<div dir="ltr"><font face="georgia, serif" size="2">Hello everyone,</font><div><font face="georgia, serif" size="2">I did an exercise followed the tutorial in <a href="https://www.cp2k.org/exercises:2017_uzh_cmest:defects_in_silicon?s[]=vacancy">defects in Si</a>, but when I dropped an atom in the coordinate part in the input file, the SCF did not converge.</font></div><div><font face="georgia, serif" size="2">Does anyone can give any advice? I would appreciate for your help ! Here is my input file </font><div class="prettyprint" style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><pre class="code" style="padding: 0.7em 1em; font-family: Consolas, "Andale Mono WT", "Andale Mono", "Bitstream Vera Sans Mono", "Nimbus Mono L", Monaco, "Courier New", monospace; font-size: 14px; direction: ltr; background-color: rgb(251, 250, 249); color: rgb(51, 51, 51); box-shadow: rgb(204, 204, 204) -4px -4px 0.5em -0.3em inset; border-radius: 2px; overflow: auto; word-wrap: normal; border-width: 1px; border-style: solid; border-color: rgb(204, 204, 204);"><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">GLOBAL<br>  PROJECT silicon8<br>  RUN_TYPE ENERGY<br>  PRINT_LEVEL MEDIUM<br></span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> GLOBAL<br></span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">FORCE_EVAL<br>  METHOD </span><span style="color: #606;" class="styled-by-prettify">Quickstep</span><span style="color: #000;" class="styled-by-prettify"><br>  STRESS_TENSOR ANALYTICAL<br>  </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">DFT<br>    BASIS_SET_FILE_NAME  BASIS_SET<br>    POTENTIAL_FILE_NAME  POTENTIAL<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">POISSON<br>      PERIODIC XYZ<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> POISSON<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SCF<br>      SCF_GUESS ATOMIC<br>      EPS_SCF </span><span style="color: #066;" class="styled-by-prettify">1.0E-8</span><span style="color: #000;" class="styled-by-prettify"><br>      MAX_SCF </span><span style="color: #066;" class="styled-by-prettify">500</span><span style="color: #000;" class="styled-by-prettify"><br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> SCF<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">XC<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">XC_FUNCTIONAL PBE<br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> XC_FUNCTIONAL<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> XC<br>  </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> DFT<br>  </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SUBSYS<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">KIND </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify"><br>      ELEMENT   </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify"><br>      BASIS_SET DZVP</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">GTH</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">PBE<br>      POTENTIAL GTH</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #000;" class="styled-by-prettify">PBE<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> KIND<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">CELL<br>      ABC </span><span style="color: #066;" class="styled-by-prettify">5.430697500</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">5.430697500</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">5.430697500</span><span style="color: #000;" class="styled-by-prettify"><br>      PERIODIC XYZ<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> CELL<br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">COORD<br>      SCALED<br>      </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #000;" class="styled-by-prettify"><br>      </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify"><br>     </span><span style="color: #800;" class="styled-by-prettify">#Si    2/4  2/4  0</span><span style="color: #000;" class="styled-by-prettify"><br>      </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify"><br>      </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify"><br>      </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify"><br>      </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify"><br>      </span><span style="color: #606;" class="styled-by-prettify">Si</span><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #000;" class="styled-by-prettify"><br>    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> COORD<br>  </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> SUBSYS<br></span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> FORCE_EVAL</span></pre></div></code></div><br></div></div>