<div dir="ltr">Dear Stas,<br><br>this patch on <a href="https://github.com/mattatlincoln/cp2k/commit/e832e6ad70a67d62ad7cf89871187c147733f9aa">github</a> should fix the problem. I suspect, however, that the current implementation of the ZMP method has not been well tested so far.<br><br>Best wishes,<br>Sergey<br><br><br>On Tuesday, March 15, 2016 at 10:29:58 PM UTC, stas wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">
        
        
        


Dear CP2k team,<br><br>I was checking on various CDFT schemes available in CP2k source (BECKE_RESTRAINT, DDAPC_RESTRAINT etc.) it worked just fine, but didn't really fit all my needs. I've decided to look into EXTERNAL_DENSITY control and ZMP constrains. I've tried "this and that", but alas it did work at all. The "rho not associated" error appears all the time, while the EXTERNAL_DENSITY block is in a job-script.<br><br>Thus, I'm not sending a minimal example as it is fairly trivial. Simply add to any QS/DFT script the following lines:<br><br>&EXTERNAL_DENSITY<br>&END<br><br>and outcome will be always the same:<br><br><br>******************************<wbr>******************************<wbr>*******************<br>* ___ *<br>* / \ *<br>* [ABORT] *<br>* \___/ rho not associated *<br>* | *<br>* O/| *<br>* /| | *<br>* / \ qs_rho_methods.F:149 *<br><br>******************************<wbr>******************************<wbr>*******************<br><br>Are there any special tricks or fixes one should know before trying this method?<br><br>Thank you, Stas<div><br></div>-- <br><div><div dir="ltr"><div><div dir="ltr"><b> ,;;;,</b><br><b><span style="color:rgb(102,102,102)">[<span style="color:rgb(204,204,204)">0</span>.<span style="color:rgb(204,204,204)">0</span>]</span></b><br><b>/)__)</b><br>-<span style="color:rgb(204,102,0)">"</span>--<span style="color:rgb(204,102,0)">"</span>-------------------------<wbr>----------------------<br><i>Dr. Stas M. Avdoshenko</i>             <i></i><br><b><span style="background-color:rgb(204,204,204)">I<span style="color:rgb(153,0,0)">F</span>W</span> Dresden, IFF</b><br><div><b>www</b>: <a href="http://users.ices.utexas.edu/~stas/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fusers.ices.utexas.edu%2F~stas%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNH2X01tA0f6uGshMQ2RSXXXFJN1gg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fusers.ices.utexas.edu%2F~stas%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNH2X01tA0f6uGshMQ2RSXXXFJN1gg';return true;">HOME</a><br></div><div><div><div>------------------------------<wbr>-------------------------<b><font color="#cccccc"><br></font></b></div><div><b><font color="#cccccc">Research</font><font color="#000000">ID: <a href="http://www.researcherid.com/rid/G-2578-2010" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.researcherid.com%2Frid%2FG-2578-2010\46sa\75D\46sntz\0751\46usg\75AFQjCNH2nnrQy4PyWByHIJ-dBd8bCblw5w';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.researcherid.com%2Frid%2FG-2578-2010\46sa\75D\46sntz\0751\46usg\75AFQjCNH2nnrQy4PyWByHIJ-dBd8bCblw5w';return true;">RID</a></font></b><b><br></b></div><div><b><font color="#cccccc">Research </font><font color="#93c47d">G</font>: <a href="https://www.researchgate.net/profile/Stanislav_Avdoshenko/" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.researchgate.net%2Fprofile%2FStanislav_Avdoshenko%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNEeNue_vW-DzWeNCM6HIdvenQ40Jw';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.researchgate.net%2Fprofile%2FStanislav_Avdoshenko%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNEeNue_vW-DzWeNCM6HIdvenQ40Jw';return true;">RG</a></b></div></div><div>------------------------------<wbr>-------------------------</div></div></div></div></div></div>
</div>
</blockquote></div>