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
CZSS.struct
Description: Binary data
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