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<p>Just a thought, maybe it doesn't help, but have you checked the
:log file for which programs are involved in your calculation.
Then, used that to check if there are differences in the code for
those programs that could affect your calculation using the
updates list on WIEN2k website:<br>
</p>
<p><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
</p>
<p>For example, if you see lapw1 in your :log file, do you see any
change to SRC_lapw1 in the update list that could effect your
calculation?</p>
<p>Similarly, are there any fixes from the mailing list archive that
you have applied to the WIEN2k 17.1 code [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html</a>
] and/or WIEN2k 16.1 code that look like they could cause
differences in your calculation? Or are you using the original
code packages without any modifications?</p>
<p>What compilers did you use to build WIEN2k? For the
2016/2017/2018 Intel compilers, there seems to be a lot of reports
in the mailing list indicating that many calculations run fine but
some calculations that would normally run fine consistently fail
but somewhat randomly such that corruption of file data might be
caused by Intel compiler bugs or breaking of older file I/O code
to improve the compliance with more recent Fortran specifications
[
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17253.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17253.html</a>
]. If there are differences in code files, the compiler might
optimize differently producing different executable instructions.
If your not already using -O0 [
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/node/677989">https://software.intel.com/en-us/node/677989</a> ] for both the WIEN2k
16.1 and WIEN2k 17.1 compiler settings, you could try that to see
if it makes a difference or not.<br>
</p>
<div class="moz-cite-prefix">On 4/26/2018 8:08 AM, Kefeng wang
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGfk4cg4qowa4-uK-OKsp=M1Fkof-v13zUOcvt9d1NdbJ4twLw@mail.gmail.com">
<div dir="ltr"><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Dear
Dr. Tran,</span>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><br>
</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">Thanks. </div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><br>
</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">I
checked the input files carefully and repeated both of them
twice. I still obtained the same results. For all of them, the
SCF convergence has been reached and there is no error
observed.</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"> </div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">:DIS at
the last iteration for wien17.1 is 0.000038 and for wien16.1
is 0.000190.</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><br>
</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">Best,</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">K.
Wang</div>
</div>
</blockquote>
<br>
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