<div><font size="4">Dear cp2k users and developers</font></div><div><font size="4">I want to draw a NMR plot for a COF model, so I start a NMR work refer to cp2k's test file to get the chemical shift. But When it reaches LINRES step, It's abort. The message shown in output file is :</font></div><div>===============================================================================</div><div>                        START LINRES CALCULATION</div><div> ===============================================================================</div><div><br></div><div> LINRES| Properties to be calculated:</div><div>                                                             NMR Chemical Shift</div><div> LINRES|                                                         LOCALIZED PSI0</div><div> LINRES| Optimization algorithm                             Conjugate Gradients</div><div> LINRES| Preconditioner                                                FULL_ALL</div><div> LINRES| EPS                                                            1.0E-06</div><div> LINRES| MAX_ITER                                                           200</div><div><br></div><div>  Total energy ground state:                               -4763.83923898186913</div><div><br></div><div>                   *** Start current Calculation ***</div><div><br></div><div>         Inizialization of the current environment</div><div><br></div><div> To get CURRENT parameters within PBC you need localized zero order orbitals </div><div> CURRENT| Gauge used                                        R_AND_STEP_FUNCTION</div><div> CURRENT| Use old gauge code                                                  T</div><div> CURRENT| Compute chi for PBC calculation                                     F</div><div> CURRENT| Orbital center used                                           WANNIER</div><div> CURRENT| Compute   311 selected response functions out of   311 for spin  1</div><div> CURRENT| There is a total of    311 (clustered) center(s) for spin  1</div><div> CURRENT| Calculation of the p and (r-d)xp operators applied to psi0</div><div><br></div><div> CURRENT| current_operators: CheckSum L_x = 0.9900988469688359E+08</div><div> CURRENT| current_operators: CheckSum L_y = 0.2258733865900685E+09</div><div> CURRENT| current_operators: CheckSum L_z = 0.1001722405284383E+09</div><div> CURRENT| current_operators: CheckSum P_x = 0.1097233526243622E+04</div><div> CURRENT| current_operators: CheckSum P_y = 0.1010338495642842E+04</div><div> CURRENT| current_operators: CheckSum P_z = 0.1097846672921483E+04</div><div>         *** Self consistent optimization of the response wavefunctions ***</div><div><br></div><div>         Response to the perturbation operator P_x</div><div><br></div><div>  Iteration    Method   Restart      Stepsize      Convergence         Time</div><div>  ------------------------------------------------------------------------------</div><div>        1        PCG       F         0.00E+00      0.1639260646       37.81</div><div>        2        PCG       F         0.10E+01      0.0009299495       42.39</div><div>        3        PCG       F         0.27E+01      0.0003709682       47.06</div><div>        4        PCG       F         0.34E+01      0.0002216813       52.11</div><div>        5        PCG       F         0.34E+01      0.0002036118       57.00</div><div>        6        PCG       F         0.61E+01      0.0004220724       63.60</div><div>        7        PCG       F         0.59E+01      0.0009070417       71.60</div><div>        8        PCG       F         0.77E+01      0.0033054886       76.40</div><div>        9        PCG       F         0.39E+02      0.2945703141       80.95</div><div><br></div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                            tr(Ap_j*p_j) < 0                          *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                 qs_linres_methods.F:537 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack ===== </div><div><br></div><div>            6 linres_solver</div><div>            5 current_response</div><div>            4 linres_calculation_low</div><div>            3 qs_energies_properties</div><div>            2 qs_energies</div><div>            1 CP2K</div><div><br></div><div><font size="4">I don't know what the problem is, and the  input and output file were attached below.</font></div><div><font size="4">Thanks for your help.</font></div>