<div dir="ltr">BTW, the spin-orbit coupling was included in the calculation.<div><br></div><div>Best,</div><div><br></div><div>Bin</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jul 31, 2015 at 4:20 PM, Bin Shao <span dir="ltr"><<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Gavin Abo,<div><br></div><div>Thank you for your reply. The previous post is very helpful. </div><div><br></div><div>But I am confused about the occupation number in my dmat files. According to previous post, for atom 13 (Gd^3+ f7) the occupation numbers of m = 3 2 1 0 -1 -2 -3 orbital in majority spin are <span style="font-size:12.8000001907349px"> </span><span style="font-size:12.8000001907349px">5.76270339E-01, </span><span style="font-size:12.8000001907349px">5.76633315E-01, </span><span style="font-size:12.8000001907349px"> </span><span style="font-size:12.8000001907349px">5.77158509E-01, </span><span style="font-size:12.8000001907349px"> 5.75297567E-01, </span><span style="font-size:12.8000001907349px">5.77143274E-01, </span><span style="font-size:12.8000001907349px">5.76633315E-01</span><span style="font-size:12.8000001907349px"> and </span><span style="font-size:12.8000001907349px">5.76270339E-01, respectively, which are not 1. And I checked the dmatdn files in which the occupation numbers are almost zero. Why the occupation numbers in majority spin are not equal to 1?</span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px">Best,</span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px">Bin</span></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao <span dir="ltr"><<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Gavin Abo,<div><br></div><div>Thank you so much!</div><div><br></div><div>Best,</div><div><br></div><div>Bin</div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
<div bgcolor="#FFFFFF" text="#000000">
<font color="#3333ff">See below.</font><span><br>
<br>
<blockquote type="cite">
<div dir="ltr">
<div>I don't know the format of the dmat file, would you please
explain it? following is the context of a dmatup file. Thank
you in advance!</div>
</div>
</blockquote>
<br>
</span><font color="#3333ff">The numbers on the following two lines are
followed by their corresponding labels of what they should be.</font><span><br>
<br>
<blockquote type="cite">
<div dir="ltr">
<div>
<div> 13 atom density matrix</div>
<div> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global
orthogonal system</div>
</div>
</div>
</blockquote>
<br>
</span><font color="#3333ff">Refer to the previous post in the mailing list
by Dr. Cottenier [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html</a>
]. The numbers below should be for the (2*L+1)x</font><font color="#3333ff">(2*L+1) density matrix of complex numbers, which
is a </font><font color="#3333ff"><font color="#3333ff">7x7
matrix as L=3 above</font>.<br>
</font><div><div><br>
<blockquote type="cite">
<div dir="ltr">
<div>
<div> 5.76270339E-01 0.00000000E+00 -8.66790974E-08
3.29043727E-08</div>
<div> -2.24161752E-07 1.72347313E-07 5.58531331E-05
2.30086491E-04</div>
<div> -5.37530708E-07 -7.01312031E-07 1.98862942E-09
-8.58493382E-09</div>
<div> 5.78151009E-04 -3.74224657E-04</div>
<div> -8.66790974E-08 -3.29043727E-08 5.76633315E-01
0.00000000E+00</div>
<div> 5.57130017E-08 -4.36780408E-08 -1.21969818E-07
1.46047202E-07</div>
<div> 5.90667580E-05 -9.47502784E-05 -4.68993581E-07
-5.95444548E-07</div>
<div> -1.98862942E-09 8.58493382E-09</div>
<div> -2.24161752E-07 -1.72347313E-07 5.57130017E-08
4.36780408E-08</div>
<div> 5.77158509E-01 0.00000000E+00 -6.12646581E-10
-1.11388230E-09</div>
<div> -1.47774878E-07 9.52462899E-07 -5.90667580E-05
9.47502784E-05</div>
<div> -5.37530708E-07 -7.01312031E-07</div>
<div> 5.58531331E-05 -2.30086491E-04 -1.21969818E-07
-1.46047202E-07</div>
<div> -6.12646581E-10 1.11388230E-09 5.75297567E-01
0.00000000E+00</div>
<div> 6.12646581E-10 1.11388230E-09 -1.21969818E-07
1.46047202E-07</div>
<div> -5.58531331E-05 -2.30086491E-04</div>
<div> -5.37530708E-07 7.01312031E-07 5.90667580E-05
9.47502784E-05</div>
<div> -1.47774878E-07 -9.52462899E-07 6.12646581E-10
-1.11388230E-09</div>
<div> 5.77158509E-01 0.00000000E+00 -5.57130017E-08
4.36780408E-08</div>
<div> -2.24161752E-07 1.72347313E-07</div>
<div> 1.98862942E-09 8.58493382E-09 -4.68993581E-07
5.95444548E-07</div>
<div> -5.90667580E-05 -9.47502784E-05 -1.21969818E-07
-1.46047202E-07</div>
<div> -5.57130017E-08 -4.36780408E-08 5.76633315E-01
0.00000000E+00</div>
<div> 8.66790974E-08 -3.29043727E-08</div>
<div> 5.78151009E-04 3.74224657E-04 -1.98862942E-09
-8.58493382E-09</div>
<div> -5.37530708E-07 7.01312031E-07 -5.58531331E-05
2.30086491E-04</div>
<div> -2.24161752E-07 -1.72347313E-07 8.66790974E-08
3.29043727E-08</div>
<div> 5.76270339E-01 0.00000000E+00</div>
</div>
</div>
</blockquote>
<br>
</div></div><font color="#3333ff">The lines below have the same format as above,
but for atom 14.</font><div><div><br>
<br>
<blockquote type="cite">
<div dir="ltr">
<div>
<div> 14 atom density matrix</div>
<div> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global
orthogonal system</div>
<div> 5.76261515E-01 0.00000000E+00 1.30110587E-07
-3.87381465E-08</div>
<div> -2.25277705E-07 1.75501792E-07 -1.15173902E-04
-3.27901601E-04</div>
<div> -5.32417957E-07 -6.82260781E-07 -6.72709049E-09
-7.82570204E-09</div>
<div> 5.56822811E-04 -3.92737053E-04</div>
<div> 1.30110587E-07 3.87381465E-08 5.76667494E-01
0.00000000E+00</div>
<div> -7.75148059E-08 4.53572943E-08 -1.16875692E-07
1.48407965E-07</div>
<div> -4.07689274E-05 1.00478739E-04 -4.68619014E-07
-5.95991576E-07</div>
<div> 6.72709049E-09 7.82570204E-09</div>
<div> -2.25277705E-07 -1.75501792E-07 -7.75148059E-08
-4.53572943E-08</div>
<div> 5.77143274E-01 0.00000000E+00 1.03693597E-08
1.14348564E-08</div>
<div> -1.32001537E-07 9.39887986E-07 4.07689274E-05
-1.00478739E-04</div>
<div> -5.32417957E-07 -6.82260781E-07</div>
<div> -1.15173902E-04 3.27901601E-04 -1.16875692E-07
-1.48407965E-07</div>
<div> 1.03693597E-08 -1.14348564E-08 5.75319573E-01
0.00000000E+00</div>
<div> -1.03693597E-08 -1.14348564E-08 -1.16875692E-07
1.48407965E-07</div>
<div> 1.15173902E-04 3.27901601E-04</div>
<div> -5.32417957E-07 6.82260781E-07 -4.07689274E-05
-1.00478739E-04</div>
<div> -1.32001537E-07 -9.39887986E-07 -1.03693597E-08
1.14348564E-08</div>
<div> 5.77143274E-01 0.00000000E+00 7.75148059E-08
-4.53572943E-08</div>
<div> -2.25277705E-07 1.75501792E-07</div>
<div> -6.72709049E-09 7.82570204E-09 -4.68619014E-07
5.95991576E-07</div>
<div> 4.07689274E-05 1.00478739E-04 -1.16875692E-07
-1.48407965E-07</div>
<div> 7.75148059E-08 4.53572943E-08 5.76667494E-01
0.00000000E+00</div>
<div> -1.30110587E-07 3.87381465E-08</div>
<div> 5.56822811E-04 3.92737053E-04 6.72709049E-09
-7.82570204E-09</div>
<div> -5.32417957E-07 6.82260781E-07 1.15173902E-04
-3.27901601E-04</div>
<div> -2.25277705E-07 -1.75501792E-07 -1.30110587E-07
-3.87381465E-08</div>
<div> 5.76261515E-01 0.00000000E+00</div>
</div>
</div>
</blockquote>
</div></div></div>
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<br></span></blockquote></div><span><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Bin Shao</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px">Postdoc</div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Department of Physics, </span><span style="line-height:1.5">Tsinghua University</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Beijing 100084, P. R. China</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Email: <span><a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a></span></span></div></div></div>
</span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Bin Shao</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px">Postdoc</div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Department of Physics, </span><span style="line-height:1.5">Tsinghua University</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Beijing 100084, P. R. China</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Email: <span><a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a></span></span></div></div></div>
</div>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Bin Shao</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px">Postdoc</div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Department of Physics, </span><span style="line-height:1.5">Tsinghua University</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Beijing 100084, P. R. China</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Email: <span><a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a></span></span></div></div></div>
</div>