Sorry for the mistake. <br />I mentioned, '<span>But S atoms should have +ve charge</span>,' but it was 'S atoms should have -ve charge.'<div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, January 18, 2023 at 12:34:41 PM UTC+5:30 Vikash Khokhar wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://pradeepresearch.org/&source=gmail&ust=1674111899294000&usg=AOvVaw3Ij2_MP1itj7ZpfIsvqDiL">pradeepresearch.org</a> </div></div></div></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ee7e4491-ca95-4627-a95e-55dbd921248an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ee7e4491-ca95-4627-a95e-55dbd921248an%40googlegroups.com</a>.<br />