[Wien] effective mass calculation using mstar

[Burhan Ahmed]

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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