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<div class="moz-cite-prefix">WIEN2k 14.2 had a dftd3 bug [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14330.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14330.html</a>
] that might be the cause of that. Did you try WIEN2k 16.1, which
has the fix for dftd3? <br>
<br>
On 12/30/2016 7:21 AM, Guangqian Ding wrote:<br>
</div>
<blockquote
cite="mid:54b4d95b.12f2.159501b089b.Coremail.dgq@hust.edu.cn"
type="cite">
<p> <span
style="text-align:left;widows:1;text-transform:none;background-color:#ffffff;text-indent:0px;display:inline
!important;font:16px Helvetica, Arial,
sans-serif;white-space:normal;float:none;letter-spacing:normal;color:#000000;word-spacing:0px;-webkit-text-stroke-width:0px;">I
am running wien version 14 on a machine of type DELL with
operating system Fedora, fortran compiler 2013 and math
libraries mkl</span>
</p>
<p> <span
style="text-align:left;widows:1;text-transform:none;background-color:#ffffff;text-indent:0px;display:inline
!important;font:16px Helvetica, Arial,
sans-serif;white-space:normal;float:none;letter-spacing:normal;color:#000000;word-spacing:0px;-webkit-text-stroke-width:0px;">The
purpose of my calculations is to test the dftd3 bandstructure
dispersive correction in Wien2k.</span>
</p>
<p> <span
style="text-align:left;widows:1;text-transform:none;background-color:#ffffff;text-indent:0px;display:inline
!important;font:16px Helvetica, Arial,
sans-serif;white-space:normal;float:none;letter-spacing:normal;color:#000000;word-spacing:0px;-webkit-text-stroke-width:0px;">According
to the userguide, I download and compile the dftd3 code, and
copy the executable dftd3 to wien2k directory.</span>
</p>
<p> <span
style="text-align:left;widows:1;text-transform:none;background-color:#ffffff;text-indent:0px;display:inline
!important;font:16px Helvetica, Arial,
sans-serif;white-space:normal;float:none;letter-spacing:normal;color:#000000;word-spacing:0px;-webkit-text-stroke-width:0px;">The
program stops error when I execute "run_lapw -dftd3", and it
did't give me any error information, the execute result is
like:</span>
</p>
<p> [qindan1@localhost zrs2]$ run_lapw -dftd3<br>
LAPW0 END
</p>
<p> > stop error
</p>
<p> <span
style="text-align:left;widows:1;text-transform:none;background-color:#ffffff;text-indent:0px;display:inline
!important;font:16px Helvetica, Arial,
sans-serif;white-space:normal;float:none;letter-spacing:normal;color:#000000;word-spacing:0px;-webkit-text-stroke-width:0px;">However,
when I test the dftd3 code, it seens like execute
successfully,</span>
</p>
[qindan1@localhost zrs2]$ x dftd3<br>
0.669u 0.008s 0:00.67 98.5% 0+0k 0+24io 0pf+0w<br>
[qindan1@localhost zrs2]$ <br>
<p> <span
style="text-align:left;widows:1;text-transform:none;background-color:#ffffff;text-indent:0px;display:inline
!important;font:16px Helvetica, Arial,
sans-serif;white-space:normal;float:none;letter-spacing:normal;color:#000000;word-spacing:0px;-webkit-text-stroke-width:0px;">Thus,
I don't know what is the prolem with the dftd3 code, Is there
anyone encounter the same question?</span></p>
</blockquote>
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