[Wien] mstar: Error: dM is not finite

[Dr. K. C. Bhamu]

Thanks Gavin,

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.

read_mommat_pij.f90(47): error #5082: Syntax error, found IDENTIFIER
'AFTER' when expecting one of: ( : % [ . = =>
    WIEN2k after May 2020 (the case.mommat2 file is not a fixed format)
-----------^
compilation aborted for read_mommat_pij.f90 (code 1)
make: *** [read_mommat_pij.o] Error 1

Regards
Bhamu

On Mon, Dec 6, 2021 at 12:53 AM Gavin Abo <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
> [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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