<div dir="ltr">Hi,<div><br></div><div>I am trying to run a CI-NEB simulation on a simple Diels-Alder reaction. I have no problem running it when I don't use any collective variables. However, when I try to use CVs, and consequently set POT_TYPE ME (instead of FULL), I get the following error:</div><div><br></div><div><br></div><div><div>*******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                             CPASSERT failed                          *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                  motion/neb_types.F:100 *</div><div> *******************************************************************************</div></div><div><br></div><div>I tried a decreasing the tolerances, and other things as indicated here (https://www.cp2k.org/faq:cholesky_decomp_failed) but nothing seems to work. I noticed that my error comes from motion/neb_types.F:100 and not fm/cp_fm_cholesky.F:94, so I don't know if the same applies.</div><div><br></div><div>There may be something I am doing wrong (or not doing) regarding the CVs, given that the same exact same settings (basis sets, systems, tolerances, etc.) work fine when I don't use CVs. I have attached here the files. Any help would be greatly appreciated!</div><div><br></div><div>Thanks,</div><div>Luis</div></div>