[Wien] mstar: Error: dM is not finite

[Dr. K. C. Bhamu]

with dEtol = 1e-3 I could finish it.

Thanks

On Mon, Dec 6, 2021 at 2:12 AM Rubel, Oleg <rubelo at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Laurence Marks <laurence.marks at 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 <gabo13279 at gmail.com<mailto:
> gabo13279 at 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
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