<div dir="ltr">Dear CP2K Developer and Users,<div><br></div><div>I did some NEB calculation with PBE or BLYP functional and can get them done normally. But when I switch to PBE0 functional, the following section cannot be found in the output file.</div><div><div> *****************************<wbr>******************************<wbr>********************<br></div><div><div> RMS DISPLACEMENT =   0.00024     [ 0.00010]                        ( NO)</div><div> MAX DISPLACEMENT =   0.00152     [ 0.00020]                        ( NO)</div><div> RMS FORCE        =   0.00024     [ 0.00030]                               (YES)</div><div> MAX FORCE        =   0.00152     [ 0.00080]                               ( NO)</div><div> *****************************<wbr>******************************<wbr>********************</div></div></div><div><br></div><div>The section shown above contains RMS Forces and Max Forces. I usually check these data to see if the job is close to converge.</div><div>But now I can only see the following section.</div><div><br></div><div><div> *******************************************************************************</div><div> BAND TYPE                     =                                          CI-NEB</div><div> BAND TYPE OPTIMIZATION        =                                              SD</div><div> STEP NUMBER                   =                                             249</div><div> NUMBER OF NEB REPLICA         =                                               7</div><div> DISTANCES REP =        2.408814        2.610605        3.105910        3.235704</div><div>                        4.600176        4.229345</div><div> ENERGIES [au] =     -105.839709     -105.840408     -105.838977     -105.786726</div><div>                     -105.534066     -105.709358     -105.853549</div><div> BAND TOTAL ENERGY [au]        =                             -740.33730719583684</div><div> *******************************************************************************</div></div><div>I have attached the input file I used. I will greatly appreciate if somebody can give me some suggestion.</div><div><br></div><div>Thanks!</div></div>