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 <rub...@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 <rub...@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: rub...@mcmaster.ca > > Tel: +1-905-525-9140, ext. 24094 > > Web: http://olegrubel.mcmaster.ca > > > >> On Dec 6, 2023, at 00:14, Burhan Ahmed <burhan.ah...@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@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 > >> > >> > > _______________________________________________ > > 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 > > _______________________________________________ > 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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