<div dir="ltr">To add up some thing: I think that is because of the slow convergence of the SCF.<div>The interesting point is that with 48 atoms in my supercell, SCF converged in less than one hour! but now with 192 atoms, it takes more than a week (even more!, because it hasn't converged yet!)<br><br>On Monday, March 13, 2017 at 11:57:14 AM UTC+1, Amin wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Thank you very much for your swift reply.<div>I am replicating a calculation that has been done previously by VASP. at first I tried to calculate adsorption energy with 48 atoms in my supercell, but there was a major difference between my results and the previous one. </div><div>Then I modified my structure to include more atoms. I'll try to apply your suggestions but I also attach my complete input file in case that it might help to give a better perspective. </div><div>-Because of this point that calculation stopped after reaching the wall-time, I set the new input file to use the Restart wave-function. But I'm not sure that it's been done correctly! Sorry if my questions are so rudimentary! <br></div><div>I sincerely appreciate your time and considerations.<br></div><div><br></div><div><div>&GLOBAL</div><div> PROJECT Chemisorption-newconf</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL LOW</div><div> EXTENDED_FFT_LENGTHS</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep </div><div> &DFT</div><div> WFN_RESTART_FILE_NAME Chemisorption-newconf-RESTART.<wbr>wfn </div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> LSD</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div><span style="white-space:pre"> </span>CUTOFF 800</div><div><span style="white-space:pre"> </span>REL_CUTOFF 60</div><div> &END MGRID</div><div> &QS</div><div><span style="white-space:pre"> </span>METHOD GPW</div><div><span style="white-space:pre"> </span>EPS_DEFAULT 1.0E-12</div><div> &END QS</div><div> &POISSON</div><div><span style="white-space:pre"> </span>PERIODIC XYZ</div><div> &END POISSON</div><div> &SCF </div><div> SCF_GUESS RESTART</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 100</div><div> &OT</div><div><span style="white-space:pre"> </span>PRECONDITIONER FULL_ALL</div><div><span style="white-space:pre"> </span>MINIMIZER CG</div><div> &END OT</div><div> &OUTER_SCF</div><div><span style="white-space:pre"> </span>MAX_SCF 20</div><div><span style="white-space:pre"> </span>EPS_SCF 1.0E-6</div><div> &END OUTER_SCF</div><div> &END SCF</div><div> &XC </div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div><span style="white-space:pre"> </span>DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div><span style="white-space:pre"> </span>&PAIR_POTENTIAL</div><div><span style="white-space:pre"> </span>TYPE DFTD3(BJ)</div><div><span style="white-space:pre"> </span>REFERENCE_FUNCTIONAL PBE</div><div><span style="white-space:pre"> </span>CALCULATE_C9_TERM .FALSE.</div><div><span style="white-space:pre"> </span>PARAMETER_FILE_NAME dftd3.dat</div><div><span style="white-space:pre"> </span>R_CUTOFF 15.0</div><div><span style="white-space:pre"> </span>&END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC 15.138 15.138 30.0000</div><div> PERIODIC XYZ </div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_FORMAT XYZ</div><div> COORD_FILE_NAME ./Anatase001-192.xyz</div><div> &END</div><div> &KIND C</div><div> ELEMENT C</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND </div><div> &KIND Ti</div><div> ELEMENT Ti</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q12</div><div> &END KIND</div><div> &KIND O</div><div> ELEMENT O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &END SUBSYS</div><div> &PRINT</div><div><span style="white-space:pre"> </span>&TOTAL_NUMBERS ON</div><div><span style="white-space:pre"> </span>&END TOTAL_NUMBERS</div><div> &END PRINT</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div><span style="white-space:pre"> </span>&GEO_OPT</div><div><span style="white-space:pre"> </span> OPTIMIZER BFGS</div><div><span style="white-space:pre"> </span> MAX_FORCE 4.50000000E-004</div><div><span style="white-space:pre"> </span>&END</div><div><span style="white-space:pre"> </span>&CONSTRAINT</div><div><span style="white-space:pre"> </span> &FIXED_ATOMS</div><div><span style="white-space:pre"> </span>LIST 0..95</div><div><span style="white-space:pre"> </span> &END FIXED_ATOMS</div><div><span style="white-space:pre"> </span>&END CONSTRAINT</div><div>&END MOTION</div></div><div><br>On Monday, March 13, 2017 at 11:35:58 AM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi <br> <br>is your 'long' simulation time caused by: <br> <br>- slow convergence of geometry optimization <br>- slow convergence of SCF <br>- high CPU time per SCF cycle? <br> <br>To improve CPU time per SCF I would suggest (guessing without <br>knowing your full input) <br>- use only MOLOPT-SR basis sets <br>- reduce EPS_DEFAULT to 1.e-10 <br>- Preconditioner -> FULL_SINGLE_INVERSE <br> <br>Do you really need LSD? <br> <br>regards <br> <br>Juerg Hutter <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter <wbr> Phone : ++41 44 635 4491 <br>Institut für Chemie C FAX : ++41 44 635 6838 <br>Universität Zürich E-<wbr>mail: <a rel="nofollow">hut...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a rel="nofollow">cp...@googlegroups.com</a>> <br>From: Amin <br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a> <br>Date: 03/13/2017 10:28AM <br>Subject: [CP2K:8806] very long calculation time <br> <br>Hi all,I am trying to calculate the adsorption energy of co2 on Tio2 surface (with 192 atoms in my supercell). but the problem is that it takes too long time to be calculated. I'm using 80 processors (2.8 GHz - each) but as I set the wall time for 7 days, it reached that wall time and calculations stopped. I have done similar calculations for fewer atoms (48,98) in super cell but in those cases (even with fewer CPUs) it takes at most 1 day to calculate everything. Because I'm a beginner in CP2K, I don't have any idea weather this amount of time for calculation is reasonable. I have attached critical parts of my input file. I will be grateful if someone gives a comment regarding my question.- Any suggestion for decreasing the calculation time with the same number of atoms is warmly appreciated.. :) <br>&GLOBAL PROJECT Ch RUN_TYPE GEO_OPT PRINT_LEVEL LOW EXTENDED_FFT_LENGTHS&END GLOBAL <br>&FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS LSD CHARGE 0 MULTIPLICITY 1 &MGRID CUTOFF 800 REL_CUTOFF 60 &END MGRID &QS METHOD GPW EPS_DEFAULT 1.0E-12 &END QS &POISSON PERIODIC XYZ &END POISSON &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 &OT PRECONDITIONER FULL_ALL MINIMIZER CG &END OT &OUTER_SCF MAX_SCF 20 EPS_SCF 1.0E-6 &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM .FALSE. PARAMETER_FILE_NAME dftd3.dat R_CUTOFF 15.0 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT <br> &SUBSYS &CELL ABC 15.138 15.138 30.0000 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME ./Anatase001-192.xyz &END <br>&END FORCE_EVAL&MOTION &GEO_OPT OPTIMIZER BFGS MAX_FORCE 4.50000000E-004 &END &CONSTRAINT &FIXED_ATOMS LIST 0..95 &END FIXED_ATOMS &END CONSTRAINT&END MOTION <br> <br> <br> <br> <br>-- <br> <br>You received this message because you are subscribed to the Google Groups "cp2k" group. <br> <br>To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>. <br> <br>To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. <br> <br>Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>. <br> <br>For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>. <br> <br> <br></blockquote></div></div></blockquote></div></div>