[Wien] mstar: Error: dM is not finite

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sun Dec 5 09:30:42 CET 2021


Dear Prof. Oleg,
I am running mstar with Wien2k_19.1 with PBE+SO (20000 kpt, rkmax=8, lvns
=6).
I am getting ebelow error:

 KP: 1876 bands: 856 progress:  75%
 KP: 1877 bands: 854 progress:  75%
 ikpt =                  1878
 n =                    39
 k =                    40
 m =                    39
 alpha =                     1
 beta =                     1
 pij(alpha,n,k) = (-3.6972599E-06,1.5258900E-06)
 pij(beta,k,m) = (-3.6972599E-06,-1.5258900E-06)
 pij(beta,n,k) = (-3.6972599E-06,1.5258900E-06)
 pij(alpha,k,m) = (-3.6972599E-06,-1.5258900E-06)
 dEij(n,k) =  0.0000000E+00
 dEij(m,k) =  0.0000000E+00
 dM =  (-Infinity,NaN)
 dE =   0.0000000E+00
 p2 =  (3.1996142E-11,0.0000000E+00)
Error: dM is not finite

Should I do a fresh calculation with less number of k-points or the error
is about something else?
Let me know if I need to share any files.

Thanks and regards
Bhamu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20211205/b40dee11/attachment.htm>


More information about the Wien mailing list