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<p>As mentioned at<br>
</p>
<p><a class="moz-txt-link-freetext" href="http://qe-forge.org/pipermail/pw_forum/2016-May/109991.html">http://qe-forge.org/pipermail/pw_forum/2016-May/109991.html</a><br>
</p>
Maybe this happens when VBM, CBM, and Efermi are the same, and Egap
is 0.<br>
<br>
In your case.outputtrans, are the values like that under the "OUTPUT
from BANDANA" section?<br>
<br>
If so, I think it was mentioned at<br>
<br>
<a class="moz-txt-link-freetext" href="http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=4&t=9660&p=14325#p14325">http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=4&t=9660&p=14325#p14325</a><br>
<br>
that increasing lpfac in case.intrans or fixing a problem with the
case.energy[up/dn] input may have resolved this.<br>
<br>
A common problem with case.energy occurs if a file from the WIEN2k
scf calculation is not used:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11759.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11759.html</a><br>
<br>
From a code perspective, it looks like this error may be coming from
lines in boltztrap-1.2.5\src\fermiintegrals.F90:<br>
<br>
if (iiter > 999 .or. abs(sumelec-sumelec_target) >
1.d-12) then<br>
write (*,*) 'Error - Fermi level was not found for doping ',
idoping, ' at temperature ', temp<br>
end if<br>
<br>
So it looks like the number of iterations (iiter) became too large
(i.e., greater than 999) during the search for the Efermi or it
looks like the absolute value of the difference between the sumelec
and sumelec_target was greater than zero (where the 1.d-12 is used
as a tolerance to represent zero as floating-point arithmetic is
inherently inexact such that floating point numbers might not always
compare properly for exact equality [
<a class="moz-txt-link-freetext" href="https://stackoverflow.com/questions/20764911/floating-point-numbers-equality">https://stackoverflow.com/questions/20764911/floating-point-numbers-equality</a>
,
<a class="moz-txt-link-freetext" href="https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/">https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/</a>
, <a class="moz-txt-link-freetext" href="http://www.lahey.com/float.htm">http://www.lahey.com/float.htm</a> ]).<br>
<br>
<div class="moz-cite-prefix">On 7/30/2017 11:11 AM, chin Sabsu
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:48488698.3142669.1501434697051@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div id="yui_3_16_0_ym19_1_1501432762551_3694">Dear Users,</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694">After successful
attempt of electronic, optical and magnetic properties, I
tried to run Boltztrap calculation.</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">In an
alloyed compound with different doping level concentrations, I
encountered below error.</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694"><br>
</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">"Error
- Fermi level was not found for doping"<br>
</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr"><br>
</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">Please
suggest me:</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">What
does it mean and how to overcome this situation.</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr"><br>
</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr"><br>
</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">Thanks
in advance and help will be highly appreciated.</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr"><br>
</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">Thank
you</div>
<div id="yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">Chin</div>
</div>
</blockquote>
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