Re: [Wien] mstar: Error: dM is not finite

[Rubel, Oleg]

Even if the whole mommat file cannot be shared (too large size, many k points), 
it would be still interesting to see its part related to the problematic k 
point.

Oleg


From: Wien  on behalf of Dr. K. C. 
Bhamu 
Sent: Monday, December 6, 2021 06:05
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] mstar: Error: dM is not finite

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

Thanks

On Mon, Dec 6, 2021 at 2:12 AM Rubel, Oleg 
mailto:rub...@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 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Laurence Marks 
mailto:laurence.ma...@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><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 
mailto:gabo13...@gmail.com><mailto:gabo13...@gmail.com<mailto:gabo13...@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 (2 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) =  0.000E+00
 dEij(m,k) =  0.000E+00
 dM =  (-Infinity,NaN)
 dE =   0.000E+00
 p2 =  (3.1996142E-11,0.000E+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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Re: [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  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  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 (2 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) =  0.000E+00
>>  dEij(m,k) =  0.000E+00
>>  dM =  (-Infinity,NaN)
>>  dE =   0.000E+00
>>  p2 =  (3.1996142E-11,0.000E+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
>>
>> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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Re: [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  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 (2 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) =  0.000E+00
 dEij(m,k) =  0.000E+00
 dM =  (-Infinity,NaN)
 dE =   0.000E+00
 p2 =  (3.1996142E-11,0.000E+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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Re: [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  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  on behalf of
> Laurence Marks 
> 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  gabo13...@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 (2 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) =  0.000E+00
>  dEij(m,k) =  0.000E+00
>  dM =  (-Infinity,NaN)
>  dE =   0.000E+00
>  p2 =  (3.1996142E-11,0.000E+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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Re: [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  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 (2 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) =  0.000E+00
>  dEij(m,k) =  0.000E+00
>  dM =  (-Infinity,NaN)
>  dE =   0.000E+00
>  p2 =  (3.1996142E-11,0.000E+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
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Re: [Wien] mstar: Error: dM is not finite

[Dr. K. C. Bhamu]

Thanks Prof Oleg,
See my inlined answers.
On Mon, Dec 6, 2021 at 2:12 AM Rubel, Oleg  wrote:

>
> What is your dEtol? (A meaningful value is 1e-4 ... 1e-6 Ry).

I am using dEtol=1e-5


> What happens if you raise dEtol?

Let me check it. It takes nearly 1 hr to finish the post-processing and the
mommat file is 74GB large so I do not think I can share it with you by any
means.


Regards
Bhamu


Do you mind sharing a link with the mommat file?
>
> Thank you
> Oleg
>
> 
> From: Wien  on behalf of
> Laurence Marks 
> 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  gabo13...@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 (2 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) =  0.000E+00
>  dEij(m,k) =  0.000E+00
>  dM =  (-Infinity,NaN)
>  dE =   0.000E+00
>  p2 =  (3.1996142E-11,0.000E+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
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
>
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> SEARCH the MAILING-LIST at:
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> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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Re: [Wien] mstar: Error: dM is not finite

[Rubel, Oleg]

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  on behalf of Laurence 
Marks 
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 
mailto:gabo13...@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 (2 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) =  0.000E+00
 dEij(m,k) =  0.000E+00
 dM =  (-Infinity,NaN)
 dE =   0.000E+00
 p2 =  (3.1996142E-11,0.000E+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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Re: [Wien] mstar: Error: dM is not finite

[Laurence Marks]

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
"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  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 (2 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) =  0.000E+00
>  dEij(m,k) =  0.000E+00
>  dM =  (-Infinity,NaN)
>  dE =   0.000E+00
>  p2 =  (3.1996142E-11,0.000E+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
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_7JRfDjLw$
> SEARCH the MAILING-LIST at:
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>
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Re: [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 (2 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) =  0.000E+00
 dEij(m,k) =  0.000E+00
 dM =  (-Infinity,NaN)
 dE =   0.000E+00
 p2 =  (3.1996142E-11,0.000E+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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[Wien] mstar: Error: dM is not finite

[Dr. K. C. Bhamu]

Dear Prof. Oleg,
I am running mstar with Wien2k_19.1 with PBE+SO (2 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) =  0.000E+00
 dEij(m,k) =  0.000E+00
 dM =  (-Infinity,NaN)
 dE =   0.000E+00
 p2 =  (3.1996142E-11,0.000E+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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