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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">Dear
</span><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">Stefano,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">Thank you for your prompt reply.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">> the total charge option acts on deciding the number of states used and how to fix the fermi energy/chemical potential.<br>
> the occupation matrix return the projection of the occupied manifold (determined by the previous recipe)
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">> on the localized states so it should be what one expects it to be.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">> so yes it looks like it's Ni ~ +2 (d8)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">Thank you. This is what I expected.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">> but with partial occupation of the eg orbitals and NOT spin polarized...
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">> Is this what you expect/desire ?.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">The system is a test one. I'm sorry I didn't make it clear enough …</span><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">Best regards.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">Kosuke Nakano<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman","serif";color:black">Asahi Glass Co., Japan.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext">
pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>
stefano de gironcoli<br>
<b>Sent:</b> Friday, January 13, 2017 5:04 PM<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> Re: [Pw_forum] A question about tot_charge flag with DFT+U calculations<o:p></o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US">Dear Kosuke Nakano,<br>
the total charge option acts on deciding the number of states used and how to fix the fermi energy/chemical potential.<br>
the occupation matrix return the projection of the occupied manifold (determined by the previous recipe) on the localized states so it should be what one expects it to be.<br>
so yes it looks like it's Ni ~ +2 (d8) but with partial occupation of the eg orbitals and NOT spin polarized... Is this what you expect/desire ?.<br>
Did you suggest a starting magnetization to see it the system does not prefer being d5_up d3_dw ?<br>
<br>
stefano<br>
<br>
On 13/01/2017 05:26, <a href="mailto:kosuke.nakano@agc.com">kosuke.nakano@agc.com</a> wrote:</span><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></p>
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<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><span lang="EN-US">Hi, all:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I have a question about tot_charge flag with DFT+U calculations<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I would like to calculate d state of transition metal with tot_charge flag.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I know that tot_charge flag with DFT+U calculations is valid as written in
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><a href="http://qe-forge.org/pipermail/pw_forum/2015-August/107486.html"><http://qe-forge.org/pipermail/pw_forum/2015-August/107486.html></a><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am wondering if occupation matrices are also valid in tot_charge
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">flag with DFT+U calculations.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">For example, I obtained the following occupation matrices with a finite tot_charge(+4)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">The system has 24 atoms and 4 of them are Ni atoms.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">--The final result--<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">atom 1 Tr[ns(na)] (up, down, total) = 4.26150 4.08319 8.34469 <- Ni (+2, d8?)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> spin 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> eigenvalues: <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.658 0.658 0.981 0.982 0.982<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> eigenvectors:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.000 0.996 0.003 0.002<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.588 0.074 0.000 0.291 0.046<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.074 0.588 0.001 0.046 0.291<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.038 0.300 0.002 0.089 0.571<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.300 0.038 0.001 0.571 0.090<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> occupations:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.981 -0.000 -0.000 -0.000 -0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">-0.000 0.768 0.000 -0.000 0.153<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">-0.000 0.000 0.768 0.153 -0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">-0.000 -0.000 0.153 0.873 -0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">-0.000 0.153 -0.000 -0.000 0.873<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> spin 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> eigenvalues: <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.649 0.649 0.923 0.931 0.931<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> eigenvectors:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.000 1.000 0.000 0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.649 0.018 0.000 0.078 0.255<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.018 0.649 0.000 0.255 0.078<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.009 0.324 0.000 0.510 0.157<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.324 0.009 0.000 0.157 0.510<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> occupations:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.923 0.000 0.000 0.000 0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.743 0.000 0.000 0.133<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.000 0.743 0.133 0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.000 0.133 0.837 0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.000 0.133 0.000 0.000 0.837<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">atomic mag. moment = 0.178309<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am wondering if it means Ni(+2, d8) or not.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Kosuke Nakano<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Asahi Glass Co., Japan.<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:12.0pt;font-family:"ＭＳ Ｐゴシック""><br>
<br>
<br>
<o:p></o:p></span></p>
<pre><span lang="EN-US">_______________________________________________<o:p></o:p></span></pre>
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</blockquote>
<p><span lang="EN-US"><o:p> </o:p></span></p>
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