with dEtol = 1e-3 I could finish it. Thanks
On Mon, Dec 6, 2021 at 2:12 AM Rubel, Oleg <rub...@mcmaster.ca> wrote: > dE = 0 is very strange. This should no happen. Degenerate states (or > nearly degenerate |dE| < dEtol) are sorted out from the beginning and > treated separately within a degenerate perturbation theory to avoid "dM = > p2/dE". > > What is your dEtol? (A meaningful value is 1e-4 ... 1e-6 Ry). What > happens if you raise dEtol? Do you mind sharing a link with the mommat file? > > Thank you > Oleg > > ________________________________________ > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > Laurence Marks <laurence.ma...@gmail.com> > Sent: Sunday, December 5, 2021 14:41 > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] mstar: Error: dM is not finite > > Obviously the line should be something like > dM = p2*dE/(dE*dE+1D-16) > > --- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu<http://www.numis.northwestern.edu> > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Sun, Dec 5, 2021, 7:23 PM Gavin Abo <gabo13...@gmail.com<mailto: > gabo13...@gmail.com>> wrote: > > 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. > > 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"). > > line 422: dE = -dEij(n,k)/2 -dEij(m,k)/2 > line 423: dM = p2/dE > > [1] https://github.com/rubel75/mstar< > https://urldefense.com/v3/__https://github.com/rubel75/mstar__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_6TYYaogQ$ > > > [2] https://github.com/rubel75/mstar/blob/master/mstar.f90< > https://urldefense.com/v3/__https://github.com/rubel75/mstar/blob/master/mstar.f90__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_66qkrE4g$ > > > [3] https://www.math.utah.edu/~pa/math/0by0.html< > https://urldefense.com/v3/__https://www.math.utah.edu/*pa/math/0by0.html__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_5w-17Opg$ > > > > On 12/5/2021 1:30 AM, Dr. K. C. Bhamu wrote: > Dear Prof. Oleg, > I am running mstar with Wien2k_19.1 with PBE+SO (20000 kpt, rkmax=8, lvns > =6). > I am getting ebelow error: > > KP: 1876 bands: 856 progress: 75% > KP: 1877 bands: 854 progress: 75% > ikpt = 1878 > n = 39 > k = 40 > m = 39 > alpha = 1 > beta = 1 > pij(alpha,n,k) = (-3.6972599E-06,1.5258900E-06) > pij(beta,k,m) = (-3.6972599E-06,-1.5258900E-06) > pij(beta,n,k) = (-3.6972599E-06,1.5258900E-06) > pij(alpha,k,m) = (-3.6972599E-06,-1.5258900E-06) > dEij(n,k) = 0.0000000E+00 > dEij(m,k) = 0.0000000E+00 > dM = (-Infinity,NaN) > dE = 0.0000000E+00 > p2 = (3.1996142E-11,0.0000000E+00) > Error: dM is not finite > > Should I do a fresh calculation with less number of k-points or the error > is about something else? > Let me know if I need to share any files. > > Thanks and regards > Bhamu > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_7JRfDjLw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_6th4E_9Q$ > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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