<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> <br><div><div>On 13 Feb 2008, at 16:23, lmliu wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "> &LOCALIZATION<br> &LOCALIZE<br> &PRINT<br> &WANNIER_CENTERS<br> IONS+CENTERS<br> FORMAT XMOL<br> &END WANNIER_CENTERS<br> &WANNIER_SPREADS<br> &END WANNIER_SPREADS<br> &END PRINT<br> EPS_LOCALIZATION 0.000001<br> METHOD JACOBI<br> &END LOCALIZE<br> &END LOCALIZATION</span></blockquote></div><br><div>Hi Limin,</div><div>thanks for the report. This was a bug introduced after Jan the 10th. In the CVS you can find now the bug fix. </div><div>As usual, please, download and recompile it.</div><div>There's no need to override this with the section MOLECULAR_STATES, since the MOLECULAR_DIPOLES belong</div><div>to the section LOCALIZATION.</div><div><br class="webkit-block-placeholder"></div><div>To have MOLECULAR_DIPOLES printed you've only to specify the keyword:</div><div><br class="webkit-block-placeholder"></div><div><a href="http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT~PRINT~LOCALIZATION.html#MOLECULAR_DIPOLES">http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT~PRINT~LOCALIZATION.html#MOLECULAR_DIPOLES</a></div><div><br class="webkit-block-placeholder"></div><div>Keep in mind that normally molecular dipoles will be printed on standard output. </div><div>If you want them in a separate file, just specify the FILENAME in the LOCALIZATION section.</div><div><br class="webkit-block-placeholder"></div><div>The patches committed in the CVS includes also a bug fix for the calculation of the molecular dipoles with GAPW.</div><div><br></div><div>Ciao,</div><div>Teo</div><div><br></div><div><br></div></body></html>