Dear CP2K users,<div><br></div><div>I am performing geometry optimizations for Pt slab (fcc111) with one hydroxyl (OH) radical on top. First, the cell optimization of bulk Pt (fcc111) is performed and successfully converged (Pt_cellopt.xyz). </div><div>However, when I put one OH radical on Pt 111 to perform geometry optimization, I observed a weird movement of the top Pt layers although the geo-optimization converged (attached: Pt111_oh.xyz). We fixed the bottom three layers, only allowing the top three layers to relax during optimization. You could see the movement of the top layers of Pt which significantly changes its lattice structure. </div><div>At this point, we doubt whether this output is reasonable. We are thinking that we may be missing something about the settings in the input file but we are running out of ideas.</div><div>The input and output files are attached (com.inp, com.out), the original coordinate file is also attached (oricoor_Ptoh.xyz). Any advice is welcome!</div><div>----------------------------------------------------------------------</div><div>Our input file is also written below for your convenience.</div><div><font size="2">&GLOBAL<br> PROJECT com_geo<br> RUN_TYPE GEO_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD QS<br> &SUBSYS<br> &CELL<br> ABC 10.608 9.653 23.866<br> SYMMETRY ORTHORHOMBIC <br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME ./oricoor_Ptoh.xyz<br> COORDINATE xyz<br> &END<br> &KIND Pt<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q18<br> &END KIND<br> &KIND H<br> BASIS_SET TZV2P-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &KIND O<br> BASIS_SET TZV2P-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br> POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br> LSD<br> MULTIPLICITY 2<br> &QS<br> EPS_DEFAULT 1.0E-12<br> &END QS<br> &MGRID<br> CUTOFF 400<br> NGRIDS 5<br> REL_CUTOFF 40<br> &END MGRID<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-06<br> MAX_SCF 200<br> ADDED_MOS 100<br> &OUTER_SCF<br> MAX_SCF 50<br> EPS_SCF 1.0E-6<br> &END<br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA 0.1<br> NBROYDEN 8<br> &END MIXING<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 500<br> &END SMEAR<br> &PRINT<br> &RESTART ON<br> &END RESTART<br> &END PRINT<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL<br> &LIBXC<br> FUNCTIONAL XC_GGA_X_PBE_R<br> &END<br> &LIBXC<br> FUNCTIONAL XC_GGA_C_PBE<br> &END<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> LONG_RANGE_CORRECTION<br> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL revPBE<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> &XC_GRID<br> XC_DERIV NN50_SMOOTH<br> &END XC_GRID<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br>&MOTION<br> &GEO_OPT<br> TYPE MINIMIZATION<br> MAX_DR 1.0E-03<br> MAX_FORCE 1.0E-03<br> RMS_DR 1.0E-03 <br> RMS_FORCE 1.0E-03<br> MAX_ITER 500<br> OPTIMIZER BFGS<br> &END GEO_OPT<br> &CONSTRAINT<br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX XYZ<br> LIST 1..48<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br>&END MOTION </font><br></div><div><font size="2">------------------------------------------------</font></div><div><font size="2">Below are some screenshots showing the weird movement of Pt layers during Geometry optimization.</font></div><div><font size="2"><img alt="before.png" data-iml="3046984.5" width="246px" height="197.679px" src="cid:bd5b96ee-be81-424b-9b58-319dc12db018"><img alt="after.png" data-iml="3279581.800000012" width="255px" height="197.092px" src="cid:a7e88780-b914-4d00-ba06-9a3ad41d9e28"><br></font></div><div><font size="2"><br></font></div><div><font size="2">Many thanks,</font></div><div><font size="2">Sincerely,</font></div><div><font size="2">Geng</font></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/6b0e9713-d4f8-4e14-8425-77c2fde8a6adn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6b0e9713-d4f8-4e14-8425-77c2fde8a6adn%40googlegroups.com</a>.<br />