Hi CP2K community,<div><br /><div>I'm optimizing Au (111) 5 layers surface with aromatic thiols on the surface. </div><div>But the charge on S atoms is +ve, and the first and last layers of Au have -ve charge.</div><div>But S atoms should have +ve charge. </div><div><br /></div><div>Please suggest how I can get the correct charges.</div><div><br /></div><div>I have attached the Mulliken charges file and the coordinates file here, just in case you'd like to have a look.</div><div><br /></div><div>The input file is -</div><div>--------------------------------------------------------------------------------------------------------------------------------------------</div><div>&GLOBAL</div><div> PROJECT Au_2DMBT_tilt<br /> RUN_TYPE GEO_OPT<br /> PRINT_LEVEL MEDIUM<br />&END GLOBAL<br /><br />&MOTION<br /> &GEO_OPT<br /> TYPE MINIMIZATION<br /> OPTIMIZER BFGS<br /> MAX_DR 3.00E-03<br /> MAX_FORCE 4.50E-04<br /> RMS_DR 1.50E-03 <br /> RMS_FORCE 3.00E-04<br /> MAX_ITER 3000<br /> &END GEO_OPT<br /><br /> &CONSTRAINT<br /> &FIXED_ATOMS<br /> COMPONENTS_TO_FIX XYZ<br /> LIST 1..48 <br /> &END FIXED_ATOMS<br /> &END CONSTRAINT<br /><br />&END MOTION <br /><br />&FORCE_EVAL<br /> METHOD QS<br /><br /> &DFT<br /> BASIS_SET_FILE_NAME /home/spremkumar.iitm/vikash/cp2k_pot/BASIS_MOLOPT<br /> POTENTIAL_FILE_NAME /home/spremkumar.iitm/vikash/cp2k_pot/GTH_POTENTIALS<br /><br /> &QS<br /> METHOD GPW<br /> EXTRAPOLATION USE_GUESS<br /> EPS_DEFAULT 1.0E-10<br /> &END QS<br /><br /> &MGRID<br /> CUTOFF 500<br /> NGRIDS 4<br /> REL_CUTOFF 60<br /> &END MGRID<br /><br /> &SCF<br /> SCF_GUESS ATOMIC<br /> EPS_SCF 1.0E-05<br /> MAX_SCF 200<br /> ADDED_MOS 10<br /><br /> &DIAGONALIZATION T<br /> ALGORITHM STANDARD<br /> &END DIAGONALIZATION<br /> <br /> &SMEAR ON<br /> METHOD FERMI_DIRAC<br /> ELECTRONIC_TEMPERATURE [K] 300<br /> &END SMEAR<br /><br /> &MIXING T<br /> METHOD BROYDEN_MIXING<br /> ALPHA 0.4<br /> NBROYDEN 8<br /> &END MIXING<br /> &END SCF<br /><br /> &XC<br /> &XC_FUNCTIONAL PBE<br /> &END XC_FUNCTIONAL<br /><br /> &vdW_POTENTIAL<br /> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> PARAMETER_FILE_NAME /home/spremkumar.iitm/vikash/cp2k_pot/dftd3.dat<br /> TYPE DFTD3<br /> REFERENCE_FUNCTIONAL PBE<br /> R_CUTOFF 25.0<br /> &END PAIR_POTENTIAL<br /> &END vdW_POTENTIAL<br /> &END XC<br /><br /> &KPOINTS<br /> SCHEME MONKHORST-PACK 2 3 1<br /> FULL_GRID .TRUE.<br /> PARALLEL_GROUP_SIZE 0<br /> &END KPOINTS<br /><br /> &END DFT<br /><br /> &SUBSYS<br /> &CELL<br /> PERIODIC XYZ<br /> A 17.3099747000000015 0.0000000000000000 0.0000000000000000<br /> B 0.0000000000000000 9.9939184000000001 0.0000000000000000<br /> C 0.0000000000000000 0.0000000000000000 35.0000000000000000<br /> &END CELL<br /><br /> &COORD<br /> @INCLUDE Au_2DMBT_tilt.xyz<br /> &END COORD<br /><br /> &KIND Ag<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE<br /> &END KIND<br /> &KIND Au<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE<br /> &END KIND<br /> &KIND H<br /> BASIS_SET DZVP-MOLOPT-GTH<br /> POTENTIAL GTH-PBE<br /> &END KIND<br /> &KIND C<br /> BASIS_SET DZVP-MOLOPT-GTH<br /> POTENTIAL GTH-PBE<br /> &END KIND<br /> &KIND S<br /> BASIS_SET DZVP-MOLOPT-GTH<br /> POTENTIAL GTH-PBE<br /> &END KIND<br /><br /> &END SUBSYS<br /></div><div>--------------------------------------------------------------------------------------------------------------------------------------------</div><div><br /></div></div><div><div>Thank you</div><div><div dir="ltr"><div>Vikash Khokhar</div><div>Project Assistant</div><div>Pradeep research group, </div><div>DST Unit of Nanoscience & Thematic Unit of Excellence, </div><div>Department of Chemistry</div><div>Indian Institute of Technology Madras, Chennai, India<br /></div><div>Web: <a href="https://pradeepresearch.org/">pradeepresearch.org</a> </div></div></div></div>
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