[Wien] effective mass calculation using mstar

[Burhan Ahmed]

 bi2se3.tar.gz
<https://drive.google.com/file/d/1M56zOwKfuqpyYqutoroTd08gm_ZVksOi/view?usp=drive_web>

On Wed, Dec 6, 2023 at 7:24 PM Rubel, Oleg <rubelo at mcmaster.ca> wrote:

> 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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