[Wien] mstar: Error: dM is not finite

[Gavin Abo]

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
[2] https://github.com/rubel75/mstar/blob/master/mstar.f90
[3] https://www.math.utah.edu/~pa/math/0by0.html

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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