<div dir="ltr"><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;color:rgb(34,34,34);font-family:arial;font-style:normal;font-weight:bold;font-size:13px;border:1px solid rgb(221,221,221);line-height:1"><a href="https://drive.google.com/file/d/1M56zOwKfuqpyYqutoroTd08gm_ZVksOi/view?usp=drive_web" target="_blank" style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0;border:none" aria-label="bi2se3.tar.gz"><img style="vertical-align: bottom; border: none;" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="color:rgb(17,85,204);text-decoration:none;vertical-align:bottom">bi2se3.tar.gz</span></a><img src="//ssl.gstatic.com/ui/v1/icons/common/x_8px.png" style="opacity: 0.55; cursor: pointer; float: right; position: relative; top: -1px; display: none;"></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 6, 2023 at 7:24 PM Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca">rubelo@mcmaster.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Burhan,<br>
<br>
It would be better if I could reproduce the error on my end. The easiest way would be to share a link to the tar.gz file of your complete case folder.<br>
<br>
Thanks<br>
Oleg<br>
<br>
P.S. Your email did not come through the mailing list (need to register?)<br>
<br>
> On Dec 6, 2023, at 7:08 AM, Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>> wrote:<br>
> <br>
> Caution: External email.<br>
> <br>
> Hi,<br>
> <br>
> thank you for the interest in mstar code! Please send your support request via WIEN2k mailing list for the benefit of other users.<br>
> <br>
> Best regards <br>
> Oleg<br>
> <br>
> --<br>
> Oleg Rubel (PhD, PEng)<br>
> Department of Materials Science and Engineering<br>
> McMaster University<br>
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada<br>
> Email: <a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a><br>
> Tel: +1-905-525-9140, ext. 24094<br>
> Web: <a href="http://olegrubel.mcmaster.ca" rel="noreferrer" target="_blank">http://olegrubel.mcmaster.ca</a><br>
> <br>
>> On Dec 6, 2023, at 00:14, Burhan Ahmed <<a href="mailto:burhan.ahmed@aus.ac.in" target="_blank">burhan.ahmed@aus.ac.in</a>> wrote:<br>
>> <br>
>> <br>
>> Caution: External email.<br>
>> <br>
>> 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. <br>
>> <br>
>> 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?<br>
>> <br>
>> indrajit@Indrajit:~/Documents/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<br>
>> <br>
>> <br>
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</blockquote></div>