<div dir="ltr"><span style="color:rgb(0,0,0);font-size:13px">Dear Matt,</span><div style="color:rgb(0,0,0);font-size:13px"><br></div><div style="color:rgb(0,0,0);font-size:13px">Thanks for your great suggestion. </div><div style="color:rgb(0,0,0);font-size:13px"><br></div><div style="color:rgb(0,0,0);font-size:13px">Core correction indeed can help localize electron density correctly. But next step I will run molecular dynamics simulation with adsorbed molecules. In that case, I will not be able to use the core correction.</div><div style="color:rgb(0,0,0);font-size:13px"><br></div><div style="color:rgb(0,0,0);font-size:13px">So question is: if the electronic properties can be correctly predicted by restarting from the wave function obtained from the calculation with core correction, are the parameters (basis set, potential, U value, etc.) good enough to be used in MD simulation?</div><div style="color:rgb(0,0,0);font-size:13px"><br></div><div style="color:rgb(0,0,0);font-size:13px">Sorry for so many questions.</div><div style="color:rgb(0,0,0);font-size:13px"><br></div><div style="color:rgb(0,0,0);font-size:13px">Thanks great!</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 7, 2015 at 12:10 PM, Matt W <span dir="ltr"><<a href="mailto:MattWa...@gmail.com" target="_blank">MattWa...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div>you should check in the atomic output at the beginning of the run whether the changes to the atomic states have worked as you want - it shows the orbital occupations of both spin channels for each atomic kind. Also, because of .. well it is a feature .. the changes in electron number will be divided by two (there is a post from Marcella about this somewhere).<br><br>I'd still go with what I suggested a while back - add a CORE_CORRECTION to your desired Ce3+ to make the electrons localize, then restart with that wavefunction without the extra core charge. <div><br></div><div>Run in a triplet (or maximum multiplicity for all aligned Ce3+) state - there should be no noticable exchange interaction between pairs of Ce3+, if you get splittings between singlet/triplet spin states etc then something is wrong. Running in max spin state automatically breaks some symmetry and makes it easier to get a proper solution.<div><br></div><div>Matt<div><div class="h5"><br><br>On Tuesday, April 7, 2015 at 6:00:17 PM UTC+2, stclair wrote:</div></div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Hi, Florian,<div><br></div><div>Thanks great for your suggestion.</div><div><br></div><div>I have tried broken symmetry for Ce with 'scf_guess' set as 'atomic'. But the situation is same to what I got from calculation without Ce (total energy ~0.86 eV higher than the restart situation)</div><div>Here are the parameters I used. Could you check if they look good? First time to use broken symmetry. Also, I will try to add it for O.</div><div>For two Ce atoms next-nearby the oxygen vacancy, I tried the following setting to make it Ce3+. </div><div><div> &BS</div><div> &ALPHA</div><div> NEL -2 -1 1</div><div> L 0 2 3</div><div> N 6 5 4</div><div> &END</div><div> &BETA</div><div> NEL -2 -1 -1</div><div> L 0 2 3</div><div> N 6 5 4</div><div> &END</div><div> &END</div></div><div>But for other Ce atoms, I used the following setting to make it Ce4+.</div><div><div> &BS</div><div> &ALPHA</div><div> NEL -2 -1 -1</div><div> L 0 2 3</div><div> N 6 5 4</div><div> &END</div><div> &BETA</div><div> NEL -2 -1 -1</div><div> L 0 2 3</div><div> N 6 5 4</div><div> &END</div><div> &END</div></div><div><br></div><div>Thanks!</div><div><br></div><div>Best.</div><div><br></div></div></div></div><div><br><div class="gmail_quote"><span class="">On Tue, Apr 7, 2015 at 12:37 AM, Florian Schiffmann <span dir="ltr"><<a rel="nofollow">flos...@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><div dir="ltr">Hi,<br><br>that makes it more clear. As I am not 100% sure what is going on I will have to do some guesswork.<br><br>From your input you run an unrestricted calculation. In the atomic guess, CP2K still uses the restricted atomic orbitals as initial guess for both alpha and beta. This might lead to a situation where you have 0.5 of an electron initially sitting in the orbital affected by the U correction. As far as I remember te U correction is symmetric at this point and it might be arbitrary whether the orbital gets further filled or emptied due to the penalty function (therefore there is some arbitraryness in your result). I think this is somewhat general that the U term can lock you in a given state depending on your initial guess.<br><br>Could you try to use a broken symmetry guess in your calculation where you initialize O as 2- and Ce as 4+ and see how the energy is affected?<br>For O this chould look like <br>&BS<br>&ALPHA<br> L 1<br> N 2<br> NEL 2<br>&END<br> &BETA<br> L 1<br> N 2<br> NEL 2<br>&END<br>&END<br><br>For Ce it is a bit more complicated. simply remeber, that cp2k puts a closed shell wfn in alpha and beta. Therefore NEL in this case is 2 as the closed shell representation of a 2p3 is a 2p6 wfn.<br><br>Hope that helps<br><br>Flo <br></div></span><div><div><span class="">
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</span></div></div></blockquote></div><span class=""><br><br clear="all"><div><br></div>-- <br><div>Best,<div>Lei</div><div><br></div><div><span style="color:rgb(73,73,73);font-family:'Lucida Grande',Verdana,Arial;font-size:12px;line-height:16px">University of Nebraska - Lincoln,<br>Department of Chemistry,<br>536 </span><span style="color:rgb(73,73,73);font-family:'Lucida Grande',Verdana,Arial;font-size:11px;line-height:16px">Hamilton Hall.</span></div><div><span style="color:rgb(73,73,73);font-family:'Lucida Grande',Verdana,Arial;font-size:11px;line-height:16px">Lincoln, NE 68588</span></div><div><span style="color:rgb(73,73,73);font-family:'Lucida Grande',Verdana,Arial;font-size:11px;line-height:16px">Phone: <a href="tel:402-853-8119" value="+14028538119" target="_blank">402-853-8119</a></span></div><div><br></div></div>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature">Best,<div>Lei</div><div><br></div><div><span style="color:rgb(73,73,73);font-family:'Lucida Grande',Verdana,Arial;font-size:12px;line-height:16px">University of Nebraska - Lincoln,<br>Department of Chemistry,<br>536 </span><span style="color:rgb(73,73,73);font-family:'Lucida Grande',Verdana,Arial;font-size:11px;line-height:16px">Hamilton Hall.</span></div><div><span style="color:rgb(73,73,73);font-family:'Lucida Grande',Verdana,Arial;font-size:11px;line-height:16px">Lincoln, NE 68588</span></div><div><span style="color:rgb(73,73,73);font-family:'Lucida Grande',Verdana,Arial;font-size:11px;line-height:16px">Phone: 402-853-8119</span></div><div><br></div></div>
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