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<p>According to the README.md at [1], read_mommat_pij.f90 has to be
modified for WIEN2k 19.1. Did you do that? If you didn't do that
it might explain why your <font color="#0000ff">dEij(n,k)</font>
and <font color="#0000ff">dEij(m,k)</font> values are both zero.</p>
<p>In the mstar.f90 source code (from lines 422 and 423) [2], you
can see that <font color="#ff8000">dE</font> needs to be non-zero
to have a computed value for <font color="#008000">dM</font>. If
<font color="#ff8000">dE</font> is zero then it causes a divide by
zero [3] that is an incomputable computer mathematical operation
such that <font color="#008000">dM</font> would be undefined
(which is why the "<font color="#804000">Error: <font
color="#008000">dM</font> is not finite</font>").<br>
</p>
<p>line 422: <font color="#ff8000">dE</font> = -<font
color="#0000ff">dEij(n,k)</font>/2 -<font color="#0000ff">dEij(m,k)</font>/2<br>
line 423: <font color="#008000">dM</font> = p2/<font
color="#ff8000">dE</font><br>
</p>
[1] <a class="moz-txt-link-freetext" href="https://github.com/rubel75/mstar">https://github.com/rubel75/mstar</a><br>
[2] <a class="moz-txt-link-freetext" href="https://github.com/rubel75/mstar/blob/master/mstar.f90">https://github.com/rubel75/mstar/blob/master/mstar.f90</a><br>
[3] <a class="moz-txt-link-freetext" href="https://www.math.utah.edu/~pa/math/0by0.html">https://www.math.utah.edu/~pa/math/0by0.html</a><br>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 12/5/2021 1:30 AM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJYci+QzuhiMqBnqD7_6uuShgQazAXt9h5PPNu4g+4iPHE1ayA@mail.gmail.com">
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<div class="gmail_default" style="font-size:large">Dear Prof.
Oleg,</div>
<div class="gmail_default" style="font-size:large">I am
running mstar with Wien2k_19.1 with PBE+SO (20000 kpt,
rkmax=8, lvns =6).</div>
<div class="gmail_default" style="font-size:large">I am getting
ebelow error:</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large"> KP: 1876
bands: 856 progress: 75%<br>
KP: 1877 bands: 854 progress: 75%<br>
</div>
<div class="gmail_default" style="font-size:large"> ikpt =
1878<br>
n = 39<br>
k = 40<br>
m = 39<br>
alpha = 1<br>
beta = 1<br>
pij(alpha,n,k) = (-3.6972599E-06,1.5258900E-06)<br>
pij(beta,k,m) = (-3.6972599E-06,-1.5258900E-06)<br>
pij(beta,n,k) = (-3.6972599E-06,1.5258900E-06)<br>
pij(alpha,k,m) = (-3.6972599E-06,-1.5258900E-06)<br>
<font color="#0000ff"> dEij(n,k) = 0.0000000E+00<br>
dEij(m,k) = 0.0000000E+00</font><br>
<font color="#008000"> dM = (-Infinity,NaN)</font><br>
dE = 0.0000000E+00<br>
p2 = (3.1996142E-11,0.0000000E+00)<br>
<font color="#804000">Error: <font color="#008000">dM</font>
is not finite</font><br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Should I do a
fresh calculation with less number of k-points or the error is
about something else?</div>
<div class="gmail_default" style="font-size:large">Let me know
if I need to share any files.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Thanks
and regards</div>
<div class="gmail_default" style="font-size:large">Bhamu</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAJYci+QzuhiMqBnqD7_6uuShgQazAXt9h5PPNu4g+4iPHE1ayA@mail.gmail.com"></blockquote>
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