[Wien] ERROR in Optical Properties Calculation

[Dr. K. C. Bhamu]

Dear Dr Amit

According to reply of Prof Blaha in his previous mails. The 9999 number is
given by default and one can run the calculation without changing this
number. Try your calculation keeping this number fix. any comment from
experts may also help you.

regards








*------------------------------------------------Dr. K. C. Bhamu(Dr. D. S.
Kothari Postdoc Fellow)Thin Films & Membrane Science Lab.Department of
PhysicsUniversity of Rajasthan, Jaipur, IndiaMob. No.  +91-9782911977*

On Tue, Jun 23, 2015 at 8:25 PM, Dr. Amit Soni [MU - Jaipur] <
amit.soni at jaipur.manipal.edu> wrote:

>  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
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150624/65d432f1/attachment.html>