<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/<wbr>QS/EMSL_BASIS_SETS</font></div><div><font size="1" color="#38761d"> POTENTIAL_FILE_NAME /share/apps/cp2k_libxc/cp2k/<wbr>tests/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 16.9375282790 13.2975453974</font></div><div><font size="1" color="#38761d"> H 14.2538678680 17.4507795693 13.0956155106</font></div><div><font size="1" color="#38761d"> O 14.9453553252 13.1927626321 13.4194819910</font></div><div><font size="1" color="#38761d"> H 15.2843021499 12.4108541291 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 14.6195675836 13.2096008254</font></div><div><font size="1" color="#38761d"> O 13.1717319321 15.0601396151 14.2257170309</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 17.5187009092 15.0566722014 14.7328323963</font></div><div><font size="1" color="#38761d"> H 13.9828597805 13.0516518317 13.2933983562</font></div><div><font size="1" color="#38761d"> H 15.8433357996 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>