<div dir="ltr">Hi<div><br></div><div>Please try this one instead. This is only for the initial guess. There is no guarantee that the electronic configurations will converge to what you expect after the SCF calculation. Please double check the magnetic moments on each atom after the calculation. You may find more discussion on the usage of &BS in the following post by Marcella:</div><div><br></div><div><a href="https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ">https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ</a><br></div><div><br></div><div>SL</div><div><br></div><div><div>&KIND Mn1</div><div> ELEMENT Mn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q15</div><div> &BS</div><div> &ALPHA</div><div> NEL -2 5</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &BETA</div><div> NEL -2 -5</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &END</div><div> &END</div><div> &KIND Mn2</div><div> ELEMENT Mn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q15</div><div> &BS</div><div> &ALPHA</div><div> NEL -2 3</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &BETA</div><div> NEL -2 -5</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &END</div><div> &END</div><div> &KIND Mn3</div><div> ELEMENT Mn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q15</div><div> &BS</div><div> &ALPHA</div><div> NEL -2 -5</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &BETA</div><div> NEL -2 3</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &END</div><div> &END</div><div>&KIND Mn4</div><div> ELEMENT Mn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q15</div><div> &BS</div><div> &ALPHA</div><div> NEL -2 -5</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &BETA</div><div> NEL -2 5</div><div> L 0 2</div><div> N 4 3</div><div> &END </div><div> &END</div><div> &END</div></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 30 June 2015 at 13:00, 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><font color="#0000ff">Hi dear cp2k users</font><div><br></div><div><font face="times new roman, serif" size="4">I have a little confusion about BS section of cp2k input.</font></div><div><font face="times new roman, serif" size="4">I have a poly-metallic complex in which some of my Mn atoms are in +2 Oxidation state and while some are in +3 Oxidation state i.e Mn(III) and Mn(II). Some of my metals ions need to be down-spin while others need to be up-spin.</font></div><div><font face="times new roman, serif" size="4">I tried to keep some up-spin while others down-spin but I do not know whether the values I used are correct or not. Would anyone please help me set the correct values of KEYWORD NEL in BS.</font></div><div><font face="times new roman, serif" size="4">Here I am showing my combination of NEL values.</font></div><div><br></div><div><b>Here <font color="#ff0000">Mn1 = MnII SPIN-UP</font></b></div><div><font color="#ff0000"><b> Mn2 = MnIII SPIN-UP</b></font></div><div><font color="#ff0000"><b> Mn3 = MnIII SPIN-DOWN</b></font></div><div><font color="#ff0000"><b> Mn4 = MnII SPIN-DOWN</b></font></div><div><div><font color="#000000">&KIND Mn1</font></div><div> ELEMENT Mn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q15</div><div> &BS</div><div> &ALPHA</div><div> NEL 0 0</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &BETA</div><div> NEL -2 0</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &END</div><div> &END</div></div><div><div> &KIND Mn2</div><div> ELEMENT Mn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q15</div><div> &BS</div><div> &ALPHA</div><div> NEL 0 0</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &BETA</div><div> NEL -2 -1</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &END</div><div> &END</div></div><div><div> &KIND Mn3</div><div> ELEMENT Mn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q15</div><div> &BS</div><div> &ALPHA</div><div> NEL -2 -1</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &BETA</div><div> NEL 0 0</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &END</div><div> &END</div></div><div><div>&KIND Mn4</div><div> ELEMENT Mn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q15</div><div> &BS</div><div> &ALPHA</div><div> NEL -2 0</div><div> L 0 2</div><div> N 4 3</div><div> &END</div><div> &BETA</div><div> NEL 0 0</div><div> L 0 2</div><div> N 4 3</div><div> &END </div><div> &END</div><div> &END</div></div><div><br></div><div><br></div><div><br></div><div>Your help will be cordially appreciated </div><div><br></div><div><br></div><div>Regards</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Rizwan</div></font></span></div><span class="HOEnZb"><font color="#888888">
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