<div dir="ltr"><div>Good day, Vikash.</div><div>According to my knowledge and experience,</div><div>classification "wrong Mulliken" <br></div><div>does not sound right.</div><div><br></div><div>The Mulliken protocol is as described in literature.</div><div>There are many publications to report when it was very helpful and <br></div><div>when it did not bring numbers consistent with the experimental.</div><div><br></div><div>The approach by Robert Mulliken (I graduated from the lab which stemmed from his)</div><div>was discussed to contradict experimental anticipations when in systems with metals.</div><div>You have to explore literature on your own.</div><div><br></div><div>This does not mean that it would compute "wrong Mulliken".<br></div><div></div><div></div><div></div><div>There are other protocols with own benefits and lacks.</div><div><br></div><div>In general, computing one set of charges for a system does not have a strong value.</div><div>Instead, comparing how charges would change when you explore various relevant</div><div>systems using the same level of theory may be scientific.</div><div><br></div><div>You may try RESP as a complimentary approach.</div><div>Perhaps, the developers and other users would be kind enough</div><div>to update this reply if I made a mistake.<br></div><div><br></div><div>Victor <br></div><div><br></div><div> &PROPERTIES<br> &RESP<br> USE_REPEAT_METHOD <br> &SPHERE_SAMPLING<br> AUTO_VDW_RADII_TABLE UFF <br> AUTO_RMIN_SCALE 1.0<br> AUTO_RMAX_SCALE 10<br> &END<br> &PRINT<br> &RESP_CHARGES_TO_FILE<br> FILENAME resp.dat<br> &EACH<br> MD 1<br> &END EACH<br> &END RESP_CHARGES_TO_FILE<br> &END PRINT <br> &END RESP <br> &FIT_CHARGE<br> &END FIT_CHARGE<br> &END PROPERTIES<br>&END FORCE_EVAL</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jan 21, 2023 at 5:21 PM Vikash Khokhar <<a href="mailto:vikashkhokhar141@gmail.com">vikashkhokhar141@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Anybody please answer this question?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, January 18, 2023 at 12:39:06 PM UTC+5:30 Vikash Khokhar wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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:0px 0px 0px 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/" rel="nofollow" target="_blank">pradeepresearch.org</a> </div></div></div></div></blockquote></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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a 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