Hi Margherita, so sorry to reply late. I missed this email<br /><div><br />You have 426 atoms, it seems to be a pretty big system. You are also using double zeta for all of your elements, but I am not familiar with your other settings. Any chance you can run a computationally cheaper job? Using single zeta quality for the equilibration run (along with "cheaper" settings like a higher timestep, etc), then after convergence run production with double zeta.</div><div><br /></div><div>Let me know :)<br /><br />Michela<br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, November 15, 2024 at 4:53:59 AM UTC-5 Margherita 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 Michela, <div>I have attached the input and the trajectory file. </div><div>I have also attached the output file to show exactly where the calculation stops. </div><div>This structure was previously relaxed with GEO_OPT and now I am running CELL_OPT to get the correct cell size in Z. </div><div><br></div><div>Thank you and best regards, </div><div>Margherita </div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 14 novembre 2024 alle 14:35:17 UTC Michela Benazzi ha scritto:<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 Margherita, can you please attach your xyz and input files as well?<br><br>Thanks!<br><br>Michela<br><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 11, 2024 at 5:44:37 AM UTC-5 Margherita wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K users, <div>I am trying to run CELL_OPT calculations. </div><div>The calculations start running correctly, but after one or a few steps it stops without any warning or error message. I stops right before the next SCF cycle. </div><div><br></div><div>This is the part of my input:</div><div><br></div><div><font face="Courier New">&GLOBAL<br> PRINT_LEVEL MEDIUM<br> PROJECT_NAME interface<br> RUN_TYPE CELL_OPT<br>&END GLOBAL<br><br>&MOTION<br> &CONSTRAINT<br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX xyz<br> LIST 256..325<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br><br> &CELL_OPT<br> OPTIMIZER BFGS<br> TYPE DIRECT_CELL_OPT<br> KEEP_ANGLES .TRUE. <br> KEEP_SYMMETRY .TRUE. <br> &END CELL_OPT<br><br> &GEO_OPT<br> TYPE MINIMIZATION<br> OPTIMIZER BFGS<br> &END GEO_OPT<br>&END MOTION<br><br>&FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br><br> &DFT<br> BASIS_SET_FILE_NAME ./BASIS_SETS<br> POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br> <br> &MGRID<br> NGRIDS 4<br> CUTOFF 300<br> REL_CUTOFF 60<br> &END MGRID<br><br> &QS<br> EPS_DEFAULT 1.0E-14<br> &END QS<br><br> &SCF<br> SCF_GUESS RESTART<br> EPS_SCF 1.0E-07<br> MAX_SCF 500<br> ADDED_MOS 1000<br> CHOLESKY INVERSE<br><br> &SMEAR ON<br><span style="white-space:pre"> </span> METHOD FERMI_DIRAC<br><span style="white-space:pre"> </span> ELECTRONIC_TEMPERATURE 300<br> &END SMEAR <br><br> &DIAGONALIZATION<br><span style="white-space:pre"> </span> ALGORITHM STANDARD <br> &END DIAGONALIZATION <br><br> &MIXING <br> METHOD BROYDEN_MIXING<br> ALPHA 0.1<br> BETA 0.5<br> NBROYDEN 8<br> &END MIXING<br> &END SCF<br><br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC</font></div><div><font face="Courier New"><br> &END DFT </font></div><div><font face="Courier New"> .</font></div><div><font face="Courier New"> .</font></div><div><font face="Courier New"> .</font></div><div><font face="Courier New">&END FORCE_EVAL</font></div><div><br></div><div>The output file just stops like so:</div><div><br></div><div><font face="Courier New"> Number of electrons: 2980<br> Number of occupied orbitals: 1535<br> Number of molecular orbitals: 2490<br><br> Number of orbital functions: 6500<br> Number of independent orbital functions: 6500<br><br> Parameters for the always stable predictor-corrector (ASPC) method:<br><br> ASPC order: 0<br><br> B(1) = 1.000000<br><br> Extrapolation method: ASPC<br><br><br> SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------</font></div><div><br></div><div>The system is an interface between two solids and the cell contains approximately 400 atoms. I am using cp2k-2023.2. Does anyone have any ideas on why this might be happening and how to resolve the issue? </div><div>Thank you in advance, </div><div>Margherita </div></blockquote></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/b7286ec1-d5dd-478d-b798-d8b9c6d61c8fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b7286ec1-d5dd-478d-b798-d8b9c6d61c8fn%40googlegroups.com</a>.<br />