<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-size:large">Thanks Prof Oleg,</div><div class="gmail_default" style="font-size:large">See my inlined answers.</div></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 6, 2021 at 2:12 AM Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca">rubelo@mcmaster.ca</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"><br>
What is your <span class="gmail_default" style="font-size:large"></span>dEtol? (A meaningful value is 1e-4 ... 1e-6 Ry). </blockquote><div><span class="gmail_default" style="font-size:large"></span><span style="font-size:large">I am using dEtol=1e-5</span></div><div><span class="gmail_default" style="font-size:large"></span> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> What happens if you raise dEtol? </blockquote><div><span class="gmail_default" style="font-size:large">Let me check it. It takes nearly 1 hr to finish the post-processing and the mommat file is 74GB large so I do not think I can share it with you by any means. </span> </div><div><br></div><div><br></div><div><div class="gmail_default" style="font-size:large">Regards</div><div class="gmail_default" style="font-size:large">Bhamu</div><br></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Do you mind sharing a link with the mommat file?<br>
<br>
Thank you<br>
Oleg<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>><br>
Sent: Sunday, December 5, 2021 14:41<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] mstar: Error: dM is not finite<br>
<br>
Obviously the line should be something like<br>
dM = p2*dE/(dE*dE+1D-16)<br>
<br>
---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi<br>
<br>
On Sun, Dec 5, 2021, 7:23 PM Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank">gabo13279@gmail.com</a><mailto:<a href="mailto:gabo13279@gmail.com" target="_blank">gabo13279@gmail.com</a>>> wrote:<br>
<br>
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 dEij(n,k) and dEij(m,k) values are both zero.<br>
<br>
In the mstar.f90 source code (from lines 422 and 423) [2], you can see that dE needs to be non-zero to have a computed value for dM. If dE is zero then it causes a divide by zero [3] that is an incomputable computer mathematical operation such that dM would be undefined (which is why the "Error: dM is not finite").<br>
<br>
line 422: dE = -dEij(n,k)/2 -dEij(m,k)/2<br>
line 423: dM = p2/dE<br>
<br>
[1] <a href="https://github.com/rubel75/mstar" rel="noreferrer" target="_blank">https://github.com/rubel75/mstar</a><<a href="https://urldefense.com/v3/__https://github.com/rubel75/mstar__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_6TYYaogQ$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://github.com/rubel75/mstar__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_6TYYaogQ$</a>><br>
[2] <a href="https://github.com/rubel75/mstar/blob/master/mstar.f90" rel="noreferrer" target="_blank">https://github.com/rubel75/mstar/blob/master/mstar.f90</a><<a href="https://urldefense.com/v3/__https://github.com/rubel75/mstar/blob/master/mstar.f90__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_66qkrE4g$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://github.com/rubel75/mstar/blob/master/mstar.f90__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_66qkrE4g$</a>><br>
[3] <a href="https://www.math.utah.edu/~pa/math/0by0.html" rel="noreferrer" target="_blank">https://www.math.utah.edu/~pa/math/0by0.html</a><<a href="https://urldefense.com/v3/__https://www.math.utah.edu/*pa/math/0by0.html__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_5w-17Opg$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://www.math.utah.edu/*pa/math/0by0.html__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_5w-17Opg$</a>><br>
<br>
On 12/5/2021 1:30 AM, Dr. K. C. Bhamu wrote:<br>
Dear Prof. Oleg,<br>
I am running mstar with Wien2k_19.1 with PBE+SO (20000 kpt, rkmax=8, lvns =6).<br>
I am getting ebelow error:<br>
<br>
KP: 1876 bands: 856 progress: 75%<br>
KP: 1877 bands: 854 progress: 75%<br>
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>
dEij(n,k) = 0.0000000E+00<br>
dEij(m,k) = 0.0000000E+00<br>
dM = (-Infinity,NaN)<br>
dE = 0.0000000E+00<br>
p2 = (3.1996142E-11,0.0000000E+00)<br>
Error: dM is not finite<br>
<br>
Should I do a fresh calculation with less number of k-points or the error is about something else?<br>
Let me know if I need to share any files.<br>
<br>
Thanks and regards<br>
Bhamu<br>
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</blockquote></div></div>