<div dir="ltr">Dear Prof. Plaha,<div><br></div><div>Thank you for your reply.</div><div><br></div><div>The RMT of atom13 is 2.33 and the QTL013 in scf file is as following</div><div><br></div><div><div>:QTL013: 0.9972 2.7662 0.1691 0.1000 0.9214 0.9214 0.9228 0.0309 0.0324 0.0324 0.0372 0.0372</div><div> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low</div></div><div><br></div><div>the scfdmup file has been deleted.</div><div><br></div><div>When I applied the external magnetic field H = 15 T, the occupation number in the dmatup file is almost 7. While that of H =4 T is the same as that without magnetic field, where the occupation number is almost 3.5.</div><div><br></div><div>Best,</div><div><br></div><div>Bin</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Aug 2, 2015 at 1:52 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">What is your 4f occupation in the corresponding<br>
:QTL013 line in the scf file? Do you find there nearly 7 electrons ?<br>
Also in the scfdmup file you should find a total 4f occupation and the dmat in a more "readable" form.<br>
These quantities and the trace of the dmats must agree.<br>
<br>
Is your RMT unphysically small ?? I'd expect Gd-RMTs of 2.2-2.5 bohr<span class=""><br>
<br>
Am 31.07.2015 um 10:20 schrieb Bin Shao:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear Gavin Abo,<br>
<br>
Thank you for your reply. The previous post is very helpful.<br>
<br>
But I am confused about the occupation number in my dmat files.<br>
According to previous post, for atom 13 (Gd^3+ f7) the occupation<br>
numbers of m = 3 2 1 0 -1 -2 -3 orbital in majority spin are<br>
5.76270339E-01, 5.76633315E-01, 5.77158509E-01, 5.75297567E-01,<br>
5.77143274E-01, 5.76633315E-01 and 5.76270339E-01, respectively, which<br>
are not 1. And I checked the dmatdn files in which the occupation<br>
numbers are almost zero. Why the occupation numbers in majority spin are<br>
not equal to 1?<br>
<br>
Best,<br>
<br>
Bin<br>
<br>
On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao <<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a><br></span><span class="">
<mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>>> wrote:<br>
<br>
Dear Gavin Abo,<br>
<br>
Thank you so much!<br>
<br>
Best,<br>
<br>
Bin<br>
<br>
On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a><br></span><div><div class="h5">
<mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>> wrote:<br>
<br>
See below.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I don't know the format of the dmat file, would you please<br>
explain it? following is the context of a dmatup file. Thank<br>
you in advance!<br>
</blockquote>
<br>
The numbers on the following two lines are followed by their<br>
corresponding labels of what they should be.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
13 atom density matrix<br>
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global<br>
orthogonal system<br>
</blockquote>
<br>
Refer to the previous post in the mailing list by Dr. Cottenier<br>
[<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html</a><br>
]. The numbers below should be for the (2*L+1)x(2*L+1) density<br>
matrix of complex numbers, which is a 7x7 matrix as L=3 above.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
5.76270339E-01 0.00000000E+00 -8.66790974E-08 3.29043727E-08<br>
-2.24161752E-07 1.72347313E-07 5.58531331E-05 2.30086491E-04<br>
-5.37530708E-07 -7.01312031E-07 1.98862942E-09 -8.58493382E-09<br>
5.78151009E-04 -3.74224657E-04<br>
-8.66790974E-08 -3.29043727E-08 5.76633315E-01 0.00000000E+00<br>
5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07<br>
5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07<br>
-1.98862942E-09 8.58493382E-09<br>
-2.24161752E-07 -1.72347313E-07 5.57130017E-08 4.36780408E-08<br>
5.77158509E-01 0.00000000E+00 -6.12646581E-10 -1.11388230E-09<br>
-1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05<br>
-5.37530708E-07 -7.01312031E-07<br>
5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07<br>
-6.12646581E-10 1.11388230E-09 5.75297567E-01 0.00000000E+00<br>
6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07<br>
-5.58531331E-05 -2.30086491E-04<br>
-5.37530708E-07 7.01312031E-07 5.90667580E-05 9.47502784E-05<br>
-1.47774878E-07 -9.52462899E-07 6.12646581E-10 -1.11388230E-09<br>
5.77158509E-01 0.00000000E+00 -5.57130017E-08 4.36780408E-08<br>
-2.24161752E-07 1.72347313E-07<br>
1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07<br>
-5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07<br>
-5.57130017E-08 -4.36780408E-08 5.76633315E-01 0.00000000E+00<br>
8.66790974E-08 -3.29043727E-08<br>
5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09<br>
-5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04<br>
-2.24161752E-07 -1.72347313E-07 8.66790974E-08 3.29043727E-08<br>
5.76270339E-01 0.00000000E+00<br>
</blockquote>
<br>
The lines below have the same format as above, but for atom 14.<br>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
14 atom density matrix<br>
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global<br>
orthogonal system<br>
5.76261515E-01 0.00000000E+00 1.30110587E-07 -3.87381465E-08<br>
-2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04<br>
-5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09<br>
5.56822811E-04 -3.92737053E-04<br>
1.30110587E-07 3.87381465E-08 5.76667494E-01 0.00000000E+00<br>
-7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07<br>
-4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07<br>
6.72709049E-09 7.82570204E-09<br>
-2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08<br>
5.77143274E-01 0.00000000E+00 1.03693597E-08 1.14348564E-08<br>
-1.32001537E-07 9.39887986E-07 4.07689274E-05 -1.00478739E-04<br>
-5.32417957E-07 -6.82260781E-07<br>
-1.15173902E-04 3.27901601E-04 -1.16875692E-07 -1.48407965E-07<br>
1.03693597E-08 -1.14348564E-08 5.75319573E-01 0.00000000E+00<br>
-1.03693597E-08 -1.14348564E-08 -1.16875692E-07 1.48407965E-07<br>
1.15173902E-04 3.27901601E-04<br>
-5.32417957E-07 6.82260781E-07 -4.07689274E-05 -1.00478739E-04<br>
-1.32001537E-07 -9.39887986E-07 -1.03693597E-08 1.14348564E-08<br>
5.77143274E-01 0.00000000E+00 7.75148059E-08 -4.53572943E-08<br>
-2.25277705E-07 1.75501792E-07<br>
-6.72709049E-09 7.82570204E-09 -4.68619014E-07 5.95991576E-07<br>
4.07689274E-05 1.00478739E-04 -1.16875692E-07 -1.48407965E-07<br>
7.75148059E-08 4.53572943E-08 5.76667494E-01 0.00000000E+00<br>
-1.30110587E-07 3.87381465E-08<br>
5.56822811E-04 3.92737053E-04 6.72709049E-09 -7.82570204E-09<br>
-5.32417957E-07 6.82260781E-07 1.15173902E-04 -3.27901601E-04<br>
-2.25277705E-07 -1.75501792E-07 -1.30110587E-07 -3.87381465E-08<br>
5.76261515E-01 0.00000000E+00<br>
</blockquote>
<br>
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<br>
<br>
<br>
<br>
--<br>
Bin Shao<br>
Postdoc<br>
Department of Physics, Tsinghua University<br>
Beijing 100084, P. R. China<br></span>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a> <mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>><span class=""><br>
<br>
<br>
<br>
<br>
--<br>
Bin Shao<br>
Postdoc<br>
Department of Physics, Tsinghua University<br>
Beijing 100084, P. R. China<br></span>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a> <mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>><span class=""><br>
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</span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
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Austria<br>
<a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a></font></span><div class="HOEnZb"><div class="h5"><br>
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</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>
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