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<br><div><div>On 27 Aug 2008, at 18:47, Jun Cheng wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">I have a better understanding now. Thanks.<br>As I asked in the last post, if GHOST T and BASIS_SET NONE are given, the atom will be a true ghost. This means POTENTIAL should be no longer needed. But the job won't get running unless POTENTIAL .... is given. How come that happens?</div></blockquote><div><br class="webkit-block-placeholder"></div>Well.. this is kind of "buglet".. I should clean it better.. anyway does not matter.. the pseudopotential is not used if you specify GHOST.</div><div>I will change it in the future in such a way to have the possibility to specify "NONE"..</div><div><br><blockquote type="cite"><div dir="ltr">Could you please explain in a little more detail how the mapping and free energy module (ALCHEMICAL CHANGE in my case, I think) work in cp2k? Or give some references I can read. I noticed that there are some input examples in /cp2k/tests/FE directory, but I am afraid that I can't understand them.<br> </div></blockquote><div><br class="webkit-block-placeholder"></div>The alchemical change module is still in a kind of experimental version and a publication will come in the future.</div><div>If you want to use it in the meanwhile, as in the vast majority of open source codes.. well.. put your hands on it!</div><div>the source is there.. you can read it.. study it.. check it.. ;-)</div><div><br class="webkit-block-placeholder"></div><div>Teo</div><div><br class="webkit-block-placeholder"></div><div><blockquote type="cite"><div dir="ltr">Thanks.<br><br>Jun<br><br><br><div class="gmail_quote">On Wed, Aug 27, 2008 at 4:45 PM, Laino Teodoro <span dir="ltr"><<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> <div style=""> Yes unfortunately there's a misunderstanding. <div>A GHOST atom is not what you think of.</div><div>A ghost for CP2K is an atom with no nuclear charge but with a basis set (which you can specify). This kind of GHOST atoms</div> <div>are used mostly for BSSE: read carefully the online reference input: <a href="http://cp2k.berlios.de/input/InputReference%7E__ROOT__%7EFORCE_EVAL%7ESUBSYS%7EKIND.html#GHOST" target="_blank">http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~SUBSYS~KIND.html#GHOST</a></div> <div><br></div><div>Of course you can put BASIS_SET NONE and in this case what you have is essentially NOTHING (i.e. no electrons, no basis set and no pseudo).</div><div><br></div><div>What you want to do can be done easily or using BASIS_SET NONE (and specifying it GHOST, see above) or just avoid the mapping of that atom </div> <div>in the free energy module. Both methods (if properly done) will lead to the same numbers.</div><div><br></div><div>Teo</div><div class="Ih2E3d"><div><br><div><div>On 27 Aug 2008, at 17:37, Jun Cheng wrote:</div><br><blockquote type="cite"> <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; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;">POTENTIAL is needed? Or I misunderstand something?</span></blockquote> </div><br></div><br></div><div class="Ih2E3d"> </div></div><br> </blockquote></div><br></div><br> <br> <br></blockquote></div><br></body></html>