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<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>
<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>
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>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? 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>
[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[2] <a class="moz-txt-link-freetext" href="http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf">http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf</a><br>
<br>
<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"
cite="mid:alpine.LSU.2.11.1707021521490.16363@cynapx">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>
<br>
</blockquote>
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