<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Ron<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Please, could you provide the full input file for testing. A value of 3 Hartree for RELAX_MULTIPLICITY is most likely inappropriate. The argument of that keyword is not the (preferred) multiplicity but an energy tolerance allowing for a spin flip between alpha and beta electrons. The assumed multiplicity should still be given via the MULTIPLICITY keyword. In the case of O2 starting with an initial (guessed) multiplicity of 1, the spin flip should happen already in the first SCF iteration step and it should not change thereafter.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">You should check the output line starting with “Ideal and single determinant S**2” for the final multiplicity. I get for a gas phase O2 molecule starting with<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">MULTPLICITY 1<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">RELAX_MULTIPLICTY 0.01<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">something like:<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Ideal and single determinant S**2 : 2.000000 2.000784<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">which looks reasonable to me.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <div> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com> <b>On Behalf Of </b>Ronald Cohen<br> <b>Sent:</b> Donnerstag, 12. September 2019 14:21<br> <b>To:</b> cp...@googlegroups.com<br> <b>Subject:</b> Re: [CP2K:12214] Re: Spin Polaization in Kohn-Sham calculations<o:p></o:p></span></p> </div> </div> <p class="MsoNormal"><o:p> </o:p></p> <p class="MsoNormal">Dear Juerg,<o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Thank you so much. Here is what I get using the latest version on github:<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">When I have in the input:</span></b><o:p></o:p></p> </div> <div> <div> <p class="MsoNormal"> UKS T<o:p></o:p></p> </div> <div> <p class="MsoNormal"># MULTIPLICITY 3<o:p></o:p></p> </div> <div> <p class="MsoNormal"> RELAX_MULTIPLICITY 3<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal">&KIND O2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> BASIS_SET DZVP-MOLOPT-GTH-q6<o:p></o:p></p> </div> <div> <p class="MsoNormal"> ELEMENT O<o:p></o:p></p> </div> <div> <p class="MsoNormal"> POTENTIAL GTH-PBE-q6<o:p></o:p></p> </div> <div> <p class="MsoNormal"> &POTENTIAL<o:p></o:p></p> </div> <div> <p class="MsoNormal">2 4<o:p></o:p></p> </div> <div> <p class="MsoNormal">0.2445543000000000E+00 2 -0.1666721480000000E+02 0.2487311320000000E+01<o:p></o:p></p> </div> <div> <p class="MsoNormal">2<o:p></o:p></p> </div> <div> <p class="MsoNormal">0.2209559200000000E+00 1 0.1833745811000000E+02<o:p></o:p></p> </div> <div> <p class="MsoNormal">0.2113324700000000E+00 0<o:p></o:p></p> </div> <div> <p class="MsoNormal"> &END POTENTIAL<o:p></o:p></p> </div> <div> <p class="MsoNormal"> MAGNETIZATION 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> &END KIND<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">The output shows:</span></b><o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal">DFT| Multiplicity 1<o:p></o:p></p> </div> <div> <p class="MsoNormal">DFT| Number of spin states 2<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of electrons: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Number of occupied orbitals: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Number of molecular orbitals: 40<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of electrons: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Number of occupied orbitals: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Number of molecular orbitals: 40<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of orbital functions: 210<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Number of independent orbital functions: 210<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">and this number of electrons is repeated, even though there is a moment:</span></b><o:p></o:p></p> </div> <div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> grep -B 3 "Number of electrons:" Opt.out<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of electrons: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of electrons: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of electrons: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of electrons: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of electrons: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Number of electrons: 38<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> …<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">When I have this in the input:</span></b><o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal"> UKS T<o:p></o:p></p> </div> <div> <p class="MsoNormal"> MULTIPLICITY 3<o:p></o:p></p> </div> <div> <p class="MsoNormal"> RELAX_MULTIPLICITY 3<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">I see:</span></b><o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal">DFT| Multiplicity 3<o:p></o:p></p> </div> <div> <p class="MsoNormal"> DFT| Number of spin states 2<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">and</span></b><o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal">grep -B 1 -A 2 "Re-scal" Opt.out.1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 39 40.000 0.975<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 37 36.000 1.028<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 39 40.000 0.975<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 37 36.000 1.028<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 39 40.000 0.975<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 37 36.000 1.028<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 39 40.000 0.975<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 37 36.000 1.028<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 39 40.000 0.975<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 2<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 37 36.000 1.028<o:p></o:p></p> </div> <div> <p class="MsoNormal">--<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Re-scaling the density matrix to get the right number of electrons for spin 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"> # Electrons Trace(P) Scaling factor<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 39 40.000 0.975<o:p></o:p></p> </div> <div> <p class="MsoNormal">…<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">So it seems it is rescaling over and over? Or is there just a problem with the printout? </span></b><o:p></o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">Thank you again,</span></b><o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><b><span style="color:#0432FF">Ron</span></b><o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <div> <div> <p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif;color:black">---<o:p></o:p></span></p> </div> <div> <p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif;color:black">Ronald Cohen<o:p></o:p></span></p> </div> <div> <p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif;color:black">Extreme Materials Initiative<br> Geophysical Laboratory<br> Carnegie Institution<br> 5251 Broad Branch Rd., N.W.<br> Washington, D.C. 20015<br> <a href="mailto:rco...@carnegiescience.edu">rco...@carnegiescience.edu</a><br> office: 202-478-8937<br> skype: ronaldcohen<o:p></o:p></span></p> </div> <div> <p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif;color:black">twitter: @recohen3<o:p></o:p></span></p> </div> </div> </div> </div> <div> <p class="MsoNormal"><br> <br> <o:p></o:p></p> <blockquote style="margin-top:5.0pt;margin-bottom:5.0pt"> <div> <p class="MsoNormal">On 12. Sep 2019, at 07:29, <a href="mailto:hut...@chem.uzh.ch"> hut...@chem.uzh.ch</a> wrote:<o:p></o:p></p> </div> <p class="MsoNormal"><o:p> </o:p></p> <div> <div> <p class="MsoNormal">Hi<br> <br> the renormalization is just information from the initial guess.<br> The superposition of atomic densities can result in initial<br> densities that are not representing the requested spin state.<br> A rescaling is used to fix that. As you can see in the output, all <br> of this happens before KS interations start.<br> <br> regards<br> <br> Juerg Hutter<br> --------------------------------------------------------------<br> Juerg Hutter Phone : ++41 44 635 4491<br> Institut für Chemie C FAX : ++41 44 635 6838<br> Universität Zürich <a href="mailto:hut...@chem.uzh.ch">E-mail: hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ---------------------------------------------------------------<br> <br> -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br> To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> From: "Ronald Cohen" <br> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> Date: 09/12/2019 01:22PM<br> Subject: Re: [CP2K:12212] Re: Spin Polaization in Kohn-Sham calculations<br> <br> Oh I understand. Of course that need not be integer. So the printed multiplicity when relax multiplicity is on is incorrect. What about the number of electrons? It prints a renormalization when Multiplicity =3 and also shows the same number of up anddien when multiplicity =1 even with relax multiplicity on. I can send that output if you like. Thank you! Ron<br> <br> <br> <br> <o:p></o:p></p> <blockquote style="margin-top:5.0pt;margin-bottom:5.0pt"> <p class="MsoNormal">On Sep 12, 2019, at 07:15, <a href="mailto:hut...@chem.uzh.ch"> hut...@chem.uzh.ch</a> wrote:<br> <br> Hi<br> <br> as Vladimir wrote, the value printed is the integrated ABSOLUTE<br> spin value. The integrated spin value is integer and given by<br> construction. The printed absolute value gives additional information<br> on localization of the different spins.<br> <br> regards<br> <br> Juerg Hutter<br> --------------------------------------------------------------<br> Juerg Hutter Phone : ++41 44 635 4491<br> Institut für Chemie C FAX : ++41 44 635 6838<br> Universität Zürich <a href="mailto:hut...@chem.uzh.ch">E-mail: hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ---------------------------------------------------------------<br> <br> -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br> To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> From: "Ronald Cohen" <br> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> Date: 09/12/2019 01:12PM<br> Subject: Re: [CP2K:12210] Re: Spin Polaization in Kohn-Sham calculations<br> <br> I do not understand how you get a non-integer spin if you fill states one electron at a time for up and down states. Perhaps I do not understand ‘Integrated absolute spin density is non-integer.’ Thank you,<br> <br> Ron<br> <br> Sent from my iPhone<br> <br> <br> <o:p></o:p></p> <blockquote style="margin-top:5.0pt;margin-bottom:5.0pt"> <p class="MsoNormal">On Sep 12, 2019, at 06:45, Vladimir Rybkin <<a href="mailto:rybk...@gmail.com">rybk...@gmail.com</a>> wrote:<br> <br> Integrated absolute spin density is non-integer.<o:p></o:p></p> </blockquote> <p class="MsoNormal"><br> -- <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+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/836B5B54-F287-4500-BF4B-B1B93249CFC9%40carnegiescience.edu"> https://groups.google.com/d/msgid/cp2k/836B5B54-F287-4500-BF4B-B1B93249CFC9%40carnegiescience.edu</a>.<br> <br> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/dFUIwOAfmWM/unsubscribe"> https://groups.google.com/d/topic/cp2k/dFUIwOAfmWM/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsu...@googlegroups.com"> cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OF8C565986.64274F05-ONC1258473.003DD972-C1258473.003DD974%40lotus.uzh.ch"> https://groups.google.com/d/msgid/cp2k/OF8C565986.64274F05-ONC1258473.003DD972-C1258473.003DD974%40lotus.uzh.ch</a>.<o:p></o:p></p> </blockquote> <p class="MsoNormal"><br> -- <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+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/C374FD68-AF16-4372-A542-E2AD68CE38C3%40carnegiescience.edu"> https://groups.google.com/d/msgid/cp2k/C374FD68-AF16-4372-A542-E2AD68CE38C3%40carnegiescience.edu</a>.<br> <br> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/dFUIwOAfmWM/unsubscribe"> https://groups.google.com/d/topic/cp2k/dFUIwOAfmWM/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsu...@googlegroups.com"> cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OF62AFAD73.D676EC20-ONC1258473.003F173F-C1258473.003F1743%40lotus.uzh.ch"> https://groups.google.com/d/msgid/cp2k/OF62AFAD73.D676EC20-ONC1258473.003F173F-C1258473.003F1743%40lotus.uzh.ch</a>.<o:p></o:p></p> </div> </div> </blockquote> </div> <p class="MsoNormal"><o:p> </o:p></p> </div> <p class="MsoNormal">-- <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+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/07C85059-A478-4A1A-B0E7-3ED7D0CD650D%40carnegiescience.edu?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/07C85059-A478-4A1A-B0E7-3ED7D0CD650D%40carnegiescience.edu</a>.<o:p></o:p></p> </div> </body> </html>