Dear Ron Cohen<div><br></div><div>The problem seems to be that for the GAUGE ATOM not-orthorhombic boxes are not accepted.</div><div>Unfortunately there is no earlier stop. I put this in the to-do list</div><div><br></div><div>Kind regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 22, 2022 at 3:59:03 PM UTC+2 reco...@gmail.com 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;">I am trying to run a large supercell for nmr with the current development CP2K and after many failures got the linear response to converge. However, it dies from a bound error in qs_linres_current.F:1321 . The last printout is:<div><br><div><div>Inizialization of the NMR environment</div><div><br></div><div> NMR| Shift gapw radius (a.u.)                                     1.133836E+02</div><div> NMR| Shift factor (ppm)                                           6.601835E-03</div><div> NMR| Shift factor gapw (ppm)                                      5.325134E+01</div><div> NMR| Chi factor (SI)                                              1.972757E+01</div><div> NMR| Conversion Chi (ppm/cgs)                                     6.022045E-02</div><div> NMR| Conversion Chi to Shift                                      7.008891E-04</div><div> NMR| Shielding tensor computed for                                   165 atoms</div><div><br></div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                             CPASSERT failed                          *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                qs_linres_current.F:1321 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack ===== </div><div><br></div><div>            5 calculate_jrho_resp</div><div>            4 current_build_current</div><div>            3 linres_calculation_low</div><div>            2 linres_calculation</div><div>            1 CP2K</div></div><div><br></div><div>I attach my inputs and output. Thank you for any ideas or help. Is there something I need to increase, or do I need to choose a different gauge?</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron Cohen</div><div><br></div></div></blockquote></div>

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