<div dir="ltr">Thank you so much Vladimir for your guidance! You have no idea how helpful your insights are in enabling me to make progress with my research. God bless you!<div><br></div><div>Best regards,</div><div>Megha</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 28, 2016 at 9:32 AM, Vladimir Rybkin <span dir="ltr"><<a href="mailto:rybk...@gmail.com" target="_blank">rybk...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Megha,<br><br>1) the geometry has practically converged after 5 step; you can change (relax) the optimization critiria: rms force, max_force ...<br><a href="https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/MOTION/GEO_OPT.html" target="_blank">https://manual.cp2k.org/cp2k-<wbr>3_0-branch/CP2K_INPUT/MOTION/<wbr>GEO_OPT.html</a><br>Then it will finishe sooner.<br><br>2) CP2K uses Cartesian coordinates, G03 uses internal coordinates. The latter is more efficient, especially for sloppy systems. It's no wonder the optimization takes so long. <br><br>3) Absolute energy difference is not a big issue. What should be really almost identical is the relative energies (barries, reaction energies, relative stabilities of the compounds etc.) <br><br>Yours,<br><br>Vladimir<br><br>четверг, 27 октября 2016 г., 23:21:30 UTC+2 пользователь Megha Anand написал:<div><div class="h5"><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you Vladimir for looking at my question. I have attached the *.xyz file.<br><br>On Thursday, October 27, 2016 at 8:05:25 AM UTC-4, Vladimir Rybkin wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Megha,<br><br>.xyz file would also help.<br><br>Yours,<br><br>Vladimir<br><br>воскресенье, 23 октября 2016 г., 23:34:09 UTC+2 пользователь Megha Anand написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear CP2K lovers,<div><br></div><div>Please help me figure out what I doing wrong. I am using GAPW method (non-periodic) to perform geometry optimization on an iron complex. The starting geometry for the CP2K job was taken from G03 output and it took ~900 steps for the same geometry to converge. The final energy differs from G03 energy by almost 0.1a.u.</div><div><br></div><div>Since there could be so many variables in my input that could be contributing to the problem, I am lost as to where to start from. Experts please help me with your suggestions so that I can settle down with starting conditions for my system in this project. I took inputs from different discussions on this group to create the input but it does not seem to be working for my system. </div><div><br></div><div>I have attached the input and output file. Thank you so much for your help and time - Megha</div><div><br></div><div><div><font size="1" color="#38761d">&GLOBAL</font></div><div><font size="1" color="#38761d"> PROJECT fe3-3w-2oh-cis+_3</font></div><div><font size="1" color="#38761d"> RUN_TYPE GEO_OPT</font></div><div><font size="1" color="#38761d"> PRINT_LEVEL LOW</font></div><div><font size="1" color="#38761d"> WALLTIME 86400</font></div><div><font size="1" color="#38761d">&END GLOBAL</font></div><div><font size="1" color="#38761d"><br></font></div><div><font size="1" color="#38761d">&FORCE_EVAL</font></div><div><font size="1" color="#38761d"> METHOD Quickstep</font></div><div><font size="1" color="#38761d"> &DFT</font></div><div><font size="1" color="#38761d"> BASIS_SET_FILE_NAME /share/apps/cp2k/cp2k/tests/QS<wbr>/EMSL_BASIS_SETS</font></div><div><font size="1" color="#38761d"> POTENTIAL_FILE_NAME /share/apps/cp2k_libxc/cp2k/te<wbr>sts/QS/POTENTIAL</font></div><div><font size="1" color="#38761d"> CHARGE 1</font></div><div><font size="1" color="#38761d"> MULTIPLICITY 6</font></div><div><font size="1" color="#38761d"> UKS T</font></div><div><font size="1" color="#38761d"><br></font></div><div><font size="1" color="#38761d"> &MGRID</font></div><div><font size="1" color="#38761d"> CUTOFF 200</font></div><div><font size="1" color="#38761d"> REL_CUTOFF 50</font></div><div><font size="1" color="#38761d"> &END MGRID</font></div><div><font size="1" color="#38761d"><br></font></div><div><font size="1" color="#38761d"> &QS</font></div><div><font size="1" color="#38761d"> METHOD GAPW</font></div><div><font size="1" color="#38761d"> EPS_DEFAULT 1.0E-12</font></div><div><font size="1" color="#38761d"> MAP_CONSISTENT TRUE</font></div><div><font size="1" color="#38761d"> EXTRAPOLATION ASPC</font></div><div><font size="1" color="#38761d"> EXTRAPOLATION_ORDER 3</font></div><div><font size="1" color="#38761d"> &END QS</font></div><div><font size="1" color="#38761d"><br></font></div><div><font size="1" color="#38761d"> &SCF</font></div><div><font size="1" color="#38761d"> MAX_SCF 10</font></div><div><font size="1" color="#38761d"> SCF_GUESS ATOMIC</font></div><div><font size="1" color="#38761d"> EPS_SCF 1.0E-6</font></div><div><font size="1" color="#38761d"> &OT ON</font></div><div><font size="1" color="#38761d"> MINIMIZER DIIS</font></div><div><font size="1" color="#38761d"> PRECONDITIONER FULL_ALL</font></div><div><font size="1" color="#38761d"> ENERGY_GAP 0.001</font></div><div><font size="1" color="#38761d"> &END OT</font></div><div><font size="1" color="#38761d"><br></font></div><div><font size="1" color="#38761d"> &OUTER_SCF</font></div><div><font size="1" color="#38761d"> EPS_SCF 1.0E-5</font></div><div><font size="1" color="#38761d"> MAX_SCF 15</font></div><div><font size="1" color="#38761d"> &END OUTER_SCF</font></div><div><font size="1" color="#38761d"> &END SCF</font></div><div><font size="1" color="#38761d"> &XC</font></div><div><font size="1" color="#38761d"> &XC_FUNCTIONAL PBE</font></div><div><font size="1" color="#38761d"> &END XC_FUNCTIONAL</font></div><div><font size="1" color="#38761d"> &END XC</font></div><div><font size="1" color="#38761d"> &POISSON</font></div><div><font size="1" color="#38761d"> PERIODIC NONE</font></div><div><font size="1" color="#38761d"> POISSON_SOLVER MT</font></div><div><font size="1" color="#38761d"> &MT</font></div><div><font size="1" color="#38761d"> ALPHA 7.0</font></div><div><font size="1" color="#38761d"> REL_CUTOFF 2.0</font></div><div><font size="1" color="#38761d"> &END MT</font></div><div><font size="1" color="#38761d"> &END POISSON</font></div><div><font size="1" color="#38761d"> &PRINT</font></div><div><font size="1" color="#38761d"> &E_DENSITY_CUBE</font></div><div><font size="1" color="#38761d"> FILENAME ./test</font></div><div><font size="1" color="#38761d"> &END</font></div><div><font size="1" color="#38761d"> &TOT_DENSITY_CUBE</font></div><div><font size="1" color="#38761d"> FILENAME ./test_tot</font></div><div><font size="1" color="#38761d"> &END</font></div><div><font size="1" color="#38761d"> &END PRINT</font></div><div><font size="1" color="#38761d"> &END DFT</font></div><div><font size="1" color="#38761d"> &SUBSYS</font></div><div><font size="1" color="#38761d"> &CELL</font></div><div><font size="1" color="#38761d"> ABC 30.00 30.00 30.00</font></div><div><font size="1" color="#38761d"> PERIODIC NONE</font></div><div><font size="1" color="#38761d"> &END CELL</font></div><div><font size="1" color="#38761d"> &COORD</font></div><div><font size="1" color="#38761d"> Fe 14.9401246767 15.1730170871 14.3555002843</font></div><div><font size="1" color="#38761d"> O 15.0596344159 16.<a href="tel:9375282790" value="+19375282790" target="_blank">9375282790</a> 13.2975453974</font></div><div><font size="1" color="#38761d"> H 14.<a href="tel:2538678680" value="+12538678680" target="_blank">2538678680</a> 17.<a href="tel:4507795693" value="+14507795693" target="_blank">4507795693</a> 13.0956155106</font></div><div><font size="1" color="#38761d"> O 14.9453553252 13.1927626321 13.<a href="tel:4194819910" value="+14194819910" target="_blank">4194819910</a></font></div><div><font size="1" color="#38761d"> H 15.<a href="tel:2843021499" value="+12843021499" target="_blank">2843021499</a> 12.<a href="tel:4108541291" value="+14108541291" target="_blank">4108541291</a> 13.8987295398</font></div><div><font size="1" color="#38761d"> O 17.0510615103 15.1758350735 13.8809994066</font></div><div><font size="1" color="#38761d"> H 17.4911849711 14.<a href="tel:6195675836" value="+16195675836" target="_blank">6195675836</a> 13.<a href="tel:2096008254" value="+12096008254" target="_blank">2096008254</a></font></div><div><font size="1" color="#38761d"> O 13.1717319321 15.0601396151 14.<a href="tel:2257170309" value="+12257170309" target="_blank">2257170309</a></font></div><div><font size="1" color="#38761d"> H 12.5061415142 15.1689270656 14.9281003482</font></div><div><font size="1" color="#38761d"> O 15.5436038502 15.1772185519 16.0226634710</font></div><div><font size="1" color="#38761d"> H 15.0556045457 15.2777287347 16.8590316379</font></div><div><font size="1" color="#38761d"> H 17.<a href="tel:5187009092" value="+15187009092" target="_blank">5187009092</a> 15.0566722014 14.<a href="tel:7328323963" value="+17328323963" target="_blank">7328323963</a></font></div><div><font size="1" color="#38761d"> H 13.9828597805 13.0516518317 13.2933983562</font></div><div><font size="1" color="#38761d"> H 15.<a href="tel:8433357996" value="+18433357996" target="_blank">8433357996</a> 17.5198182449 13.2734036704</font></div><div><font size="1" color="#38761d"> &END COORD</font></div><div><font size="1" color="#38761d"><br></font></div><div><font size="1" color="#38761d"> &TOPOLOGY</font></div><div><font size="1" color="#38761d"> &CENTER_COORDINATES</font></div><div><font size="1" color="#38761d"> &END</font></div><div><font size="1" color="#38761d"> &END TOPOLOGY</font></div><div><font size="1" color="#38761d"> &KIND H</font></div><div><font size="1" color="#38761d"> BASIS_SET 6-31G**</font></div><div><font size="1" color="#38761d"> POTENTIAL ALL</font></div><div><font size="1" color="#38761d"> &END KIND</font></div><div><font size="1" color="#38761d"> &KIND O</font></div><div><font size="1" color="#38761d"> BASIS_SET 6-31G**</font></div><div><font size="1" color="#38761d"> POTENTIAL ALL</font></div><div><font size="1" color="#38761d"> &END KIND</font></div><div><font size="1" color="#38761d"> &KIND Fe</font></div><div><font size="1" color="#38761d"> BASIS_SET 6-31G**</font></div><div><font size="1" color="#38761d"> POTENTIAL ALL</font></div><div><font size="1" color="#38761d"> &END KIND</font></div><div><font size="1" color="#38761d"> &END SUBSYS</font></div><div><font size="1" color="#38761d">&END FORCE_EVAL</font></div><div><font size="1" color="#38761d">&MOTION</font></div><div><font size="1" color="#38761d"> &GEO_OPT</font></div><div><font size="1" color="#38761d"> TYPE MINIMIZATION</font></div><div><font size="1" color="#38761d"> OPTIMIZER CG</font></div><div><font size="1" color="#38761d"> MAX_ITER 2000</font></div><div><font size="1" color="#38761d"> RMS_DR 0.10E-04</font></div><div><font size="1" color="#38761d"> MAX_DR 0.30E-04</font></div><div><font size="1" color="#38761d"> RMS_FORCE 0.10E-04</font></div><div><font size="1" color="#38761d"> MAX_FORCE 0.30E-04</font></div><div><font size="1" color="#38761d"> &CG</font></div><div><font size="1" color="#38761d"> MAX_STEEP_STEPS 0</font></div><div><font size="1" color="#38761d"> &LINE_SEARCH</font></div><div><font size="1" color="#38761d"> TYPE 2PNT</font></div><div><font size="1" color="#38761d"> &2PNT</font></div><div><font size="1" color="#38761d"> MAX_ALLOWED_STEP 0.20</font></div><div><font size="1" color="#38761d"> &END</font></div><div><font size="1" color="#38761d"> &END</font></div><div><font size="1" color="#38761d"> &END CG</font></div><div><font size="1" color="#38761d"> &END GEO_OPT</font></div><div><font size="1" color="#38761d"> &PRINT</font></div><div><font size="1" color="#38761d"> &CELL HIGH</font></div><div><font size="1" color="#38761d"> &END CELL</font></div><div><font size="1" color="#38761d"> &STRUCTURE_DATA HIGH</font></div><div><font size="1" color="#38761d"> &END STRUCTURE_DATA</font></div><div><font size="1" color="#38761d"> &END PRINT</font></div><div><font size="1" color="#38761d">&END MOTION</font></div></div></div></blockquote></div></blockquote></div></blockquote></div></div></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/qgPVrYnJsZA/unsubscribe" target="_blank">https://groups.google.com/d/<wbr>topic/cp2k/qgPVrYnJsZA/<wbr>unsubscribe</a>.<br> To unsubscribe from 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