[Wien] Error while using Hybrid functional
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,
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
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