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
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