[Wien] mstar: Error: dM is not finite

[Gavin Abo]

Based on the error message, it looks like it is/was caused by a typo.

Probably there is

WIEN2k after May 2020 (the case.mommat2 file is not a fixed format)

However, it may be missing the ! to be a comment line

! WIEN2k after May 2020 (the case.mommat2 file is not a fixed format)

On 12/6/2021 2:34 AM, Dr. K. C. Bhamu wrote:
> 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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