<div dir="ltr"><div>Hi</div><div><br></div><div>For the d9 electron configuration in a spin-polarised calculation, you should have 5 d electrons in the spin ALPHA channel, and 4 d electrons in the spin BETA channel (or 4 spin ALPHA and 5 spin BETA). Therefore, for Cu1, you should use</div><div><br></div><div>&BS<br> &ALPHA<br> NEL -1 5 #((5+5)/2=5)<br> L 0 2<br> N 4 3<br> &END<br> &BETA<br> NEL -1 3 #((5+3)/2=4)<br> L 0 2<br> N 4 3<br> &END<br>&END BS</div><div><br></div><div>and for Cu2, you should use</div><div><br></div><div>&BS<br> &ALPHA<br> NEL -1 3 #((5+3)/2=4)<br> L 0 2<br> N 4 3<br> &END<br> &BETA<br> NEL -1 5 #((5+5)/2=5)<br> L 0 2<br> N 4 3<br> &END<br>&END BS</div><div><br></div><div>SL</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 4 August 2015 at 21:29, Henrique Junior <span dir="ltr"><<a href="mailto:henri...@gmail.com" target="_blank">henri...@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">
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">Dear
CP2K group,</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">Trying
to perform a broken symmetry in a structure with two Cu(II) centers,
as I have understood from here [1] (S Ling) and here [2] (Marcella)
there is a scaling factor = 2 to take into consideration when setting
my &ALPHA and &BETA channels. Copper is [Ar] 3d10 4s1 and
since I want to get Cu(II) my goal is [Ar] 3d9 (with one unpaired
electron).</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">Taking
into account the scaling factor:
</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm"><br>
</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&KIND Cu1</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
ELEMENT Cu</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
BASIS_SET DZVP-MOLOPT-SR-GTH</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
POTENTIAL GTH-PBE-q11</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&BS</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&ALPHA</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
NEL -1 8 <b>(because (10 + 8)/2 = 9 and I want 3d9, unpaired e-
spin up) </b>
</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
L 0 2</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
N 4 3</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&END</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&BETA</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
NEL -1 -10 <b>(because (10 - 10)/2 = 0 and I want 3d0, no e-) </b>
</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
L 0 2</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
N 4 3</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&END</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&END</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&END KIND</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&KIND Cu2</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
ELEMENT Cu</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
BASIS_SET DZVP-MOLOPT-SR-GTH</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
POTENTIAL GTH-PBE-q11</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&BS</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&ALPHA</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
NEL -1 -10 <b>(because (10 - 10)/2 = 0 and I want 3d0, no e-) </b>
</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
L 0 2</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
N 4 3</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&END</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&BETA</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
NEL -1 8 <b>(because (10 + 8)/2 = 9 and I want 3d9, unpaired e-
spin down)</b></p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
L 0 2</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
N 4 3</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&END</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&END</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">
&END KIND</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm"><br>
</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">The
results (attached) is a myriad of NaNs and 0.000000000</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">Any
ideas will be very much appreciated.</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm"><br>
</p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">[1] -
<a href="https://groups.google.com/forum/#!searchin/cp2k/Broken$20symmetry/cp2k/ghhbtIxUzKk/uhwgb5PMTsgJ" target="_blank">https://groups.google.com/forum/#!searchin/cp2k/Broken$20symmetry/cp2k/ghhbtIxUzKk/uhwgb5PMTsgJ</a></p>
<p lang="en-US" style="line-height:100%;margin-bottom:0cm">[2] -
<a href="https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ" target="_blank">https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ</a></p><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br>
</font></span></blockquote></div><br></div>