[Wien] mstar: Error: dM is not finite

[Dr. K. C. Bhamu]

Thanks Gavin,
I will double check it.

Regards
Bhamu

On Mon, Dec 6, 2021, 8:16 PM Gavin Abo <gabo13279 at gmail.com> wrote:

> 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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