Sorry, please forget about my previous email. I had Mn (d5) instead of Cu (d10) in my mind. Your new setting makes sense to me. SL <div class="gmail_quote">On 5 Aug 2015 02:45, "Henrique C. S. Junior" <<a href="mailto:henri...@gmail.com">henri...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div><div dir="ltr">Hi, S Ling, thank you for your answer, things are starting to make much more sense now. After trying the values I still have the NaN issue: Spin 1 Guess for atomic kind: Cu1 Electronic structure Total number of core electrons 18.00 Total number of valence electrons 15.00 Total number of electrons 33.00 Multiplicity not specified S [ 2.00 2.00 2.00] P [ 6.00 6.00] D 15.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.00000 NaN Energy components [Hartree] Total Energy :: NaN Band Energy :: NaN Kinetic Energy :: NaN Potential Energy :: NaN Virial (-V/T) :: NaN Core Energy :: NaN Coulomb Energy :: NaN Total Pseudopotential Energy :: NaN Local Pseudopotential Energy :: NaN Nonlocal Pseudopotential Energy :: NaN Confinement :: NaN Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 2 15.000 NaN NaN --------------------------------------------------------------------------------------- ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): NaN Electronic density on regular grids: NaN NaN Core density on regular grids: 449.9998255599 -0.0001744401 Total charge density on r-space grids: NaN Total charge density g-space grids: NaN I was thinking that CP2k was starting from d10 in &ALPHA instead of d5 and from d10 in &BETA too. In this case, since I'm still getting the NaN, is it possible that something like this: &KIND Cu1 ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &BS &ALPHA NEL -1 0 L 0 2 N 4 3 &END &BETA NEL -1 -2 L 0 2 N 4 3 &END &END &END KIND &KIND Cu2 ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &BS &ALPHA NEL -1 -2 L 0 2 N 4 3 &END &BETA NEL -1 0 L 0 2 N 4 3 &END &END &END KIND Can give me the desired 5 electrons spin up and 4 spin down (and vice versa)? <div>----------</div>Henrique C. S. Junior <div>Químico Industrial - UFRRJ Mestrando em Química Inorgânica - UFRRJ </div><div>Centro de Processamento de Dados - PMP</div> <div><hr>Date: Wed, 5 Aug 2015 00:53:39 +0100 Subject: Re: [CP2K:6868] NaN Results with &BS From: <a href="mailto:lingsa...@gmail.com" target="_blank">lingsa...@gmail.com</a> To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <div dir="ltr"><div>Hi</div><div> </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> </div><div>&BS &ALPHA NEL -1 5 #((5+5)/2=5) L 0 2 N 4 3 &END &BETA NEL -1 3 #((5+3)/2=4) L 0 2 N 4 3 &END &END BS</div><div> </div><div>and for Cu2, you should use</div><div> </div><div>&BS &ALPHA NEL -1 3 #((5+3)/2=4) L 0 2 N 4 3 &END &BETA NEL -1 5 #((5+5)/2=5) L 0 2 N 4 3 &END &END BS</div><div> </div><div>SL</div></div><div> <div>On 4 August 2015 at 21:29, Henrique Junior <<a href="mailto:henri...@gmail.com" target="_blank">henri...@gmail.com</a>> wrote: <blockquote style="border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"> Dear CP2K group, 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). Taking into account the scaling factor: &KIND Cu1 ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &BS &ALPHA NEL -1 8 (because (10 + 8)/2 = 9 and I want 3d9, unpaired e- spin up) L 0 2 N 4 3 &END &BETA NEL -1 -10 (because (10 - 10)/2 = 0 and I want 3d0, no e-) L 0 2 N 4 3 &END &END &END KIND &KIND Cu2 ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &BS &ALPHA NEL -1 -10 (because (10 - 10)/2 = 0 and I want 3d0, no e-) L 0 2 N 4 3 &END &BETA NEL -1 8 (because (10 + 8)/2 = 9 and I want 3d9, unpaired e- spin down) L 0 2 N 4 3 &END &END &END KIND The results (attached) is a myriad of NaNs and 0.000000000 Any ideas will be very much appreciated. [1] - <a href="https://groups.google.com/forum/#%21searchin/cp2k/Broken$20symmetry/cp2k/ghhbtIxUzKk/uhwgb5PMTsgJ" target="_blank">https://groups.google.com/forum/#!searchin/cp2k/Broken$20symmetry/cp2k/ghhbtIxUzKk/uhwgb5PMTsgJ</a> [2] - <a href="https://groups.google.com/forum/#%21searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ" target="_blank">https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ</a> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </div> </div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div>