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<p>Dear Gavin</p>
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<div> Thank you for your notes<br>
<br>
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<div><font face="Times New Roman">Also, is the following line in case.in0 okay?<br>
<br>
TOT 28 BE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) <br>
<span style="color: rgb(0, 111, 201);">Yes it is ok.</span><br>
<br>
Section "4.5.7 Onsite-exact-exchange and hybrid functionals for correlated electrons" on page 49 in the WIEN2k 16.1 usersguide [1] seems to show that a keyword for EECE is needed like XC_REVTPSS:<br>
<br>
<span style="color: rgb(0, 111, 201);">When I used EECE it gives the error. After the suggestion of Prof Blaha that to use HYBR it went well, however crashes later.</span><br>
<br>
TOT XC_REVTPSS (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)</font><br>
<p><font face="Times New Roman">Then, in section "4.5.10 modified Becke-Johnson potential (mBJ) for band gaps" on page 56 of the usersguide [1], it says init_mbj_lapw should automatically change that line in case.in0 to:</font></p>
<p><font face="Times New Roman">TOT XC_MBJ (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p>In section "7.1.3 Input" on page 111 [1] it shows the MBJ flag should be <font face="Times New Roman">
XC_MBJ. Are you using an older WIEN2k version or the init_mbj_lapw put the 28 in your case.in0?
<br>
</font></p>
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</font></p>
<p><font face="Times New Roman"><span style="color: rgb(0, 111, 201);">I use version 16.1 b</span><span style="color: rgb(0, 111, 201);">ut
</span><font face="Times New Roman"><span style="color: rgb(0, 111, 201);">init_mbj_lapw put the 28</span></font><span style="color: rgb(0, 111, 201);"> put 28. I will try using
</span><font face="Times New Roman"><span style="color: rgb(0, 111, 201);">XC_MBJ</span><span style="color: rgb(0, 111, 201);"> instead.</span></font><br>
</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">In older versions, it did use the number 28, such as that seen in section "</font><font face="Times New Roman">7.1.3 Input" on page 85 (pdf page 100) in the WIEN2k 11.1 usersguide [2].<br>
</font></p>
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[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" id="LPlnk947827" previewremoved="true">
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
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<a id="LPUrlAnchor_14990121593520.32802722466793655" style="text-decoration: none;" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" target="_blank">WIEN2k</a></div>
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susi.theochem.tuwien.ac.at</div>
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WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties User’s Guide, WIEN2k 16.1 (Release 12/12/2016) Peter Blaha</div>
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[2] <a class="moz-txt-link-freetext" href="http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf" id="LPlnk649494" previewremoved="true">
http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf</a>
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<a id="LPUrlAnchor_14990121595820.10264973344591644" style="text-decoration: none;" href="http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf" target="_blank">WIEN2k - Carnegie Mellon University</a></div>
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euler.phys.cmu.edu</div>
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WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties User’s Guide, WIEN2k 11.1 (Release 11.04.2011) Peter Blaha</div>
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<div class="moz-cite-prefix">On 7/2/2017 7:23 AM, <a class="moz-txt-link-abbreviated" href="mailto:tran@theochem.tuwien.ac.at">
tran@theochem.tuwien.ac.at</a> wrote:<br>
</div>
<blockquote type="cite">Is Au-mBJ-eecee.r2v empty? <br>
Did you initialized the calculation with init_mbj_lapw? <br>
<br>
<br>
<br>
On Sunday 2017-07-02 09:58, Osama Yassin wrote: <br>
<br>
<blockquote type="cite">Date: Sun, 2 Jul 2017 09:58:41 <br>
From: Osama Yassin <a class="moz-txt-link-rfc2396E" href="mailto:oayassin63@outlook.com">
<oayassin63@outlook.com></a> <br>
Reply-To: A Mailing list for WIEN2k users <a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at">
<wien@zeus.theochem.tuwien.ac.at></a> <br>
To: A Mailing list for WIEN2k users <a class="moz-txt-link-rfc2396E" href="mailto:Wien@zeus.theochem.tuwien.ac.at">
<Wien@zeus.theochem.tuwien.ac.at></a> <br>
Subject: [Wien] A quiry on TBmBJ+EECE calculations. <br>
<br>
<br>
Dear Prof Blaha and Wien2k users, <br>
<br>
<br>
In a previous post it is inferred that we can do mBJ+eece calculations. <br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14711.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14711.html</a>
<br>
<br>
<br>
Using Wien2k version 16.1, I did successful TBmBJ caluctions. But when including eece ( case.ineece, case.indm and case.inorb exist) in the calculation
<br>
it produces the following error <br>
<br>
forrtl: severe (64): input conversion error, unit 11, file /home/osama/WIEN2k/Au-mBJ-eecee/Au-mBJ-eecee.r2v
<br>
Image PC Routine Line Source lapw0 000000000055A9AC Unknown Unknown Unknown
<br>
lapw0 000000000058B2EA Unknown Unknown Unknown <br>
lapw0 000000000058883B Unknown Unknown Unknown <br>
lapw0 0000000000441F54 MAIN__ 2088 lapw0.F <br>
lapw0 000000000040372E Unknown Unknown Unknown <br>
libc-2.23.so 00002B2EE5037731 __libc_start_main Unknown Unknown <br>
lapw0 0000000000403629 Unknown Unknown Unknown <br>
0.071u 0.006s 0:00.07 100.0% 0+0k 0+136io 0pf+0w <br>
By inspecting the case.in0 file and include the EECE switch as prescribed in the usersguide (pages 110-113) nothing went well.
<br>
<br>
<br>
- So, does mBJ+eece work in Wien2k 16.1?. <br>
<br>
- Is the following format of case.in0 correct <br>
<br>
<br>
TOT 28 BE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) <br>
R2V EECE IFFT (R2V) <br>
30 30 30 2.00 1 min IFFT-parameters, enhancement factor, iprint <br>
<br>
Best regards <br>
<br>
<br>
Osama <br>
<br>
Sent from Outlook <br>
<br>
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