[Wien] ERROR in Optical Properties Calculation

[Dr. Amit Soni [MU - Jaipur]]

Dear Wien2k Users,

While performing the Optical Properties Calculation for Cu2ZnGeS4 bulk system I have received this error. The k-points calculated by mBJ calculations are 102. When I change the value of 99999 which is the value of NKMAX in Cu2ZnGeS4.inop file to some higher number more than K points i.e say 150, then this error is observed:

Commandline: x optic -c
Program input is: ""
emin,emax,nbvalmax  -5.00000000000000        3.00000000000000             9999
creating ust
kmin,kmax         -10         -10         -20          10          10
          20
forrtl: severe (174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.
78.440u 1.673s 1:20.85 99.0%          0+0k 0+0io 0pf+0w
error: command   /root/Wien2k_11.1/opticc optic.def   failed

Please suggest the required modification.


Warm Regards
Dr. Amit Soni
Associate Professor
Department of Electrical & Electronics Engg.
Manipal University,
Jaipur

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