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<div dir="ltr" data-setdir="false">Dear Dr. Blaha</div><div dir="ltr" data-setdir="false">The way you proposed, just worked for RKm=6, and the error below appeared for the case of RKm=7:</div><div dir="ltr" data-setdir="false"><span></span><div> 'SELECT' - no energy limits found for atom 1 L= 0 <br> 'SELECT' - E-bottom -520.00000 E-top -520.00000 <br></div><div><br></div><div dir="ltr" data-setdir="false">It is worth to mention that since for Si-muffin tin radius 1.68, there is a huge charge leak out, I set the muffin tin raddii as:</div><div dir="ltr" data-setdir="false"><br></div></div><div dir="ltr" data-setdir="false"><div> 1 42.0 2.12 2.2<br clear="none"> 2 14.0 1.68 2.1<br clear="none"> 3 7.0 1.61 1.2<br clear="none"> 4 7.0 1.60 1.2</div><div><br></div></div>
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On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter Blaha <peter.blaha@tuwien.ac.at> wrote:
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<div><div dir="ltr">First of all, setrmt gives:<br clear="none"> 1 42.0 2.12 2.12<br clear="none"> 2 14.0 1.68 1.68<br clear="none"> 3 7.0 1.61 1.60<br clear="none"> 4 7.0 1.60 1.60<br clear="none"><br clear="none">So the N radii are much larger and Si and Mo smaller.<br clear="none"><br clear="none">It might be that the ghostband comes from N-2s, as the small RMT may not <br clear="none">allow for 2 radial functions. You could try to remove the LO for N-s <br clear="none">(only keep:<br clear="none"> 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global <br clear="none">APW/LAPW)<br clear="none"> 0 -1.07 0.0010 CONT 1<br clear="none"> 1 0.30 0.0000 CONT 1<br clear="none">for the N atoms (maybe use instead a HDLO).<br clear="none"><br clear="none"><br clear="none">Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien:<br clear="none">> MoSi2N4<br clear="none">> H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2<br clear="none">> MODE OF CALC=RELA unit=bohr<br clear="none">> 5.502431 5.502431 38.534460 90.000000 90.000000120.000000<br clear="none">> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br clear="none">> MULT= 1 ISPLIT= 4<br clear="none">> Mo1 NPT= 781 R0=0.00001000 RMT= 2.2000 Z: 42.000<br clear="none">> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none">> 0.0000000 1.0000000 0.0000000<br clear="none">> 0.0000000 0.0000000 1.0000000<br clear="none">> ATOM -2: X=0.66666666 Y=0.33333334 Z=0.14710600<br clear="none">> MULT= 2 ISPLIT= 4<br clear="none">> -2: X=0.66666668 Y=0.33333334 Z=0.85289400<br clear="none">> Si1 NPT= 781 R0=0.00010000 RMT= 2.1000 Z: 14.000<br clear="none">> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none">> 0.0000000 1.0000000 0.0000000<br clear="none">> 0.0000000 0.0000000 1.0000000<br clear="none">> ATOM -3: X=0.33333333 Y=0.66666667 Z=0.82807700<br clear="none">> MULT= 2 ISPLIT= 4<br clear="none">> -3: X=0.33333334 Y=0.66666667 Z=0.17192300<br clear="none">> N 1 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000<br clear="none">> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none">> 0.0000000 1.0000000 0.0000000<br clear="none">> 0.0000000 0.0000000 1.0000000<br clear="none">> ATOM -4: X=0.66666666 Y=0.33333334 Z=0.93855400<br clear="none">> MULT= 2 ISPLIT= 4<br clear="none">> -4: X=0.66666668 Y=0.33333334 Z=0.06144600<br clear="none">> N 2 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000<br clear="none">> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none">> 0.0000000 1.0000000 0.0000000<br clear="none">> 0.0000000 0.0000000 1.0000000<br clear="none"><br clear="none">-- <br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300<br clear="none">Email: <a shape="rect" ymailto="mailto:peter.blaha@tuwien.ac.at" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <a shape="rect" href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a><div class="yqt2782918139" id="yqtfd90102"><br clear="none">-------------------------------------------------------------------------<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div></div>
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