<div dir="ltr"><div class="gmail_default" style="font-size:small">Hi </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Thank you again for your response </div><div class="gmail_default" style="font-size:small"> I will follow your suggestions.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Rizwan </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jul 4, 2015 at 4:54 AM, S Ling <span dir="ltr"><<a href="mailto:lingsa...@gmail.com" target="_blank">lingsa...@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><div>For V(II), you can try the same values which I gave you. If it doesn't work, then please try to reduce +7/-7 to something like +5/-5. The general idea is to the break the symmetry by adding or substracting electrons from the ALPHA and BETA spin channels, and by adding/substracting differnet number of electrons from different atoms, hopefully you can get different oxidation states on different atoms after the SCF calculation. The total number of electrons should be corrected after the rescaling, but in certain cases, you might end up with more than 5 d electrons in the ALPHA or BETA spin channel even after the scaling, and therefore you see the problems you mentioned earlier. I am not very clear about how the rescaling was done. Maybe some other people on this mailing list can give you more information. I would suggest you to play with some small systems to get more feeling about it. Keep in mind that the &BS subsection just break the symmetry of your initial guess. You may or may not get the exact magnetic ordering or oxidation states which you expect after the SCF calculation, and therefore, you should always check the spin moments on different atoms after the SCF calculation.</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>SL</div></font></span><div><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On 3 July 2015 at 13:34, Rizwan Nabi <span dir="ltr"><<a href="mailto:rizwan...@gmail.com" target="_blank">rizwan...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr">Hi S Ling<div><br></div><div>Thank you for your valuable inputs </div><div><br></div><div>The new NEL values you gave me are working fine, but I just have one query about V(II) STATE do I have to use same values of NEL you have given me for V(II) or is there any change required. And would you please give a general idea of how to fix these values for any metal such that I may use that idea for future work on other metals with different multiplicity. </div><div>Here I am mentioning your comment.</div><span><div><br></div><div><div>The electronic configuration of V2+ is [Ar]3d34s0. Therefore, instead of +7 and -7, you should set NEL of the 3d orbital to +3 and -3 for ALPHA and BETA spin channels, respectively. "+3" is performed on the electronic configuration of atomic V which is [Ar]3d34s2, and you end up with (3+3)/2=3 for the ALPHA spin channel. Similarly, for the BETA spin channel, you have (3-3)/2=0.</div></div><div><br></div><div><br></div><div><br></div></span><div>Your help is cordially appreciated!</div><div><br></div><div>Regards </div><span><font color="#888888"><div><br></div><div>Rizwan</div><div> </div></font></span></div><div><div> <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> </div></div></blockquote></div><br></div></div></div></div><div class="HOEnZb"><div class="h5"> <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> </div></div></blockquote></div><br></div>