Dear Matt,<div>Thank you. I think it might be good to have a more clear error message.</div><div>Kind regards,</div><div>Zhiyi WU</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 8 April 2021 at 18:33:10 UTC+1 Matt W 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;">At the moment only DFT can use GEEP.<div>All semi-empirical methods can only use coulomb coupling, to my knowledge.</div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 8, 2021 at 5:43:31 PM UTC+1 <a href data-email-masked rel="nofollow">am...@gmail.com</a> 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">Dear cp2k user,<div>I'm interested in using xtb to do some QM/MM calculations with GEEP.</div><div><br></div><div>I have first tried to do it with ECOUPL COULOMB:</div><div><br></div><div>&FORCE_EVAL<br></div><div><div>  &QMMM</div><div>    &CELL</div><div>    ECOUPL COULOMB</div><div>  &END QMMM</div></div><div>&END FORCE_EVAL<br></div><div><br></div><div>This works fine. However, when I change the ECOUPL to GAUSS</div><div><br></div><div><div>&FORCE_EVAL<br></div><div><div>  &QMMM</div><div><div>    ECOUPL GAUSS</div><div>    USE_GEEP_LIB 12</div><div>    &PERIODIC</div><div>      GMAX     1.0E+00</div><div>      &MULTIPOLE ON</div><div>         RCUT     1.0E+01</div><div>         EWALD_PRECISION     1.0E-06</div><div>      &END</div><div>    &END PERIODIC</div></div><div>  &END QMMM</div></div><div>&END FORCE_EVAL</div></div><div><br></div><div>I got the error</div><div><br></div><div><div><font face="Georgia"> *******************************************************************************</font></div><div><font face="Georgia"> **                                                                           **</font></div><div><font face="Georgia"> **             #######  ##     ## ##     ## ##     ##                        **</font></div><div><font face="Georgia"> **            ##     ## ###   ### ###   ### ###   ###                        **</font></div><div><font face="Georgia"> **            ##     ## #### #### #### #### #### ####                        **</font></div><div><font face="Georgia"> **            ##     ## ## ### ## ## ### ## ## ### ##                        **</font></div><div><font face="Georgia"> **            ##  ## ## ##     ## ##     ## ##     ##                        **</font></div><div><font face="Georgia"> **            ##    ##  ##     ## ##     ## ##     ##  T.Laino and F.Mohamed **</font></div><div><font face="Georgia"> **             ##### ## ##     ## ##     ## ##     ##  2005 - 2015           **</font></div><div><font face="Georgia"> **                                                                           **</font></div><div><font face="Georgia"> **                                                     Calculation Started.. **</font></div><div><font face="Georgia"> *******************************************************************************</font></div><div><font face="Georgia"> *******************************************************************************</font></div><div><font face="Georgia"><br></font></div><div><font face="Georgia"> *******************************************************************************</font></div><div><font face="Georgia"> *   ___                                                                       *</font></div><div><font face="Georgia"> *  /   \                                                                      *</font></div><div><font face="Georgia"> * [ABORT]                                                                     *</font></div><div><font face="Georgia"> *  \___/    Value requested, but no value set getting value from keyword GMAX *</font></div><div><font face="Georgia"> *    |                              of section EWALD                          *</font></div><div><font face="Georgia"> *  O/|                                                                        *</font></div><div><font face="Georgia"> * /| |                                                                        *</font></div><div><font face="Georgia"> * / \                                        input/input_section_types.F:1105 *</font></div><div><font face="Georgia"> *******************************************************************************</font></div></div><div><br></div><div>The input have been attached.</div><div><br></div><div><br></div></blockquote></div></blockquote></div>