<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Juerg,<div class=""><br class=""></div><div class="">Thank you so much. Here is what I get using the latest version on github:</div><div class=""><br class=""></div><div class=""><font color="#0432ff" class=""><b class="">When I have in the input:</b></font></div><div class=""><div class=""> UKS T</div><div class=""># MULTIPLICITY 3</div><div class=""> RELAX_MULTIPLICITY 3</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class="">&KIND O2</div><div class=""> BASIS_SET DZVP-MOLOPT-GTH-q6</div><div class=""> ELEMENT O</div><div class=""> POTENTIAL GTH-PBE-q6</div><div class=""> &POTENTIAL</div><div class="">2 4</div><div class="">0.2445543000000000E+00 2 -0.1666721480000000E+02 0.2487311320000000E+01</div><div class="">2</div><div class="">0.2209559200000000E+00 1 0.1833745811000000E+02</div><div class="">0.2113324700000000E+00 0</div><div class=""> &END POTENTIAL</div><div class=""> MAGNETIZATION 2</div><div class=""> &END KIND</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><font color="#0432ff" class=""><b class="">The output shows:</b></font></div><div class=""><br class=""></div><div class=""><div class="">DFT| Multiplicity 1</div><div class="">DFT| Number of spin states 2</div></div><div class=""><br class=""></div><div class=""><div class=""> Spin 1</div><div class=""><br class=""></div><div class=""> Number of electrons: 38</div><div class=""> Number of occupied orbitals: 38</div><div class=""> Number of molecular orbitals: 40</div><div class=""><br class=""></div><div class=""> Spin 2</div><div class=""><br class=""></div><div class=""> Number of electrons: 38</div><div class=""> Number of occupied orbitals: 38</div><div class=""> Number of molecular orbitals: 40</div><div class=""><br class=""></div><div class=""> Number of orbital functions: 210</div><div class=""> Number of independent orbital functions: 210</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><font color="#0432ff" class=""><b class="">and this number of electrons is repeated, even though there is a moment:</b></font></div><div class=""><div class=""><br class=""></div><div class=""> grep -B 3 "Number of electrons:" Opt.out</div><div class=""> Spin 1</div><div class=""><br class=""></div><div class=""> Number of electrons: 38</div><div class="">--</div><div class=""><br class=""></div><div class=""> Spin 2</div><div class=""><br class=""></div><div class=""> Number of electrons: 38</div><div class="">--</div><div class=""><br class=""></div><div class=""> Spin 1</div><div class=""><br class=""></div><div class=""> Number of electrons: 38</div><div class="">--</div><div class=""><br class=""></div><div class=""> Spin 2</div><div class=""><br class=""></div><div class=""> Number of electrons: 38</div><div class="">--</div><div class=""><br class=""></div><div class=""> Spin 1</div><div class=""><br class=""></div><div class=""> Number of electrons: 38</div><div class="">--</div><div class=""><br class=""></div><div class=""> Spin 2</div><div class=""><br class=""></div><div class=""> Number of electrons: 38</div><div class="">--</div><div class=""><br class=""></div><div class=""> …</div></div><div class=""><br class=""></div><div class=""><font color="#0432ff" class=""><b class="">When I have this in the input:</b></font></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class=""> UKS T</div><div class=""> MULTIPLICITY 3</div><div class=""> RELAX_MULTIPLICITY 3</div></div><div class=""><br class=""></div><div class=""><font color="#0432ff" class=""><b class="">I see:</b></font></div><div class=""><br class=""></div><div class=""><div class="">DFT| Multiplicity 3</div><div class=""> DFT| Number of spin states 2</div></div><div class=""><br class=""></div><div class=""><font color="#0432ff" class=""><b class="">and</b></font></div><div class=""><br class=""></div><div class=""><div class="">grep -B 1 -A 2 "Re-scal" Opt.out.1</div><div class=""> Spin 1</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 1</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 39 40.000 0.975</div><div class="">--</div><div class=""> Spin 2</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 2</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 37 36.000 1.028</div><div class="">--</div><div class=""> Spin 1</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 1</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 39 40.000 0.975</div><div class="">--</div><div class=""> Spin 2</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 2</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 37 36.000 1.028</div><div class="">--</div><div class=""> Spin 1</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 1</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 39 40.000 0.975</div><div class="">--</div><div class=""> Spin 2</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 2</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 37 36.000 1.028</div><div class="">--</div><div class=""> Spin 1</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 1</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 39 40.000 0.975</div><div class="">--</div><div class=""> Spin 2</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 2</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 37 36.000 1.028</div><div class="">--</div><div class=""> Spin 1</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 1</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 39 40.000 0.975</div><div class="">--</div><div class=""> Spin 2</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 2</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 37 36.000 1.028</div><div class="">--</div><div class=""> Spin 1</div><div class=""> Re-scaling the density matrix to get the right number of electrons for spin 1</div><div class=""> # Electrons Trace(P) Scaling factor</div><div class=""> 39 40.000 0.975</div><div class="">…</div></div><div class=""><br class=""></div><div class=""><font color="#0432ff" class=""><b class="">So it seems it is rescaling over and over? Or is there just a problem with the printout? </b></font></div><div class=""><font color="#0432ff" class=""><b class="">Thank you again,</b></font></div><div class=""><font color="#0432ff" class=""><b class=""><br class=""></b></font></div><div class=""><font color="#0432ff" class=""><b class="">Ron</b></font></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">---</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Ronald Cohen</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Extreme Materials Initiative<br class="">Geophysical Laboratory<br class="">Carnegie Institution<br class="">5251 Broad Branch Rd., N.W.<br class="">Washington, D.C. 20015<br class=""><a href="mailto:rco...@carnegiescience.edu" class="">rco...@carnegiescience.edu</a><br class="">office: 202-478-8937<br class="">skype: ronaldcohen</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">twitter: <span style="text-align: -webkit-auto;" class="">@</span><span style="text-align: -webkit-auto;" class="">recohen3</span></div></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">On 12. Sep 2019, at 07:29, <a href="mailto:hut...@chem.uzh.ch" class="">hut...@chem.uzh.ch</a> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Hi<br class=""><br class="">the renormalization is just information from the initial guess.<br class="">The superposition of atomic densities can result in initial<br class="">densities that are not representing the requested spin state.<br class="">A rescaling is used to fix that. As you can see in the output, all <br class="">of this happens before KS interations start.<br class=""><br class="">regards<br class=""><br class="">Juerg Hutter<br class="">--------------------------------------------------------------<br class="">Juerg Hutter Phone : ++41 44 635 4491<br class="">Institut für Chemie C FAX : ++41 44 635 6838<br class="">Universität Zürich <a href="mailto:hut...@chem.uzh.ch" class="">E-mail: hut...@chem.uzh.ch</a><br class="">Winterthurerstrasse 190<br class="">CH-8057 Zürich, Switzerland<br class="">---------------------------------------------------------------<br class=""><br class="">-----<a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a> wrote: -----<br class="">To: <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a><br class="">From: "Ronald Cohen" <br class="">Sent by: <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a><br class="">Date: 09/12/2019 01:22PM<br class="">Subject: Re: [CP2K:12212] Re: Spin Polaization in Kohn-Sham calculations<br class=""><br class="">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 class=""><br class=""><br class=""><blockquote type="cite" class="">On Sep 12, 2019, at 07:15, <a href="mailto:hut...@chem.uzh.ch" class="">hut...@chem.uzh.ch</a> wrote:<br class=""><br class="">Hi<br class=""><br class="">as Vladimir wrote, the value printed is the integrated ABSOLUTE<br class="">spin value. The integrated spin value is integer and given by<br class="">construction. The printed absolute value gives additional information<br class="">on localization of the different spins.<br class=""><br class="">regards<br class=""><br class="">Juerg Hutter<br class="">--------------------------------------------------------------<br class="">Juerg Hutter Phone : ++41 44 635 4491<br class="">Institut für Chemie C FAX : ++41 44 635 6838<br class="">Universität Zürich <a href="mailto:hut...@chem.uzh.ch" class="">E-mail: hut...@chem.uzh.ch</a><br class="">Winterthurerstrasse 190<br class="">CH-8057 Zürich, Switzerland<br class="">---------------------------------------------------------------<br class=""><br class="">-----<a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a> wrote: -----<br class="">To: <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a><br class="">From: "Ronald Cohen" <br class="">Sent by: <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a><br class="">Date: 09/12/2019 01:12PM<br class="">Subject: Re: [CP2K:12210] Re: Spin Polaization in Kohn-Sham calculations<br class=""><br class="">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 class=""><br class="">Ron<br class=""><br class="">Sent from my iPhone<br class=""><br class=""><blockquote type="cite" class="">On Sep 12, 2019, at 06:45, Vladimir Rybkin <<a href="mailto:rybk...@gmail.com" class="">rybk...@gmail.com</a>> wrote:<br class=""><br class="">Integrated absolute spin density is non-integer.<br class=""></blockquote><br class="">-- <br class="">You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class="">To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/836B5B54-F287-4500-BF4B-B1B93249CFC9%40carnegiescience.edu" class="">https://groups.google.com/d/msgid/cp2k/836B5B54-F287-4500-BF4B-B1B93249CFC9%40carnegiescience.edu</a>.<br class=""><br class="">-- <br class="">You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br class="">To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/dFUIwOAfmWM/unsubscribe" class="">https://groups.google.com/d/topic/cp2k/dFUIwOAfmWM/unsubscribe</a>.<br class="">To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class="">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" class="">https://groups.google.com/d/msgid/cp2k/OF8C565986.64274F05-ONC1258473.003DD972-C1258473.003DD974%40lotus.uzh.ch</a>.<br class=""></blockquote><br class="">-- <br class="">You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class="">To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/C374FD68-AF16-4372-A542-E2AD68CE38C3%40carnegiescience.edu" class="">https://groups.google.com/d/msgid/cp2k/C374FD68-AF16-4372-A542-E2AD68CE38C3%40carnegiescience.edu</a>.<br class=""><br class="">-- <br class="">You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br class="">To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/dFUIwOAfmWM/unsubscribe" class="">https://groups.google.com/d/topic/cp2k/dFUIwOAfmWM/unsubscribe</a>.<br class="">To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class="">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" class="">https://groups.google.com/d/msgid/cp2k/OF62AFAD73.D676EC20-ONC1258473.003F173F-C1258473.003F1743%40lotus.uzh.ch</a>.<br class=""></div></div></blockquote></div><br class=""></div></body></html>