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<p style="margin-top:0;margin-bottom:0">Dear Dr. Tran and Dr.Gavin Abo</p>
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<p style="margin-top:0;margin-bottom:0">Thank you for your responses. I will try through those and let you know any difficulties.</p>
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<p style="margin-top:0;margin-bottom:0">Thank you</p>
<p style="margin-top:0;margin-bottom:0">Jayangani</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at><br>
<b>Sent:</b> Friday, July 26, 2019 6:06:05 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] how to control occupancy matrix</font>
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<div class="PlainText">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" <jir520@mail.usask.ca><br>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at><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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