<div dir="ltr"><br><div class="gmail_extra">This problem is about "LAPW2: semicore band-ranges too large" not for band gap too large it was by mistake.</div><div class="gmail_extra"><br></div><div> I went through the FAQ [<a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html</a><span style="font-size:12.8px">] </span>and mailing list and followed all possible ways (PRATT, -in1new, MSR1a, reduced mixing, removed LOs for heavier atom, reduced rmt, set scf for loose convergence parameters and all that I came to know from the mailing list and UG) but I could not solve the issue. Could someone test this structure and tell me what causes the semi-core band-ranges too large [QTL-B] error?</div><div><br></div><div><br><div><br></div><div><br></div>bleble <wbr> <wbr> <br></div><div dir="ltr"><div>P LATTICE,NONEQUIV.ATOMS: 8 123_P4/mmm <wbr> <br>MODE OF CALC=RELA unit=bohr <wbr> <br> 10.108374 10.108374 14.295400 90.000000 90.000000 90.000000 <br>ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000<br> MULT= 2 ISPLIT= 8<br> -1: X=0.50000000 Y=0.00000000 Z=0.50000000<br>Ba1 NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 56.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -2: X=0.00000000 Y=0.50000000 Z=0.00000000<br> MULT= 2 ISPLIT= 8<br> -2: X=0.50000000 Y=0.00000000 Z=0.00000000<br>Ba2 NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 56.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -3: X=0.00000000 Y=0.00000000 Z=0.75000000<br> MULT= 2 ISPLIT=-2<br> -3: X=0.00000000 Y=0.00000000 Z=0.25000000<br>Si1 NPT= 781 R0=0.00010000 RMT= 1.64 Z: 14.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -4: X=0.50000000 Y=0.50000000 Z=0.75000000<br> MULT= 2 ISPLIT=-2<br> -4: X=0.50000000 Y=0.50000000 Z=0.25000000<br>Si2 NPT= 781 R0=0.00010000 RMT= 1.64 Z: 14.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -5: X=0.75000000 Y=0.75000000 Z=0.75000000<br> MULT= 8 ISPLIT= 8<br> -5: X=0.25000000 Y=0.25000000 Z=0.25000000<br> -5: X=0.25000000 Y=0.75000000 Z=0.75000000<br> -5: X=0.75000000 Y=0.25000000 Z=0.25000000<br> -5: X=0.25000000 Y=0.25000000 Z=0.75000000<br> -5: X=0.75000000 Y=0.75000000 Z=0.25000000<br> -5: X=0.75000000 Y=0.25000000 Z=0.75000000<br> -5: X=0.25000000 Y=0.75000000 Z=0.25000000<br>O 1 NPT= 781 R0=0.00010000 RMT= 1.91 Z: 8.000 <br>LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068<br> 0.0000000-0.7071068 0.7071068<br> -1.0000000 0.0000000 0.0000000<br>ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT=-2<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.91 Z: 8.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000<br> MULT= 1 ISPLIT=-2<br>O 3 NPT= 781 R0=0.00010000 RMT= 1.91 Z: 8.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -8: X=0.50000000 Y=0.50000000 Z=0.50000000<br> MULT= 1 ISPLIT=-2<br>O 4 NPT= 781 R0=0.00010000 RMT= 1.91 Z: 8.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 16 NUMBER OF SYMMETRY OPERATIONS<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 3<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 4<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 5<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 6<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 7<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 8<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 9<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 10<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 11<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 12<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 13<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 14<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 15<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 16<br><br></div></div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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