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
