size. Using the QS regtest-3 files as a starting point, I've created my own input file for my, now 5 atom (Al4C) system. I am finding that the bond lengths between my carbon and aluminum atoms go from something reasonable to over 5 A, and that GEO_OPT is still not complete. Any suggestions would be appreciated. I've attached the input, output, and trajectory files for your review. I've also paste the input below.</div><div><br></div><div>Best Regards,</div><div>Dev</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT SolvationAl4C</div><div> RUN_TYPE geo_opt</div><div> PRINT_LEVEL medium</div><div>&END GLOBAL</div><div><br></div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> # STRESS_TENSOR analytical</div><div> &DFT</div><div> BASIS_SET_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data/BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data/POTENTIAL</div><div> </div><div> &QS</div><div> METHOD GPW</div><div> EPS_DEFAULT 1.0E-10</div><div> EXTRAPOLATION ASPC</div><div> &END QS</div><div> </div><div> &MGRID</div><div> NGRIDS 4</div><div> CUTOFF [Ry] 600</div><div> REL_CUTOFF [Ry] 250</div><div> &RS_GRID</div><div> DISTRIBUTION_TYPE distributed</div><div> &END RS_GRID</div><div> &END MGRID</div><div><br></div><div> &SCCS ON</div><div> ALPHA [N*m^-1] 0.0</div><div> BETA [GPa] 1.3</div><div> DELTA_RHO 2.0E-5</div><div> DERIVATIVE_METHOD fft</div><div> DIELECTRIC_CONSTANT 80</div><div> EPS_SCCS 1.0E-3</div><div> GAMMA [mN/m] 0.0</div><div> EPS_SCF 0.0</div><div> MAX_ITER 100</div><div>! METHOD Andreussi</div><div> METHOD Fattebert-Gygi</div><div> MIXING 0.6</div><div> &ANDREUSSI</div><div> RHO_MAX 0.001</div><div> RHO_MIN 0.0001</div><div> &END ANDREUSSI</div><div> &FATTEBERT-GYGI</div><div> BETA 1.3</div><div> RHO_ZERO 0.00078</div><div> &END FATTEBERT-GYGI</div><div> &END SCCS</div><div> </div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> MAX_SCF 300</div><div> EPS_SCF 1.0E-3</div><div>! ADDED_MOS 200</div><div>! &DIAGONALIZATION</div><div>! ALGORITHM STANDARD</div><div>! &END DIAGONALIZATION</div><div>! &SMEAR TRUE</div><div>!<span style="white-space:pre"> </span> METHOD FERMI_DIRAC</div><div>!<span style="white-space:pre"> </span> ELECTRONIC_TEMPERATURE 300</div><div>! &END SMEAR</div><div>! &MIXING</div><div>! METHOD BROYDEN_MIXING</div><div>! ALPHA 0.1</div><div>! BETA 1.0</div><div>! NBROYDEN 8</div><div>! &END MIXING</div><div> &OT on</div><div> MINIMIZER DIIS</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> &END OT</div><div> &END SCF</div><div> </div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> </div><div> &PRINT</div><div> &PDOS</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> APPEND TRUE</div><div> &END PDOS</div><div> &SCCS ON</div><div> &EACH</div><div> GEO_OPT 10</div><div> &END EACH</div><div> &DENSITY_GRADIENT on</div><div> &EACH</div><div> GEO_OPT 10</div><div> &END EACH</div><div> APPEND</div><div> &END DENSITY_GRADIENT</div><div> &DIELECTRIC_FUNCTION on</div><div> &EACH</div><div> GEO_OPT 10</div><div> &END EACH</div><div> APPEND</div><div> &END DIELECTRIC_FUNCTION</div><div> &POLARISATION_POTENTIAL on</div><div> &EACH</div><div> GEO_OPT 10</div><div> &END EACH</div><div> APPEND</div><div> &END POLARISATION_POTENTIAL</div><div> &END SCCS</div><div> &END PRINT</div><div> </div><div> &END DFT</div><div> </div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 10 10 10</div><div> PERIODIC XYZ</div><div> MULTIPLE_UNIT_CELL 1 1 1</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME Al4C.xyz</div><div> COORD_FILE_FORMAT XYZ</div><div> MULTIPLE_UNIT_CELL 1 1 1</div><div> &END</div><div> &KIND C</div><div> ELEMENT C</div><div> BASIS_SET DZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND Al</div><div> ELEMENT Al</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q3</div><div> &END KIND</div><div> &END SUBSYS</div><div><br></div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div> &GEO_OPT</div><div> OPTIMIZER BFGS</div><div> MAX_ITER 100</div><div> &END GEO_OPT</div><div> &PRINT</div><div> &STRUCTURE_DATA</div><div> DISTANCE 1 2</div><div> DISTANCE 1 3</div><div> DISTANCE 1 4</div><div> DISTANCE 1 5</div><div> DISTANCE 2 3</div><div> DISTANCE 2 4</div><div> DISTANCE 2 5</div><div> DISTANCE 3 4</div><div> DISTANCE 3 5</div><div> DISTANCE 4 5</div><div> ANGLE 1 2 3</div><div> ANGLE 1 2 4</div><div> ANGLE 1 2 5</div><div> ANGLE 1 3 2</div><div> ANGLE 1 3 4</div><div> ANGLE 1 3 5</div><div> ANGLE 1 4 2</div><div> ANGLE 1 4 3</div><div> ANGLE 1 4 5</div><div> ANGLE 1 5 2</div><div> ANGLE 1 5 3</div><div> ANGLE 1 5 4</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END STRUCTURE_DATA</div><div> &TRAJECTORY</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END TRAJECTORY</div><div> &VELOCITIES</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END VELOCITIES</div><div> &FORCES</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END FORCES</div><div> &CELL</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END CELL</div><div> &RESTART</div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> &END RESTART</div><div> &END PRINT</div><div>&END MOTION</div></div><div><br></div></div>