# Re: [Wien] effective mass calculation using mstar

Hi,

thank you for the interest in mstar code! Please send your support request via WIEN2k mailing list for the benefit of other users.

Best regards
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On Dec 6, 2023, at 00:14, Burhan Ahmed <burhan.ah...@aus.ac.in> wrote:

﻿
 Caution: External email.

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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