[Wien] Error while using Hybrid functional

abdel Mar.. abdel3a000 at hotmail.fr
Thu Apr 4 13:04:08 CEST 2013

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


Date: Thu, 4 Apr 2013 12:16:52 +0530
From: dashoralpa at gmail.com
To: Wien at 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:   -9.0    3   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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