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<font color="#000099">See comments below:<br>
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cite="mid:CAJYci+QCEwhhOK6Q6AE4kPNs3VQ9kP6inHGe_XyD35hJDcVYNQ@mail.gmail.com"
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<div><b>For TiC</b> (I already posted this
query few month ago and got a quick reply
from Prof. Marks)<br>
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<a moz-do-not-send="true"
href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html</a><br>
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<div dir="ltr">Reply from Prom Marks was<br>
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"You do not have a problem! The charge
convergence is very sensitive to
numerical issues, so using -cc 0.0001
demands a lot and is probably not a
good idea"<br>
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<pre>I ran calculation via w2web and also with terminal with -cc 0.0001 (suggested in UG) or -ec 0.0001.
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<pre>It conversed again in 14 cycles.
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<pre>Any comment why it is not conversing at 11 iterations? </pre>
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<font color="#000099">This should be simply because your calculation
takes 14 cycles to satisfy your convergence criteria (-cc 0.0001
or -ec 0.0001).</font><br>
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<pre>I want it in with 11 iterations.
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<font color="#000099">You could force it to stop in the 11th
iteration by using the -i option (e.g., run_lapw -i 11 </font><font
color="#000099">-cc 0.0001), but then it would not reach </font><font
color="#000099">the convergence criteria (-cc 0.0001).<br>
<br>
Not being able to reproduce </font><font color="#000099"><font
color="#000099">'exactly' the results of</font></font><font
color="#000099"><font color="#000099"> </font>the examples like
TiC in the userguide is normal.<br>
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The TiC calculation in the usersguide should be from one of the
old WIEN2k versions. It was also likely done using an old version
of ifort/mkl.<br>
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The reason it converges in 14 instead of 11 cycles is likely
because a combination of:<br>
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a. You might have slightly different input parameters somewhere.<br>
<br>
b. Changes to the WIEN2k code (fixes and improvements have been
made since then to programs like lapw1, lapw2, mixer [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a> ]; the examples might have
been produced without the -in1ef switch behavior, but it is now
coded to always use the -in1ef behavior [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08632.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08632.html</a>
]).<br>
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c. Numerical result</font><font color="#000099"><font
color="#000099"> </font>differences </font><font
color="#000099"><font color="#000099"><font color="#000099">(from
rounding errors) </font></font>due to hardware and software
(compiler and math libraries) [
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list">https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list</a>
, <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/topic/299617">https://software.intel.com/en-us/forums/topic/299617</a> ,
<a class="moz-txt-link-freetext" href="http://science.slashdot.org/story/13/07/28/137209/same-programs--different-computers--different-weather-forecasts">http://science.slashdot.org/story/13/07/28/137209/same-programs--different-computers--different-weather-forecasts</a>
].</font><br>
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