Hi everyone,<div><br></div><div>I would like to obtain the thermodynamic properties of a nanocrystal in water using CP2K and SCCS implicit solvation model. However, the calculation is taking too much time (6 days, 16 cores). </div><div>Any suggestions will be greatly appreciated. Here's my input file.</div><div><br></div><div><div> &GLOBAL</div><div> PRINT_LEVEL HIGH</div><div> PROJECT_NAME nacl</div><div> RUN_TYPE VIBRATIONAL_ANALYSIS</div><div> &END GLOBAL</div><div> &VIBRATIONAL_ANALYSIS</div><div><span style="white-space:pre"> </span>FULLY_PERIODIC F</div><div><span style="white-space:pre"> </span>THERMOCHEMISTRY T</div><div><span style="white-space:pre"> </span>NPROC_REP 16</div><div> &END VIBRATIONAL_ANALYSIS</div><div> &FORCE_EVAL</div><div> METHOD QS</div><div> #STRESS_TENSOR NUMERICAL</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ./GTH_POTENTIALS</div><div> WFN_RESTART_FILE_NAME nacl-RESTART.wfn</div><div> UKS T</div><div> ROKS F</div><div> #MULTIPLICITY 1</div><div> CHARGE 0</div><div> &SCF</div><div> MAX_SCF 1000</div><div> EPS_SCF 3.0000000000000001E-07</div><div> SCF_GUESS RESTART</div><div> &OT T</div><div><span style="white-space:pre"> </span> </div><div><span style="white-space:pre"> </span> MINIMIZER DIIS</div><div> #PRECONDITIONER FULL_SINGLE_INVERSE</div><div> ALGORITHM STRICT</div><div> #MINIMIZER CG</div><div> #LINESEARCH 2PNT</div><div> PRECONDITIONER FULL_ALL</div><div> #ENERGY_GAP 1.0000000000000000E-03</div><div> &END OT</div><div> &DIAGONALIZATION F</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &END SCF</div><div> &QS</div><div><span style="white-space:pre"> </span>METHOD GPW</div><div><span style="white-space:pre"> </span>EPS_DEFAULT 3.0000000000000000E-7</div><div><span style="white-space:pre"> </span> EXTRAPOLATION USE_GUESS</div><div> &END QS</div><div> &MGRID</div><div> NGRIDS 4</div><div> CUTOFF 5.0000000000000000E+02</div><div> REL_CUTOFF 8.0000000000000000E+01</div><div> &END MGRID</div><div> &XC</div><div> #DENSITY_CUTOFF 1.0000000000000000E-10</div><div> #GRADIENT_CUTOFF 1.0000000000000000E-10</div><div> #TAU_CUTOFF 1.0000000000000000E-10</div><div><span style="white-space:pre"> </span>&XC_FUNCTIONAL </div><div> &PBE</div><div> PARAMETRIZATION PBESOL</div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div> POTENTIAL_TYPE PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> R_CUTOFF 1.2000000000000000E+01</div><div> TYPE DFTD3</div><div> PARAMETER_FILE_NAME ./dftd3.dat</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM T</div><div> LONG_RANGE_CORRECTION T</div><div> VERBOSE_OUTPUT T</div><div> &END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div><span style="white-space:pre"> </span>#&KPOINTSep</div><div> # SCHEME MONKHORST-PACK 2 2 2</div><div> # SYMMETRY OFF</div><div> # WAVEFUNCTIONS REAL</div><div> # FULL_GRID .TRUE.</div><div> # PARALLEL_GROUP_SIZE 0</div><div> <span style="white-space:pre"> </span>#&END KPOINTS</div><div><span style="white-space:pre"> </span>&SCCS on</div><div> DIELECTRIC_CONSTANT 78.4</div><div> EPS_SCF 1.0e-3</div><div> EPS_SCCS 3.0E-6</div><div> #GAMMA 29.29</div><div> #DERIVATIVE_METHOD CD5</div><div> MAX_ITER 150</div><div> METHOD ANDREUSSI</div><div> &ANDREUSSI</div><div> # RHO_MAX 1.0e-4</div><div> # RHO_MIN 1.0e-5</div><div> &END ANDREUSSI</div><div># #METHOD FATTEBERT-GYGI</div><div># # &FATTEBERT-GYGI</div><div># # BETA 1.3</div><div># # RHO_ZERO 7.8E-4</div><div># #&END FATTEBERT-GYGI</div><div> #MIXING 0.6</div><div> &END SCCS</div><div> &PRINT</div><div><span style="white-space:pre"> </span> &SCCS on</div><div> &EACH</div><div> QS_SCF 1</div><div> &END EACH</div><div> &END SCCS</div><div> &MULLIKEN SILENT</div><div> FILENAME mulliken.out</div><div> &END MULLIKEN</div><div> &END PRINT</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div><span style="white-space:pre"> </span>ABC 50 50 50 </div><div><span style="white-space:pre"> </span>#PERIODIC XYZ</div><div><span style="white-space:pre"> </span>PERIODIC NONE</div><div><span style="white-space:pre"> </span>#MULTIPLE_UNIT_CELL 1 2 1</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME coord.xyz</div><div> COORDINATE XYZ</div><div> CONN_FILE_FORMAT OFF</div><div> #MULTIPLE_UNIT_CELL 1 2 1</div><div> &CENTER_COORDINATES</div><div> &END</div><div> &END TOPOLOGY</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q1</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET DZVP-MOLOPT-GTH-q5</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q6</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q4</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND Zr</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q12</div><div> POTENTIAL GTH-PADE-q12 </div><div> &END KIND</div><div><span style="white-space:pre"> </span> &KIND Cl</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q7</div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div><span style="white-space:pre"> </span>&KIND Na</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &END SUBSYS</div><div> &END FORCE_EVAL</div></div>