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Hi,
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<div>thank you for the interest in mstar code! Please send your support request via WIEN2k mailing list for the benefit of other users.</div>
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<div>Best regards </div>
<div>Oleg<br>
<br>
<div dir="ltr"><span style="background-color: rgba(255, 255, 255, 0);">--<br>
Oleg Rubel (PhD, PEng)<br>
Department of Materials Science and Engineering<br>
McMaster University<br>
JHE 359, <a href="x-apple-data-detectors://0/1" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="address" x-apple-data-detectors-result="0/1" style="-webkit-text-decoration-color: rgba(0, 0, 0, 0.258824);">1280 Main Street West, Hamilton,
Ontario L8S 4L8, Canada</a><br>
Email: <a href="mailto:rubelo@mcmaster.ca" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="link" x-apple-data-detectors-result="0/2" style="-webkit-text-decoration-color: rgba(0, 0, 0, 0.258824);">rubelo@mcmaster.ca</a><br>
Tel: <a href="tel:+1-905-525-9140;24094" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="telephone" x-apple-data-detectors-result="0/3" style="-webkit-text-decoration-color: rgba(0, 0, 0, 0.258824);">+1-905-525-9140, ext. 24094</a><br>
Web: <a href="http://olegrubel.mcmaster.ca/" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="link" x-apple-data-detectors-result="0/4" style="-webkit-text-decoration-color: rgba(0, 0, 0, 0.258824);">http://olegrubel.mcmaster.ca</a></span></div>
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<blockquote type="cite">On Dec 6, 2023, at 00:14, Burhan Ahmed <burhan.ahmed@aus.ac.in> wrote:<br>
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<div style="color:#000000;"><span style="color:#000000; font-weight:bold;">Caution:
</span>External email. </div>
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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>
<div class="elementToProof"><span style="font-family: CMBX12; font-size: 15pt; color: rgb(0, 0, 0);"><br>
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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>
<div class="elementToProof"><span style="font-family: CMBX12; font-size: 15pt; color: rgb(0, 0, 0);"><br>
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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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