<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Sure, a template is below. I use this with another code to drive CP2K and sample several sets of initial conditions (the v_# arguments below) and resulting optimized solutions.<div><br></div><div>chris</div><div><br></div><div>=========</div><div><br></div><div><div>cjknight:M06_L>cat cp2k.template.inp </div><div>&GLOBAL</div><div> PROGRAM_NAME ATOM</div><div> PRINT_LEVEL DEBUG</div><div>&END GLOBAL</div><div><br></div><div>&ATOM</div><div> ATOMIC_NUMBER 1</div><div> ELEMENT H</div><div><br></div><div> RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION</div><div><br></div><div> CORE none</div><div> ELECTRON_CONFIGURATION 1s1</div><div> MAX_ANGULAR_MOMENTUM 2</div><div> CALCULATE_STATES 4 3 3</div><div><br></div><div> COULOMB_INTEGRALS ANALYTIC</div><div> EXCHANGE_INTEGRALS ANALYTIC</div><div><br></div><div> &METHOD</div><div> METHOD_TYPE KOHN-SHAM</div><div> RELATIVISTIC DKH(2)</div><div> &XC</div><div> &XC_FUNCTIONAL</div><div> &LIBXC</div><div> FUNCTIONAL XC_MGGA_X_M06_L XC_MGGA_C_M06_L</div><div> &END LIBXC</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END METHOD</div><div> &OPTIMIZATION</div><div> EPS_SCF 1.e-10</div><div> &END</div><div><br></div><div> &AE_BASIS</div><div> BASIS_TYPE GEOMETRICAL_GTO</div><div> &END AE_BASIS</div><div> &PP_BASIS</div><div> BASIS_TYPE GEOMETRICAL_GTO</div><div> &END PP_BASIS</div><div> &POTENTIAL</div><div> PSEUDO_TYPE GTH</div><div> CONFINEMENT 0.0 4.0 2.0</div><div> &GTH_POTENTIAL</div><div> 1</div><div> v_S_RC 2 v_S_C1 v_S_C2</div><div> 0</div><div> &END </div><div> &END POTENTIAL</div><div><br></div><div> &POWELL</div><div> ACCURACY 1.e-6</div><div>! ACCURACY 1.e-9</div><div> STEP_SIZE 0.005</div><div> MAX_FUN 50</div><div> &END</div><div>&END ATOM</div><div><br></div><div><br></div><div><div>On Jun 27, 2014, at 5:08 PM, August Melcher wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Did you do it using the CP2K/ATOM/PSEUDOPOTENTIAL_OPTIMIZATION module? If so, would you mind showing me the input file you used? I'm having a hard time figuring out how to alter the regtest examples to give reasonable results.</div><div><br class="webkit-block-placeholder"></div> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br> </blockquote></div><br></div></body></html>