<html> <head> <meta http-equiv="Content-Type" content="text/html; charset=us-ascii"> <style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style> </head> <body dir="ltr"> <div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"> Hi Ednilsom,</div> <div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"> <br> </div> <div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0"> I notice that you are using the GPW method together with the all-electron 6-311++Gxx basis set for carbon and oxygen. GPW is designed to work with pseudo-potentials and corresponding basis sets. I suggest you switch to the <span style="font-family:monospace"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted1">DZVP-MOLOPT-SR-GTH</span></span> basis set for these two atomic kinds. If it is important to you that carbon and oxygen atoms be described at the all-electron level, then you should switch to the GAPW method and use the ALL potential for these atoms.</div> <div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0"> <br> </div> <div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0"> I am not sure that this will change the convergence rate of your geometry optimization.</div> <div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0"> <br> </div> <div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0"> Best,</div> <div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0"> Augustin<br> </div> <div id="appendonsend"></div> <hr style="display:inline-block;width:98%" tabindex="-1"> <div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Ednilsom Orestes <eorestes@gmail.com><br> <b>Sent:</b> Tuesday, November 29, 2022 3:27 PM<br> <b>To:</b> cp2k <cp2k@googlegroups.com><br> <b>Subject:</b> [CP2K:18112] GEO_OPT too long</font> <div> </div> </div> <div>Dear all, <div><br> </div> <div>I'm performing a simple GEO_OPT test of CO2 molecule on a small (27 atoms) Pt(111) slab, which are freezed, by the way. But, the optimization is taking too long and, in most of the steps, the energy did NOT decreased. <br> <br> </div> <div>What am I doing wrong and how to improve (actually normalize) the optimization time in this case? Thanks in advance.</div> <div><br> </div> <div>&GLOBAL<br> PROJECT Ptlibxc4<br> RUN_TYPE GEO_OPT<br> PRINT_LEVEL MEDIUM<br> &END GLOBAL<br> &FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> &SUBSYS<br> &CELL<br> A 8.313195 0.000000 0.000000<br> B 4.156600 7.199440 0.000000<br> C 0.000000 0.000000 47.000000<br> ALPHA_BETA_GAMMA 90.0 90.0 60.0<br> &END CELL<br> &COORD<br> </div> <div>Pt 8.3131998680 1.5998760605 0.2625664229<br> Pt 9.6987331793 3.9996901513 0.2625664229<br> Pt 2.7710666227 1.5998760605 0.2625664229<br> Pt 5.5421332453 1.5998760605 0.2625664229<br> Pt 4.1565999340 3.9996901513 0.2625664229<br> Pt 5.5421332453 6.3995042421 0.2625664229<br> Pt 6.9276665566 3.9996901513 0.2625664229<br> Pt 8.3131998680 6.3995042421 0.2625664229<br> Pt 11.0842664906 6.3995042421 0.2625664229<br> Pt 0.0000000000 0.0000000000 2.5251328458<br> Pt 5.5421332453 0.0000000000 2.5251328458<br> Pt 6.9276665566 2.3998140908 2.5251328458<br> Pt 2.7710666227 4.7996281816 2.5251328458<br> Pt 2.7710666227 0.0000000000 2.5251328458<br> Pt 4.1565999340 2.3998140908 2.5251328458<br> Pt 1.3855333113 2.3998140908 2.5251328458<br> Pt 5.5421332453 4.7996281816 2.5251328458<br> Pt 8.3131998680 4.7996281816 2.5251328458<br> Pt 6.9276665566 5.5995662119 4.7876992688<br> Pt 6.9276665566 0.7999380303 4.7876992688<br> Pt 4.1565999340 5.5995662119 4.7876992688<br> Pt 1.3855333113 0.7999380303 4.7876992688<br> Pt 4.1565999340 0.7999380303 4.7876992688<br> Pt 5.5421332453 3.1997521211 4.7876992688<br> Pt 8.3131998680 3.1997521211 4.7876992688<br> Pt 9.6987331793 5.5995662119 4.7876992688<br> Pt 2.7710666227 3.1997521211 4.7876992688<br> C 5.5398760357 3.1918740289 6.9058747884<br> O 5.4880348378 1.8992270578 7.3570952227<br> O 4.4466764893 3.8794527937 7.3633313274<br> &END COORD<br> &KIND Pt<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q18<br> POTENTIAL GTH-PBE-q18<br> &END KIND<br> </div> <div> &KIND C<br> BASIS_SET 6-311++Gxx<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND O<br> BASIS_SET 6-311++Gxx<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &END SUBSYS<br> &DFT<br> CHARGE 0<br> MULTIPLICITY 1<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL<br> BASIS_SET_FILE_NAME EMSL_BASIS_SETS<br> POTENTIAL_FILE_NAME POTENTIAL<br> &POISSON<br> PERIODIC XYZ<br> PSOLVER PERIODIC<br> &END POISSON<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.0E-12<br> &END QS<br> &MGRID<br> CUTOFF 1200<br> NGRIDS 4<br> REL_CUTOFF 100<br> &END MGRID<br> &KPOINTS<br> SCHEME MONKHORST-PACK 8 8 8<br> &END KPOINTS<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-06<br> MAX_SCF 300<br> </div> <div> ADDED_MOS 50<br> &OUTER_SCF<br> MAX_SCF 50<br> EPS_SCF 1.0E-6<br> &END OUTER_SCF<br> &DIAGONALIZATION<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.070<br> BETA 0.030<br> NBROYDEN 8<br> &END MIXING<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 300<br> &END SMEAR<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL<br> &LIBXC<br> FUNCTIONAL GGA_X_PBE<br> &END LIBXC<br> &LIBXC<br> FUNCTIONAL GGA_X_PBE<br> &END LIBXC<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 PBE<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> </div> <div> &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> OPTIMIZER BFGS<br> TYPE MINIMIZATION<br> &END GEO_OPT<br> &CONSTRAINT<br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX XYZ<br> LIST 1..27<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br> &END MOTION<br> </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/d875b9ed-28f4-452d-999b-f50868685365n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/d875b9ed-28f4-452d-999b-f50868685365n%40googlegroups.com</a>.<br> </div> </body> </html> <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/GV0P278MB0370002586E605C3A0871271D3129%40GV0P278MB0370.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/GV0P278MB0370002586E605C3A0871271D3129%40GV0P278MB0370.CHEP278.PROD.OUTLOOK.COM</a>.<br />