<div dir="auto">Thanks Gavin, <div dir="auto">I will double check it.</div><div dir="auto"><br></div><div dir="auto">Regards </div><div dir="auto">Bhamu</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 6, 2021, 8:16 PM Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>Based on the error message, it looks like it is/was caused by a
typo.</p>
<p>Probably there is<br>
</p>
<p><font color="#0000ff"><span>WIEN2k after May 2020
(the case.mommat2 file is not a fixed format)</span></font></p>
<p><span>However, it may be missing the ! to be a
comment line<br>
</span></p>
<p>! <font color="#0000ff">WIEN2k after May 2020 (the case.mommat2
file is not a fixed format)</font><br>
</p>
<div>On 12/6/2021 2:34 AM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Thanks Gavin,</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">If I change
those lines and compile them, then I am getting the below
mentioned syntax error. I think I did not make any mistake
about the line indent.</div>
<div class="gmail_default" style="font-size:large"> </div>
<div class="gmail_default" style="font-size:large">read_mommat_pij.f90(47):
error #5082: Syntax error, found IDENTIFIER 'AFTER' when
expecting one of: ( : % [ . = =><br>
</div>
<div class="gmail_default" style="font-size:large"> <font color="#0000ff">WIEN2k after May 2020 (the case.mommat2 file
is not a fixed format)</font><br>
-----------^<br>
compilation aborted for read_mommat_pij.f90 (code 1)<br>
make: *** [read_mommat_pij.o] Error 1<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Regards</div>
<div class="gmail_default" style="font-size:large">Bhamu</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Dec 6, 2021 at 12:53
AM Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank" rel="noreferrer">gabo13279@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<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 href="https://github.com/rubel75/mstar" target="_blank" rel="noreferrer">https://github.com/rubel75/mstar</a><br>
[2] <a href="https://github.com/rubel75/mstar/blob/master/mstar.f90" target="_blank" rel="noreferrer">https://github.com/rubel75/mstar/blob/master/mstar.f90</a><br>
[3] <a href="https://www.math.utah.edu/~pa/math/0by0.html" target="_blank" rel="noreferrer">https://www.math.utah.edu/~pa/math/0by0.html</a><br>
<div><br>
</div>
<div>On 12/5/2021 1:30 AM, Dr. K. C. Bhamu wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<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>
</div>
</blockquote>
</div>
</blockquote>
</div>
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