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<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">dear experts, I want to calculate the effective mass by mstar script. I did the steps
mentioned in the article "</span><span style="font-family: CMBX12; font-size: 15pt; color: rgb(0, 0, 0);"><b>Perturbation approach to
</b></span><span style="font-family: CMBXTI10; font-size: 15pt; color: rgb(0, 0, 0);"><b><i>ab initio
</i></b></span><span style="font-family: CMBX12; font-size: 15pt; color: rgb(0, 0, 0);"><b>effective mass calculations"
</b>by Oleg Rubel. </span></div>
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<div class="elementToProof"><span style="font-family: CMBX12; font-size: 15pt; color: rgb(0, 0, 0);">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?</span></div>
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<div class="elementToProof"><span style="font-family: CMBX12; font-size: 15pt; color: rgb(0, 0, 0);">indrajit@Indrajit:~/Documents/<wbr>bi2se3$ x mstar -up -settol 1.0e-5<br>
Detected input arguments = 2<br>
Input mommat file = ./bi2se3.mommat2up<br>
Degeneracy tolerance dEtol = 1.0e-5 [Ha]<br>
Confirming text-to-number conversion dEtol = 1.00000E-05 [Ha]<br>
The input file ./bi2se3.mommat2up was found.<br>
number of lines in mommat file = 1276410<br>
Entering the main loop...<br>
ikpt = 1<br>
n = 1<br>
k = 3<br>
m = 1<br>
alpha = 1<br>
beta = 1<br>
pij(alpha,n,k) = (NaN,NaN)<br>
pij(beta,k,m) = (NaN,NaN)<br>
pij(beta,n,k) = (NaN,NaN)<br>
pij(alpha,k,m) = (NaN,NaN)<br>
dEij(n,k) = 4.6810001E-05<br>
dEij(m,k) = 4.6810001E-05<br>
dM = (NaN,NaN)<br>
dE = -4.6810001E-05<br>
p2 = (NaN,NaN)<br>
Error: dM is not finite<br>
0.232u 0.032s 0:00.26 100.0% 0+0k 0+32io 0pf+0w</span></div>
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