<div dir="auto">Compare the numbers -- it should be obvious!<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 31, 2019, 00:55 Ranasinghe, Jayangani <<a href="mailto:jir520@mail.usask.ca">jir520@mail.usask.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p style="margin-top:0;margin-bottom:0">Dear Wien2k community</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I couldn't fully understand the format of case.dmatup/dn.
<br>
</p>
<p style="margin-top:0;margin-bottom:0">As Dr. Tran said, in init.f, I could see "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)"</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">However, I couldn't match it with my output.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<div> 1 atom density matrix<br>
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br>
2.3099740451500E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
1.5580860594598E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
-1.7305140818674E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
-1.6763253156769E-01 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 5.4557511928039E-02 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 8.4579052885079E-03 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 3.0032529797258E-02 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
1.5580860594598E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
3.2530979619819E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
-2.7026102102781E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
-1.7305140818674E-01 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 8.4579052885079E-03 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 5.3488899712734E-02 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 8.4579052885079E-03 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
-1.7305140818674E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
-2.7026102102781E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
3.2530979619819E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
1.5580860594598E-01 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 3.0032529797258E-02 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 8.4579052885079E-03 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00 5.4557511928039E-02 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
-1.6763253156769E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
-1.7305140818674E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
1.5580860594598E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br>
2.3099740451500E-01 0.0000000000000E+00</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>in the corresponding case.scf2 I see:</div>
<div>
<div> Density matrix block, real part. L= 3<br>
0.23097 0.00000 0.15582 0.00000 -0.17306 0.00000 -0.16764<br>
0.00000 0.05457 0.00000 0.00844 0.00000 0.03003 0.00000<br>
0.15582 0.00000 0.32532 0.00000 -0.27026 0.00000 -0.17306<br>
0.00000 0.00844 0.00000 0.05347 0.00000 0.00844 0.00000<br>
-0.17306 0.00000 -0.27026 0.00000 0.32532 0.00000 0.15582<br>
0.00000 0.03003 0.00000 0.00844 0.00000 0.05457 0.00000<br>
-0.16764 0.00000 -0.17306 0.00000 0.15582 0.00000 0.23097</div>
<br>
</div>
case.scf2 okay for me. But can someone please let me know how the rows in case.dmat are labled??</div>
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</div>
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Thank you very much for your time <br>
</div>
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Jayangani<br>
<p></p>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_-8651121196813220737divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of <a href="mailto:tran@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">tran@theochem.tuwien.ac.at</a> <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">tran@theochem.tuwien.ac.at</a>><br>
<b>Sent:</b> Friday, July 26, 2019 6:06:05 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] how to control occupancy matrix</font>
<div> </div>
</div>
<div class="m_-8651121196813220737BodyFragment"><font size="2"><span style="font-size:11pt">
<div class="m_-8651121196813220737PlainText">Hi,<br>
<br>
The steps are:<br>
<br>
1) Edit the files case.dmatup and case.dmatdn and manually<br>
change the occupation. To understand the format of case.dmatup/dn,<br>
you have to look at how these files are read in<br>
$WIENROOT/SRC_orb/init.f (search for the read(ifile) statements).<br>
<br>
2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and<br>
case.vorbdn.<br>
<br>
3) Do a calculation with the option -orbc:<br>
runsp_lapw -orbc ...<br>
This calculation will force the system to have the chosen occupation.<br>
<br>
4) Save the calculation with save_lapw<br>
<br>
5) Do the final calculation with -orb:<br>
runsp_lapw -orb ...<br>
<br>
F. Tran<br>
<br>
On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote:<br>
<br>
>Date: Fri, 26 Jul 2019 13:35:23<br>
>From: "Ranasinghe, Jayangani" <<a href="mailto:jir520@mail.usask.ca" target="_blank" rel="noreferrer">jir520@mail.usask.ca</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: "<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: [Wien] how to control occupancy matrix<br>
><br>
><br>
>Dear wien2k community<br>
><br>
><br>
>What is the procedure to control the occupancy matrix in Wien2k to tackle the meta-stable states of f-electron<br>
>system?<br>
><br>
><br>
>Thank you<br>
><br>
><br>
>Jayangani<br>
><br>
><br>
><br>
><br>
><br>
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