It seems like your structure is metallic since you are using smearing and added mos. In which case, you shouldn't be using OT or other minimization methods. Only use diagonalization. Also, if the structure is blowing up, make sure it is charge neutral. <br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, February 11, 2025 at 12:19:25 AM UTC-7 Rishikanta Mayengbam 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 users,<div><br></div><div>After the geometry optimization with OT method, the surface layers of the perovskite slab become so weird, some atoms of the molecule break and move far upwards. </div><div><br></div><div>So, I tried with the standard diagonalization. But after several steps, I stopped the geometry optimization in the mid-way because the structure changed in the similar fashion as above. </div><div>I have no idea what is going wrong here.</div><div><br></div><div>Can someone suggest something? </div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 6, 2025 at 4:34:05 PM UTC+8 Rishikanta Mayengbam 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"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:arial,sans-serif"></div><div class="gmail_default"><div class="gmail_default"><font face="arial, sans-serif">Dear Prof. Marcella,</font></div><div class="gmail_default"><font face="arial, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, sans-serif">Thank you for your suggestion! I tried applying smearing to the occupation numbers and reducing the alpha parameter in the density mixing, and it worked wonderfully. The convergence has improved significantly, and the calculations are now much more stable.</font></div><div class="gmail_default">The OT method resulted in a weird optimized structure. </div><div class="gmail_default"><br></div><div class="gmail_default"><br></div></div></div></div><br><div class="gmail_quote"></div></div><div dir="ltr"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Feb 1, 2025 at 2:41 PM Rishikanta Mayengbam <<a rel="nofollow">rishikant...@gmail.com</a>> wrote:<br></div></div></div><div dir="ltr"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thanks for the response. <div><br></div><div>It was not able to converge even within 4000 steps. So, I tried many things, loosening the convergence criteria, changing cut-off and relative cut offs, etc. I haven't tried with the smearing, but have tried reducing the mixing alpha parameter. <div><div>Finally, I used CG Minimiser as follows and it's converging. Is this approach correct?</div><div><br></div><div>&GLOBAL</div><div> PRINT_LEVEL MEDIUM<br> PROJECT_NAME CsPb_Br3_TmPyPB_OPT<br> RUN_TYPE GEO_OPT<br> EXTENDED_FFT_LENGTHS T<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD QS<br> &DFT<br> UKS .FALSE. <br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL <br> &MGRID<br> NGRIDS 4<br> CUTOFF 500<br> REL_CUTOFF 50<br> &END MGRID<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.000E-12<br> &END QS<br> &POISSON<br> PERIODIC XZ<br> PSOLVER MT<br> &END POISSON<br> &SCF<br> EPS_SCF 1.0E-6<br> SCF_GUESS RESTART<br> MAX_SCF 5000<br> &OT<br> MINIMIZER CG<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> &END OT<br> &OUTER_SCF <br> MAX_SCF 500<br> EPS_SCF 1.0E-5<br> &END OUTER_SCF<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL<br> &PBE<br> &END PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL <br> &PAIR_POTENTIAL<br> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL PBE<br> R_CUTOFF [angstrom] 16<br> &END<br> &END VDW_POTENTIAL<br> &END XC<br> &PRINT<br> &MULLIKEN OFF<br> &END<br> &HIRSHFELD OFF<br> &END<br> &END PRINT<br> &END DFT<br> &SUBSYS<br> &CELL<br> A 24.8975601196000014 0.0000000000000000 0.0000000000000000<br> B 0.0000000000000000 55.6124382018999981 0.0000000000000000<br> C 0.0000000000000000 0.0000000000000000 24.9615383147999985<br> PERIODIC XZ<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME CsBr-TmPyPB.xyz<br> COORD_FILE_FORMAT XYZ<br> &END<br> &KIND Cs<br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q9 <br> &END KIND<br> &KIND Pb<br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND Br <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q7<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND H<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br>&MOTION<br> &GEO_OPT<br> OPTIMIZER LBFGS<br> MAX_ITER 1000<br> MAX_DR [bohr] 0.002<br> MAX_FORCE [hartree*bohr^-1] 3.000E-4<br> RMS_DR [bohr] 0.002<br> RMS_FORCE [hartree*bohr^-1] 3.000E-4<br> &END GEO_OPT<br><br> &CONSTRAINT<br> &FIXED_ATOMS<br> LIST 1 2 3 4 5 6 ...........<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br><br> &PRINT<br> &TRAJECTORY<br> &EACH<br> GEO_OPT 5<br> &END EACH<br> FORMAT XYZ<br> &END TRAJECTORY<br> &VELOCITIES OFF <br> &END VELOCITIES<br> &FORCES ON <br> &END FORCES<br> &RESTART<br> BACKUP_COPIES 1<br> &EACH<br> GEO_OPT 10<br> &END EACH<br> &END RESTART<br> &END PRINT<br>&END MOTION</div><div><br></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 31, 2025 at 8:31:44 PM UTC+8 Marcella Iannuzzi 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 ...<div><br></div><div>How bad is the convergence? You might need smearing of the occupation number and a smaller alpha parameter in the density mixing. </div><div>Regards</div><div>marcella <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, January 30, 2025 at 5:24:09 PM UTC+1 <a rel="nofollow">rishikant...@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"><div><p><strong>Dear CP2K Users,</strong></p><p>I am running a <strong>geometry optimization for a molecule adsorption system with vacuum along the y-axis</strong>, but I am struggling to achieve <strong>electronic SCF convergence even after 1000 iterations</strong>. I would appreciate any suggestions on improving the convergence.</p><p>Below is my input script:</p></div>&GLOBAL<br> PRINT_LEVEL MEDIUM<br> PROJECT_NAME mol_absorp_OPT<br> RUN_TYPE GEO_OPT<br> EXTENDED_FFT_LENGTHS T<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD QS<br> &DFT<br> UKS .FALSE. <br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL <br> &MGRID<br> NGRIDS 4<br> CUTOFF 600<br> REL_CUTOFF 60<br> &END MGRID<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.000E-12<br> &END QS<br> &POISSON<br> PERIODIC XZ<br> PSOLVER MT<br> &END POISSON<br> &SCF<br> &DIAGONALIZATION ON<br> &END DIAGONALIZATION<br> &MIXING<br> ALPHA 0.5<br> METHOD PULAY_MIXING<br> NBROYDEN 8<br> &END MIXING<br> EPS_SCF 1.0E-5<br> SCF_GUESS ATOMIC<br> MAX_SCF 5000<br> ADDED_MOS 100<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL<br> &PBE<br> &END PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL <br> &PAIR_POTENTIAL<br> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL PBE<br> R_CUTOFF [angstrom] 16<br> &END<br> &END VDW_POTENTIAL<br> &END XC<br> &PRINT<br> &MULLIKEN OFF<br> &END<br> &HIRSHFELD OFF<br> &END<br> &END PRINT<br> &END DFT<br> &SUBSYS<br> &CELL<br> A 24.8975601196000014 0.0000000000000000 0.0000000000000000<br> B 0.0000000000000000 55.6124382018999981 0.0000000000000000<br> C 0.0000000000000000 0.0000000000000000 24.9615383147999985<br> PERIODIC XZ<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME ABC.xyz<br> COORD_FILE_FORMAT XYZ<br> &END<br> &KIND Cs<br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q9 <br> &END KIND<br> &KIND Pb<br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND Br <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q7<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND H<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br>&MOTION<br> &GEO_OPT<br> OPTIMIZER BFGS<br> MAX_ITER 500<br> MAX_DR [bohr] 0.01<br> MAX_FORCE [hartree*bohr^-1] 0.01<br> RMS_DR [bohr] 0.01<br> RMS_FORCE [hartree*bohr^-1] 0.01<br> &END GEO_OPT<br><br> &CONSTRAINT<br> &FIXED_ATOMS<br> LIST 1 2 3 4 5 6 10 11 12 13 14 15 .........................<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br><br> &PRINT<br> &TRAJECTORY<br> &EACH<br> GEO_OPT 5<br> &END EACH<br> FORMAT XYZ<br> &END TRAJECTORY<br> &VELOCITIES OFF <br> &END VELOCITIES<br> &FORCES ON <br> &END FORCES<br> &RESTART<br> BACKUP_COPIES 1<br> &EACH<br> GEO_OPT 10<br> &END EACH<br> &END RESTART<br> &END PRINT<br>&END MOTION</blockquote></div></blockquote></div> <p></p></blockquote></div></div><div dir="ltr"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <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 rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/24aa87ce-f708-43fb-a7c7-59d7e068f636n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/24aa87ce-f708-43fb-a7c7-59d7e068f636n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1739379056051000&usg=AOvVaw1n6N7jFn8c9aKS52aPQ0Wn">https://groups.google.com/d/msgid/cp2k/24aa87ce-f708-43fb-a7c7-59d7e068f636n%40googlegroups.com</a>.<br> </blockquote></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">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/c92b3ea2-2843-4cd3-afd3-59f83eeeffben%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c92b3ea2-2843-4cd3-afd3-59f83eeeffben%40googlegroups.com</a>.<br />