Dear Madeleine, Could you also post your input file here? From the error message in the output alone, it's difficult to locate the problem. Usually an error in cholesky decompostion means the charge density is not good. In your case one possibility is that there are overlapping atoms, either within the simulation cell, or between images in neighboring replicated cells. Have you checked that the cell is large enough to incorporate all the molecules? Best, Weiyi <div class="gmail_quote">On Mon, Jul 11, 2011 at 2:16 PM, jadefox337 <<a href="mailto:jadef...@gmail.com" target="_blank">jadef...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Dear all, I am attempting for the first time to run a geometry optimization for large data set with periodic boundary conditions. My data set is large - 225 atoms and I never did PBC. My job fails with the following message: ____________________________________________________________ OPTIMIZATION STEP: 1 -------------------------- Number of electrons: 616 Number of occupied orbitals: 308 Number of molecular orbitals: 308 Number of orbital functions: 1789 * *** 09:50:27 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor *** *** 0 err=-300 condition FAILED at line 92 *** * ===== Routine Calling Stack ===== 8 cp_fm_cholesky_decompose 7 init_scf_run 6 qs_energies_scf 5 qs_forces 4 cp_eval_at 3 geoopt_bfgs ________________________________ Can someone advise on where should I start looking for the problem (other that the code itself - with which I am not really familiar). Thanks you, Madeleine -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div>