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<p style="margin-top:0;margin-bottom:0">Hi Prof Blaha,</p>
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<p style="margin-top:0;margin-bottom:0">I tried by removing RLOs from As but I still get the same semicore error in the 1st scf cycle.</p>
<p style="margin-top:0;margin-bottom:0">I have done many calculations with GaAs <span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">before
with RLOs for As but I didn't have any</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">problem.</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">I also tried with different
Rmt, and even a different Cd3As2 structure, but I still get the</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">same error. Is there any
other parameter I should change?</span></p>
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</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Thanks,</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Fhokrul</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, April 23, 2018 8:57 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation</font>
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<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">Remove the RLOs from As. There are no semicore As-p states.<br>
<br>
-- <br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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