[Wien] Error while using Hybrid functional

alpa dashora dashoralpa at gmail.com
Thu Apr 4 08:46:52 CEST 2013


Dear Wien2k Users,

I am running Wien2k calculation for semiconductor compound Cu2ZnSiS4. Using
mbj potential, the band gap was very low as compared to the expt. value. So
I have decided to use hybrid functional.  I have used the following steps:
1. run: runsp_lapw -p (scf completed without any error) with PBE-sol
functional
2. made case.ineece file as follows:
   -9.0    3
   1   1  2
   2   1  2
   3   1  2
   HYBR
   0.25
3. run: runsp_lapw -eece -p
    at the end of  first cycle following error was occur
     ORB END
     ORB END
     set: no match
No error file was generated.

I am enclosing herewith the structure file also.
Kindly suggest me, how to remove this error.

With kind regards,

-- 

Alpa Dashora
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