[Wien] Error while using Hybrid functional

2013-04-03 Thread alpa dashora 
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:
   -9.03
   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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Re: [Wien] Error while using Hybrid functional

2013-04-04 Thread abdel Mar.. 
what are you using is : Onsiteexact-exchange

as mentionned in the UG : Onsiteexact-exchange will NOT improve gaps in 
sp-semiconductors. page 48

you MUST use  Unscreened and screened hybrid functionals 4.5.8 page 49 in the  
UG

Regards
abdel


Date: Thu, 4 Apr 2013 12:16:52 +0530
From: dashora...@gmail.com
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Error while using Hybrid functional

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:   -9.03   1   1  2
   2   1  2   3   1  2   HYBR   0.253. run: runsp_lapw -eece -p at the end 
of  first cycle following error was occur 
 ORB END ORB END set: no matchNo 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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