<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Hi Axel,<DIV><BR><DIV><DIV>On 6 Jul 2007, at 18:13, Axel wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">hi!</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">is there a (simple) way in cp2k to get a merged trajectory output</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">from the calculations of wannier centers with the atom posistions,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">similar to the ION+CENTERS.xyz file in CPMD?</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV></BLOCKQUOTE>It's not possible to have a merged files with trajectory and wannier centers..</DIV><DIV>but..</DIV><DIV><BR><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">right now, the code seems to print out the centers in an .xyz-like</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">format (with .data appended) into individual files, which could get</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">a bit messy due to the need for direct postprocessing for the length</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">of trajectories i'm currently looking at.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV></BLOCKQUOTE>you can print all wannier centers in a unique .xyz-like file..</DIV><DIV>In this way you have two different files (one for the trajectory and the other for the wannier centers) and</DIV><DIV>the post processing should be much more easy (using awk and paste)..</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>To have one single file for all wannier centers you have to modify in the section:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><A href="http://cp2k.berlios.de/input/InputReference~__ROOT__.html"><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;">__ROOT__</SPAN></FONT></A><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;">%</SPAN></FONT><A href="http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL.html"><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><FONT class="Apple-style-span" color="#000FED">FORCE_EVAL</FONT></SPAN></FONT></A><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;">%</SPAN></FONT><A href="http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT.html"><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><FONT class="Apple-style-span" color="#000FED">DFT</FONT></SPAN></FONT></A><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;">%</SPAN></FONT><A href="http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT~QS.html"><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><FONT class="Apple-style-span" color="#000FED">QS</FONT></SPAN></FONT></A><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;">%</SPAN></FONT><A href="http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT~QS~LOCALIZE.html"><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><FONT class="Apple-style-span" color="#000FED">LOCALIZE</FONT></SPAN></FONT></A><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;">%</SPAN></FONT><A href="http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT~QS~LOCALIZE~PRINT.html"><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><FONT class="Apple-style-span" color="#000FED">PRINT</FONT></SPAN></FONT></A><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;">%</SPAN></FONT><A href="http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT~QS~LOCALIZE~PRINT~WANNIER_CENTERS.html"><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><FONT class="Apple-style-span" color="#461B8B">WANNIER_CENTERS</FONT></SPAN></FONT></A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><BR class="khtml-block-placeholder"></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">with the keyword:</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><BR class="khtml-block-placeholder"></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">COMMON_ITERATION_LEVELS 1</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>cheers,</DIV><DIV>Teo</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">cheers,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>axel.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV> </BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>