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<div class="moz-cite-prefix">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 class="moz-txt-link-abbreviated" href="mailto:kosuke.nakano@agc.com">kosuke.nakano@agc.com</a> wrote:<br>
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<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 class="moz-txt-link-rfc2396E" 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>
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