<div dir="ltr"><div><div><div>Dear Sir, </div>I could get the correct spin density printed on the outfile, so I think I can proceed with that. Thank u so much for replying me. </div> Sincerely, </div>Reshma </div><div class="gmail_extra"> <div class="gmail_quote">On Mon, Jan 29, 2018 at 9:20 PM, Krack Matthias (PSI) <<a href="mailto:matthia...@psi.ch" target="_blank">matthia...@psi.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div link="blue" vlink="purple" lang="EN-GB"> <div class="m_-7645476905561834432WordSection1"> Dear Reshma It is not fully clear to me what you want to achieve. You should provide an example (e.g. a simple test input) which shows your problem. Best regards Matthias From: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> [mailto:<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>] On Behalf Of Reshma Jose Sent: 29 January 2018 16:06 To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> Subject: Re: [CP2K:9928] Re: NEL Value fixing<div><div class="h5"> <div> <div> <div> <div> <div> Dear Sir, </div> <div> Thank you for your kind reply. </div> </div> I am able to proceed four alpha and zero beta 3d electrons as an initial guess. But could not get 22 electron in case of broken symmetry approach ie mixed spin case. </div> Thanks, </div> Reshma </div> <div> <div> On Mon, Jan 29, 2018 at 2:26 PM, Matthias Krack <<a href="mailto:matthia...@psi.ch" target="_blank">matthia...@psi.ch</a>> wrote: <div> Hi Reshma the &BS section is not quite intuitive. If you are looking for Cr(+2) with a 3d^4 configuration (i.e. with four alpha and zero beta 3d electrons as an initial guess), then you may try the following for the Cr kind: &BS &ALPHA N 4 3 L 0 2 NEL -2 3 &END ALPHA &BETA N 4 3 L 0 2 NEL -2 -5 &END BETA &END BS Best regards Matthias <div> <div> On Monday, 29 January 2018 08:00:17 UTC+1, <a href="mailto:resh...@gmail.com" target="_blank"> resh...@gmail.com</a> wrote: <div> Dear cp2k users, I am using Cr(II) based system for my calculations. I am facing problem in fixing the NEL value for Cr(II). &ALPHA NEL -2 -1 L 0 2 N 4 3 &END ALPHA &BETA NEL -2 -1 L 0 2 N 4 3 &END BETA I am getting correct electron count of 22 electron for Cr(II) only when above mentioned NEL combination (alpha -1 and beta -1) are used. But with the same alpha beta values (-1,-1) I can not proceed for broken symmetry approach. Can anyone help me to fix the NEL value with which I can do broken symmetry calculations.. Thanks, Reshma </div> </div> </div> </div> <div> <div> -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/LtbNYmFOzpM/unsubscribe" target="_blank"> https://groups.google.com/d/topic/cp2k/LtbNYmFOzpM/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank"> cp2k+unsubscribe@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="https://groups.google.com/group/cp2k" target="_blank"> https://groups.google.com/group/cp2k</a>. 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