Re: [Wien] effective mass calculation using mstar

[Rubel, Oleg]

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