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<body class='hmmessage'><div dir='ltr'>what are you using is : Onsiteexact-exchange<br><br>as mentionned in the UG : Onsiteexact-exchange will NOT improve gaps in sp-semiconductors. page 48<br><br>you MUST use Unscreened and screened hybrid functionals 4.5.8 page 49 in the UG<br><br>Regards<br>abdel<br><br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Thu, 4 Apr 2013 12:16:52 +0530<br>From: dashoralpa@gmail.com<br>To: Wien@zeus.theochem.tuwien.ac.at<br>Subject: [Wien] Error while using Hybrid functional<br><br><div dir="ltr">Dear Wien2k Users,<div><br></div><div>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:</div>
<div><div>1. run: runsp_lapw -p (scf completed without any error) with PBE-sol functional </div><div>2. made case.ineece file as follows:</div><div> -9.0 3</div><div> 1 1 2</div><div>
2 1 2</div><div> 3 1 2</div><div> HYBR</div><div> 0.25</div><div>3. run: runsp_lapw -eece -p </div><div> at the end of first cycle following error was occur </div><div>
ORB END</div><div> ORB END</div><div> set: no match</div><div>No error file was generated.</div><div><br></div><div>I am enclosing herewith the structure file also.</div><div>
Kindly suggest me, how to remove this error.</div><div><br></div><div>With kind regards,</div><div><br></div>-- </div><div><br>Alpa Dashora
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