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<p>Hi,</p>
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<p>Maybe this is the source of your problem:</p>
<p>If your system has vacuum (like graphene), then you can not apply mBJ</p>
<p>without fixing the value of c (of the mBJ potential) to a reasonable value</p>
<p>(read the explanations in the last but one paragraph of Sec. 4.5.10 of the</p>
<p>user's guide).</p>
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<p>F. Tran</p>
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<div id="divRplyFwdMsg" dir="ltr"><font color="#000000" face="Calibri, sans-serif" style="font-size: 11pt;"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of shahram soleimanpour <shsolimanpour@gmail.com><br>
<b>Sent:</b> Monday, October 28, 2019 9:08 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] error in lapw1</font>
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<div>Dear Prof. Blaha and Wien2k users,<br>
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I am doing MBJ calculations for graphene-like structurs<br>
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i counter with error in cycle 12 like:<br>
error in LAPW1<br>
Cholesky INFO = 1<br>
'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br>
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could you help me for solving this problem?<br>
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best,<br>
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Shahram <br clear="all">
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<div><em><a href="mailto:$h@hr@m" target="_blank"><font color="#00cccc" face="courier new,monospace">$h@hr@m</font></a></em></div>
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