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<div style="color: rgb(0, 0, 0);">Dear Tran,<br>
<br>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Is Au-mBJ-eecee.r2v empty?<br>
<br>
No it is not empty.<br>
<br>
Did you initialized the calculation with init_mbj_lapw?<br>
Yes I did using init_mbj_lapw from the Util menu.<br>
<br>
Thank you!<br>
<br>
Osama<br>
<br>
<br>
<br>
On Sunday 2017-07-02 09:58, Osama Yassin wrote:<br>
<br>
>Date: Sun, 2 Jul 2017 09:58:41<br>
>From: Osama Yassin <oayassin63@outlook.com><br>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at><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 href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14711.html" id="LPlnk908618" previewremoved="true">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 <br>
>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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