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Ciao Marcel,<div><br></div><div>Thanks for having triggered the commit. This kind of help is highly appreciated. I post this final comment on the group so that</div><div>the thread continues to be documented and in case people more into the LOCALIZATION part than me can contribute to the</div><div>solution of the problem.</div><div><br class="webkit-block-placeholder"></div><div>Regarding this problem, the point is that if you run that input file with version before the <span class="Apple-style-span" style="color: rgb(84, 0, 0); ">-D2007-12-20T13:55:00 <span class="Apple-style-span" style="color: rgb(0, 0, 0); ">you will not get</span></span></div><div><span class="Apple-style-span" style="color: rgb(84, 0, 0); "><span class="Apple-style-span" style="color: rgb(0, 0, 0); ">any localization since that commit is changing the way the localization works.</span></span></div><div><span class="Apple-style-span" style="color: rgb(84, 0, 0); "><span class="Apple-style-span" style="color: rgb(0, 0, 0); ">Let me explain better. After that commit if you want a localization you can just specify (as you did):</span></span></div><div><br class="webkit-block-placeholder"></div><div>&LOCALIZE</div><div>...</div><div>...</div><div><br class="webkit-block-placeholder"></div><div>Before that commit this section alone has no effects, i.e. you don't get any localization (as you can see in your output file).</div><div>If you want a localization you've to specify for older versions (older than <span class="Apple-style-span" style="color: rgb(84, 0, 0); ">-D2007-12-20T13:55:00<span class="Apple-style-span" style="color: rgb(0, 0, 0); ">) also the keyword:</span></span></div><div>QS%LOCALIZE_WFN</div><div><br class="webkit-block-placeholder"></div><div>If you do so the two version give the same number. </div><div><br class="webkit-block-placeholder"></div><div>Now the question is why the two input files (with and without LOCALIZATION) give different numbers (when they should</div><div>possibly give the same numbers)?</div><div><br class="webkit-block-placeholder"></div><div>This is a summary of the numbers I get:</div><div><br class="webkit-block-placeholder"></div><div><div>teo@XXXXXXX:/data03/teo/tmp/cp2k/tests/QS> grep 'POTENTIAL E' out.old</div><div><br class="webkit-block-placeholder"></div><div>WITHOUT LOCALIZATION</div><div><br class="webkit-block-placeholder"></div><div> INITIAL POTENTIAL ENERGY[hartree] = -0.171648104463E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171647032051E+02 -0.171647032051E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171648070232E+02 -0.171647551142E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171650339365E+02 -0.171648480549E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171652387783E+02 -0.171649457358E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171652753495E+02 -0.171650116585E+02</div><div>teo@XXXXXXX:/data03/teo/tmp/cp2k/tests/QS> grep 'POTENTIAL E' out.new</div><div><br class="webkit-block-placeholder"></div><div>WITH LOCALIZATION</div><div><br class="webkit-block-placeholder"></div><div> INITIAL POTENTIAL ENERGY[hartree] = -0.171648104463E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171650398555E+02 -0.171650398555E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171654500287E+02 -0.171652449421E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171637618288E+02 -0.171647505710E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171590921092E+02 -0.171633359555E+02</div><div> POTENTIAL ENERGY[hartree] = -0.171537133877E+02 -0.171614114420E+02</div><div><br class="webkit-block-placeholder"></div></div><div>Are these the same numbers you were comparing? The conserved quantity is reflecting the same drift..</div><div><br class="webkit-block-placeholder"></div><div>I guess that there's an additional bug in the LOCALIZATION (that was always there, unless you don't have an</div><div>example that is really doing localization with an older version in which you don't see this drift) possibly associated</div><div>with dirtying/overwriting structures used in the next SCF cycles or God knows what they do in that module...</div><div><br class="webkit-block-placeholder"></div><div>Were you really able to do localization+MD with this input file and an older version without observing this drift?</div><div><br class="webkit-block-placeholder"></div><div>I noticed that the &LOCALIZE section into the QS section has no regtests at all (of course regtests of that section would be</div><div>highly appreciated, but this comment is for the couple of developers working on the localization.. long story..) and more </div><div>important this would not print the wannier centers..</div><div><br class="webkit-block-placeholder"></div><div>Anyway If you want just print the wannier centers during an MD the way to go is:</div><div>&DFT</div><div>...</div><div><div> &PRINT</div><div> &LOCALIZATION</div><div> IONS+CENTERS</div><div> FILENAME =MYFILE</div><div> ADD_LAST NUMERIC</div><div> &END</div><div> &END</div><div>&END</div></div><div><br class="webkit-block-placeholder"></div><div>Hope this helps Marcel!</div><div><br class="webkit-block-placeholder"></div><div>Ciao,</div><div>Teo</div><div><span class="Apple-style-span" style="color: rgb(84, 0, 0); "><span class="Apple-style-span" style="color: rgb(0, 0, 0); "> </span></span></div><div><div><div><br></div></div></div></body></html>