I'm trying to optimize a small unit cell of Au(111) surface with ligands (BDT or DMBT) but I'm not getting the correct optimized geometry.<div>I'm using Cp2k 8.1 version. <div>I'm attaching the Input file here, please have a look and suggest to me what's wrong with my calculation. </div></div><div> </div><div>&GLOBAL PROJECT Au_64_2BDT RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &GEO_OPT TYPE MINIMIZATION OPTIMIZER BFGS MAX_DR 3.00E-03 MAX_FORCE 4.50E-04 RMS_DR 1.50E-03 RMS_FORCE 3.00E-04 MAX_ITER 3000 &END GEO_OPT &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 &END FIXED_ATOMS &END CONSTRAINT &END MOTION &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &QS METHOD GPW EXTRAPOLATION USE_GUESS EPS_DEFAULT 1.0E-10 &END QS &MGRID CUTOFF 350 NGRIDS 4 REL_CUTOFF 60 &END MGRID &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-05 MAX_SCF 200 ADDED_MOS 10 &OUTER_SCF EPS_SCF 1.0E-04 MAX_SCF 200 &END OUTER_SCF &DIAGONALIZATION T ALGORITHM STANDARD &END DIAGONALIZATION &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &MIXING T METHOD BROYDEN_MIXING ALPHA 0.4 NBROYDEN 8 &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE R_CUTOFF 25.0 &END PAIR_POTENTIAL &END vdW_POTENTIAL &END XC &KPOINTS SCHEME GAMMA 1 1 1 FULL_GRID .TRUE. PARALLEL_GROUP_SIZE 0 &END KPOINTS &END DFT &SUBSYS &CELL PERIODIC XYZ A 17.3099747000000015 0.0000000000000000 0.0000000000000000 B 0.0000000000000000 9.9939184000000001 0.0000000000000000 C 0.0000000000000000 0.0000000000000000 30.0000000000000000 &END CELL &COORD @INCLUDE Au_64_2BDT.xyz &END COORD &KIND Au BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE &END KIND &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE &END KIND &KIND S BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE &END KIND &END SUBSYS &END FORCE_EVAL </div><div> </div><div>I'm also attaching the input and output geometry pics. In the input 3rd layer of the gold surface is fixed and the above 2 layers optimize above each other(which breaks 111 symmetry) which is not expected.</div><div>I hope you understand my problem and I expect a solution, earliest possible. </div><div> </div><div>Regards </div><div>Vikash Khokhar</div><div>Indian Institute of Technology, Madras <img alt="Screenshot from 2022-11-28 18-24-10.png" data-iml="1684903.3999996185" width="477px" height="534px" src="cid:07752ffb-6fe0-44d6-be26-1f9823e1bcdc"><img alt="Screenshot from 2022-11-28 18-25-47.png" data-iml="1760010.8999996185" width="534px" height="510px" src="cid:52064332-07f9-4192-b023-0a28eb487e1b"></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d2cf7013-6a0f-46fd-a03a-038a262c6c26n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d2cf7013-6a0f-46fd-a03a-038a262c6c26n%40googlegroups.com</a>.