[Wien] effective mass calculation using mstar

[Rubel, Oleg]

Hi Burhan,

It would be better if I could reproduce the error on my end. The easiest way would be to share a link to the tar.gz file of your complete case folder.

Thanks
Oleg

P.S. Your email did not come through the mailing list (need to register?)

> On Dec 6, 2023, at 7:08 AM, Rubel, Oleg <rubelo at mcmaster.ca> wrote:
> 
> Caution: External email.
> 
> Hi,
> 
> thank you for the interest in mstar code! Please send your support request via WIEN2k mailing list for the benefit of other users.
> 
> Best regards 
> Oleg
> 
> --
> Oleg Rubel (PhD, PEng)
> Department of Materials Science and Engineering
> McMaster University
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> Email: rubelo at mcmaster.ca
> Tel: +1-905-525-9140, ext. 24094
> Web: http://olegrubel.mcmaster.ca
> 
>> On Dec 6, 2023, at 00:14, Burhan Ahmed <burhan.ahmed at aus.ac.in> wrote:
>> 
>>  
>> Caution: External email.
>> 
>> dear experts, I want to calculate the effective mass by mstar script. I did the steps mentioned in the article "Perturbation approach to ab initio effective mass calculations" by Oleg Rubel. 
>> 
>> All the steps did works fine for me but when I run the final " x mstar -up -settol 1.0e-5" , I got the error that dM is not finite. I tried with 1.0e-1...1.0e-6 but got the same error. What may be a possible solution of this?
>> 
>> indrajit at Indrajit:~/Documents/bi2se3$ x mstar -up -settol 1.0e-5
>>  Detected input arguments = 2
>>  Input mommat file = ./bi2se3.mommat2up
>>  Degeneracy tolerance dEtol = 1.0e-5 [Ha]
>>  Confirming text-to-number conversion dEtol =  1.00000E-05 [Ha]
>>  The input file ./bi2se3.mommat2up was found.
>>   number of lines in mommat file = 1276410
>>  Entering the main loop...
>>  ikpt =           1
>>  n =           1
>>  k =           3
>>  m =           1
>>  alpha =           1
>>  beta =           1
>>  pij(alpha,n,k) = (NaN,NaN)
>>  pij(beta,k,m) = (NaN,NaN)
>>  pij(beta,n,k) = (NaN,NaN)
>>  pij(alpha,k,m) = (NaN,NaN)
>>  dEij(n,k) =  4.6810001E-05
>>  dEij(m,k) =  4.6810001E-05
>>  dM =  (NaN,NaN)
>>  dE =  -4.6810001E-05
>>  p2 =  (NaN,NaN)
>> Error: dM is not finite
>> 0.232u 0.032s 0:00.26 100.0% 0+0k 0+32io 0pf+0w
>> 
>> 
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